example-use-cases/chemical-components/fetch_chemical_descriptors.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "608705e1-ae70-478f-9701-b4c4248acfbe",
   "metadata": {},
   "source": [
    "# Fetch Descriptors for Chemical Components IDs"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b6796f66-3cae-45fe-9ae0-e1385fee55cd",
   "metadata": {},
   "source": [
    "## Introduction\n",
    "\n",
    "Many structures in the [RCSB Protein Data Bank](https://www.rcsb.org) contain chemical components that are not amino acids. This includes cofactors like NAD<sup>+</sup> or thiamine pyrophosphate, substrate analogs, metal ions, or drug candidates. Structure files in the RCSB PDB include these chemical components in clearly structured formats that can be readily identified and retrieved. Each chemical components has a unique alphanumeric identifier (e.g., NDP for NADPH or dihydro-nicotinamide-adenine-dinucleotide phosphate) in a number of computer compatible formats. This notebook is designed to help you identify chemical components by their IDs and then fetch the SMILES, InChI, etc. strings associated with them.\n",
    "\n",
    "Inputs: id, name, formula, pdbx_formal_charge, formula_weight, or type\n",
    "Outputs: InChI, InChIKey,SMILES, SMILES_stereo\n",
    "\n",
    "The code in this notebook is designed to perform the following tasks:\n",
    "\n",
    "1. Run a Search API query to retrieve all desired chemical component IDs\n",
    "2. Use a Data API query to retrieve data on all chemical components\n",
    "\n",
    "### Questions\n",
    "\n",
    "* What types of chemical components are found in the RCSB PDB?\n",
    "* What is a SMILES string? an InChIKey?\n",
    "* How can I obtain computationally compatible versions of chemical components that are found in the PDB archive?\n",
    "* How can I expand or shrink the output from a search?\n",
    "\n",
    "### Learning Objectives\n",
    "\n",
    "* To search for and retrieve chemical component data from the RCSB PDB APIs\n",
    "* To store the obtained data in file formats or data structures that will be useful in future computation\n",
    "\n",
    "### Purpose\n",
    "\n",
    "This notebook is designed to help you fetch all chemical component IDs and then fetch the SMILES, InChI, etc. strings associated with them. "
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8608c310-ce0f-4cd5-8f38-eeee3d724207",
   "metadata": {},
   "source": [
    "## Libraries\n",
    "\n",
    "These libraries will be called in the coding cells in this notebook. \n",
    "\n",
    "| Library | Abbreviation |Contents | Source |\n",
    "| :-----: | ------------ | :------- | :----- |\n",
    "| json | json | library for working with JavaScript Object Notation for data interchange| [json — JSON encoder and decoder](https://docs.python.org/3/library/json.html) |\n",
    "| rcsbsearchapi | N/A | library for automated searching of the [RCSB Protein Data Bank](https://www.rcsb.org)| [py-rcsbsearchapi on GitHub](https://github.com/rcsb/py-rcsbsearchapi) |\n",
    "| python_graphql_client | GraphQL | library for making requests from a graphql server | [PyPi page on python_graphql_client](https://pypi.org/project/python-graphql-client/) |\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8d08a9f3-ec48-4be0-9a2f-4dec1ff26c93",
   "metadata": {},
   "source": [
    "## Installation\n",
    "\n",
    "To use this notebook, you will need to have the following libraries installed in your computing environment: json, rcsbsearchapi, python_graphql_client. To install from the command line on your computer, use this command:\n",
    "\n",
    "`pip install json`\\\n",
    "`pip install rcsbsearchapi`\\\n",
    "`pip install python_graphql_client`\n",
    "\n",
    "To install from within a Jupyter notebook or CoLab notebook, you need to type the same command in a coding cell, preceded by an exclamation point.\n",
    "\n",
    "`!pip install json`\\\n",
    "`!pip install rcsbsearchapi`\\\n",
    "`!pip install python_graphql_client`\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "bee74152-3ac4-4257-be2a-f2de3bbea49c",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Use this coding cell to install necessary libraries if they are not already in your system or environment\n",
    "!pip install json\n",
    "!pip install rcsbsearchapi\n",
    "!pip install python_graphql_client"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0edae8a4-a3bb-4f47-a506-9a68a5a7f910",
   "metadata": {},
   "source": [
    "## Notebook Contents\n",
    "\n",
    "Then coding cell below contains all of the raw code for this example. **Experienced coders** should use this as you see fit.\n",
    "\n",
    "For **novice coders**, the code is broken up into smaller chunks in the subsequent coding cells, with stepwise inputs and outputs to better explain how this code can be used."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "eb7b9186-c308-41b8-a303-8f24775b526d",
   "metadata": {},
   "outputs": [],
   "source": [
    "# For Experienced Coders\n",
    "\n",
    "# Minimal Python script to fetch all chemical component IDs and then \n",
    "# fetch the SMILES, InChI, etc. strings associated with them\n",
    "# Requires the following modules to be installed:\n",
    "\n",
    "import json\n",
    "from rcsbsearchapi.search import AttributeQuery\n",
    "from python_graphql_client import GraphqlClient as GraphQL\n",
    "\n",
    "# Step 1: Run search to retrieve all chemical component IDs\n",
    "q1 = AttributeQuery(\"rcsb_chem_comp_container_identifiers.comp_id\", \"exists\", service=\"text_chem\")\n",
    "results = [mol for mol in q1(\"mol_definition\")]\n",
    "\n",
    "subListSize = 300\n",
    "resultsSubListL = [results[i:i+subListSize] for i in range(0, len(results), subListSize)]\n",
    "\n",
    "# Step 2: Run data API query to retrieve data on all chemical components\n",
    "url_data_api = 'https://data.rcsb.org/graphql'\n",
    "client = GraphqlClient(endpoint=url_data_api)  # instantiate client with the RCSB Data API endpoint\n",
    "query_method = \"\"\"\n",
    "query structure ($comp_ids: [String!]!) {\n",
    "  chem_comps(comp_ids:$comp_ids){\n",
    "        chem_comp {\n",
    "            id\n",
    "            name\n",
    "            formula\n",
    "            pdbx_formal_charge\n",
    "            formula_weight\n",
    "            type\n",
    "        }\n",
    "        rcsb_chem_comp_descriptor {\n",
    "            InChI\n",
    "            InChIKey\n",
    "            SMILES\n",
    "            SMILES_stereo\n",
    "        }\n",
    "    }\n",
    "}\n",
    "\"\"\"\n",
    "\n",
    "# Iterate over each sublist and perform the data API query\n",
    "for subList in resultsSubListL:\n",
    "    query_variables = {\"comp_ids\": subList}\n",
    "    dataResult = client.execute(query=query_method, variables=query_variables)\n",
    "    data = dataResult['data']  # This will contain your data API query results--process/rewrangle this as needed or desired\n",
    "    # Print out the first result\n",
    "    print(json.dumps(data[\"chem_comps\"][0], indent=2))  # Probably don't want to print out everything, but this is one way to do it while testing"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "99c39144-6d81-43e6-b6ca-c4bcf76dc2e1",
   "metadata": {},
   "source": [
    "## Importing Libraries\n",
    "\n",
    "The following simply imports the required libraries that contain the methods that are called in this notebook."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "d7139dd2-5aaa-4491-a96e-f5f926eacd27",
   "metadata": {},
   "outputs": [],
   "source": [
    "# For novice or intermediate coders - importing resources\n",
    "\n",
    "# Requires the following modules to be installed on your system and then imported using these commands:\n",
    "\n",
    "import json\n",
    "from rcsbsearchapi.search import AttributeQuery\n",
    "from python_graphql_client import GraphqlClient as GraphQL\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "da9f910e-9b92-4fc0-823d-ad545b725056",
   "metadata": {},
   "source": [
    "## Step 1 \n",
    "\n",
    "To start this process need to use the AttributeQuery method from rcsbsearchapi.search library. In the next coding cell, we will search the RCSB PDB website for the ID of chemical components found on the website. This is then converted to a list and the final command simply tells us the number of items in that list."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "490ee066-4eda-45d7-b7dc-554925c756ad",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "There are 44029 chemical components in the RCSB PDB.\n"
     ]
    }
   ],
   "source": [
    "# Step 1: Run search to retrieve all chemical component IDs\n",
    "\n",
    "# Paul - I need an explanation for standard terms I have not seen before. \n",
    "# Paul - rcsb_chem_container_identifiers.comp_id - this looks like a searchable term, but I have not seen it before.\n",
    "\n",
    "q1 = AttributeQuery(\"rcsb_chem_comp_container_identifiers.comp_id\", \"exists\", service=\"text_chem\")\n",
    "results = [mol for mol in q1(\"mol_definition\")]  # Paul - I am not familiar with the use of a for loop in this setting. I'm not sure how to deal with this.\n",
    "\n",
    "subListSize = 300\n",
    "resultsSubListL = [results[i:i+subListSize] for i in range(0, len(results), subListSize)]\n",
    "\n",
    "# Paul - I suggest including the next line of code. Before printing anything, let's find out how many items were returned by the search\n",
    "print(f\"There are {len(results)} chemical components in the RCSB PDB.\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c1076ea3-8ba7-458a-8038-cebb407727a2",
   "metadata": {},
   "source": [
    "## Step 2\n",
    "\n",
    "In this step, we first declare a variable that points to the data API on the RCSB PDB website. Then the query extracts data about the chemical components into a dictionary. The query_method "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "7fbbe1d9-bd7f-4cf4-b568-28f47dee91b9",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Step 2: Run data API query to retrieve data on all chemical components\n",
    "\n",
    "# Paul - these comments need a lot more detail for novice coders. It might even be good to have a markdown cell before each coding cell to explain what's coming up next.\n",
    "\n",
    "url_data_api = 'https://data.rcsb.org/graphql'\n",
    "client = GraphQL(endpoint=url_data_api)  # instantiate client with the RCSB Data API endpoint\n",
    "\n",
    "# Paul - how was this query_method generated? Was it just clipped from an Advanced Search page on the PDB?\n",
    "\n",
    "query_method = \"\"\"\n",
    "query structure ($comp_ids: [String!]!) {\n",
    "  chem_comps(comp_ids:$comp_ids){\n",
    "        chem_comp {\n",
    "            id\n",
    "            name\n",
    "            formula\n",
    "            pdbx_formal_charge\n",
    "            formula_weight\n",
    "            type\n",
    "        }\n",
    "        rcsb_chem_comp_descriptor {\n",
    "            InChI\n",
    "            InChIKey\n",
    "            SMILES\n",
    "            SMILES_stereo\n",
    "        }\n",
    "    }\n",
    "}\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0f74db77-1910-4377-ba13-aeac6914b6d8",
   "metadata": {},
   "source": [
    "## Step 3\n",
    "\n",
    "The final step is to produce the results we want to see and store for future use. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "6b1f822a-8636-4a06-8292-40f805ce979d",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"001\",\n",
      "    \"name\": \"1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID\\n4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER\",\n",
      "    \"formula\": \"C35 H42 F2 N2 O6\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 624.715,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1\",\n",
      "    \"InChIKey\": \"NBYCDVVSYOMFMS-VMPREFPWSA-N\",\n",
      "    \"SMILES\": \"COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F\",\n",
      "    \"SMILES_stereo\": \"COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"08S\",\n",
      "    \"name\": \"3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE\",\n",
      "    \"formula\": \"C22 H20 Cl F N4 O3 S3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 539.066,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)\",\n",
      "    \"InChIKey\": \"XDXFUKUYVISSEI-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl\",\n",
      "    \"SMILES_stereo\": \"CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"0JA\",\n",
      "    \"name\": \"2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide\",\n",
      "    \"formula\": \"C27 H19 Cl F N5 O3 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 547.988,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)\",\n",
      "    \"InChIKey\": \"MDPMAXSABUPRJI-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6\",\n",
      "    \"SMILES_stereo\": \"c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"0SO\",\n",
      "    \"name\": \"tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate\",\n",
      "    \"formula\": \"C23 H35 N5 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 429.556,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)\",\n",
      "    \"InChIKey\": \"NTCPUSCJDOSUEX-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C\",\n",
      "    \"SMILES_stereo\": \"Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"11Z\",\n",
      "    \"name\": \"11-cyclohexylundecanoic acid\",\n",
      "    \"formula\": \"C17 H32 O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 268.435,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)\",\n",
      "    \"InChIKey\": \"WFTPSUGFEZHCGU-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"C1CCC(CC1)CCCCCCCCCCC(=O)O\",\n",
      "    \"SMILES_stereo\": \"C1CCC(CC1)CCCCCCCCCCC(=O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"1AJ\",\n",
      "    \"name\": \"6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone\",\n",
      "    \"formula\": \"C11 H11 N3 O S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 233.29,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C11H11N3OS/c15-11(14-5-3-12-8-14)13-4-1-10-9(7-13)2-6-16-10/h2-3,5-6,8H,1,4,7H2\",\n",
      "    \"InChIKey\": \"APSNVRPXZYEUPY-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1csc2c1CN(CC2)C(=O)n3ccnc3\",\n",
      "    \"SMILES_stereo\": \"c1csc2c1CN(CC2)C(=O)n3ccnc3\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"1JA\",\n",
      "    \"name\": \"2-ethylpyridine-4-carboximidothioic acid\",\n",
      "    \"formula\": \"C8 H10 N2 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 166.243,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)\",\n",
      "    \"InChIKey\": \"AEOCXXJPGCBFJA-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CCc1cc(ccn1)C(=N)S\",\n",
      "    \"SMILES_stereo\": \"CCc1cc(ccn1)C(=N)S\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"1RY\",\n",
      "    \"name\": \"[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate\",\n",
      "    \"formula\": \"C8 H13 F N3 O12 P3 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 487.186,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C8H13FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m0/s1\",\n",
      "    \"InChIKey\": \"WIEOLFZNMKSGEX-NTSWFWBYSA-N\",\n",
      "    \"SMILES\": \"C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F\",\n",
      "    \"SMILES_stereo\": \"C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"21B\",\n",
      "    \"name\": \"Nortriptyline\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "  },\n",
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      "    \"InChI\": \"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3\",\n",
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      "    \"SMILES\": \"CNCCC=C1c2ccccc2CCc3c1cccc3\",\n",
      "    \"SMILES_stereo\": \"CNCCC=C1c2ccccc2CCc3c1cccc3\"\n",
      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"2A3\",\n",
      "    \"name\": \"(2R)-2-aminopropan-1-ol\",\n",
      "    \"formula\": \"C3 H9 N O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 75.11,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1\",\n",
      "    \"InChIKey\": \"BKMMTJMQCTUHRP-GSVOUGTGSA-N\",\n",
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      "    \"SMILES_stereo\": \"C[C@H](CO)N\"\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"2IQ\",\n",
      "    \"name\": \"2-(hexylamino)ethanoic acid\",\n",
      "    \"formula\": \"C8 H17 N O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C8H17NO2/c1-2-3-4-5-6-9-7-8(10)11/h9H,2-7H2,1H3,(H,10,11)\",\n",
      "    \"InChIKey\": \"DAQPDSNNUNDKNX-UHFFFAOYSA-N\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"2RW\",\n",
      "    \"name\": \"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate\",\n",
      "    \"formula\": \"C15 H23 N5 O12 P2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"InChI\": \"InChI=1S/C15H23N5O12P2/c16-13-10-14(18-5-17-13)20(6-19-10)15-12(23)11(22)9(31-15)4-30-34(26,27)32-33(24,25)29-3-8-7(21)1-2-28-8/h5-9,11-12,15,21-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,9+,11+,12+,15+/m0/s1\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"314\",\n",
      "    \"name\": \"N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide\",\n",
      "    \"formula\": \"C36 H45 F2 N3 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1\",\n",
      "    \"InChIKey\": \"UKXYKYZOSFWZIM-FLQGXGFZSA-N\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"3A1\",\n",
      "    \"name\": \"N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"3IS\",\n",
      "    \"name\": \"5-chloranyl-1,3-dihydroindol-2-one\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)\",\n",
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      "    \"id\": \"3RH\",\n",
      "    \"name\": \"(6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine\",\n",
      "    \"formula\": \"C18 H15 N3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C18H15N3/c19-18-20-11-13-10-16(12-6-2-1-3-7-12)14-8-4-5-9-15(14)17(13)21-18/h1-9,11,16H,10H2,(H2,19,20,21)/t16-/m0/s1\",\n",
      "    \"InChIKey\": \"BMOQBIIJPJVMDI-INIZCTEOSA-N\",\n",
      "    \"SMILES\": \"c1ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N\",\n",
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      "    \"id\": \"40C\",\n",
      "    \"name\": \"N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine\",\n",
      "    \"formula\": \"C11 H17 N5 O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"peptide-like\"\n",
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      "    \"InChI\": \"InChI=1S/C11H17N5O4/c1-7(12)4-16(6-10(18)19)9(17)5-15-3-2-8(13)14-11(15)20/h2-3,7H,4-6,12H2,1H3,(H,18,19)(H2,13,14,20)/t7-/m0/s1\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"492\",\n",
      "    \"name\": \"1-(2,2'-bithiophen-5-yl)methanamine\",\n",
      "    \"formula\": \"C9 H9 N S2\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"4HO\",\n",
      "    \"name\": \"1-hydroxy-4-methylpyridin-2(1H)-one\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C6H7NO2/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3\",\n",
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      "    \"id\": \"4QB\",\n",
      "    \"name\": \"3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID\",\n",
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      "    \"InChI\": \"InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1\",\n",
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      "    \"name\": \"(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide\",\n",
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      "    \"name\": \"1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea\",\n",
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      "    \"InChI\": \"InChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)\",\n",
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      "    \"name\": \"4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one\",\n",
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      "    \"InChI\": \"InChI=1S/C13H20N2OS/c1-4-8-15-11-7-5-6-10(11)12(14-13(15)16)17-9(2)3/h9H,4-8H2,1-3H3\",\n",
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      "    \"name\": \"N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide\",\n",
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      "    \"name\": \"(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid\",\n",
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      "    \"InChI\": \"InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1\",\n",
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      "    \"name\": \"4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one\",\n",
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      "    \"InChI\": \"InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+\",\n",
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      "    \"id\": \"6FL\",\n",
      "    \"name\": \"5,5,5,5',5',5'-hexafluoro-L-leucine\",\n",
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      "    \"type\": \"L-peptide linking\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)/t2-/m0/s1\",\n",
      "    \"InChIKey\": \"MNZLMQYCEWHPPS-REOHCLBHSA-N\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"6OI\",\n",
      "    \"name\": \"(2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid\",\n",
      "    \"formula\": \"C7 H16 N2 O7 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 272.276,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C7H16N2O7S/c8-4(7(11)12)1-2-6(10)5(9)3-16-17(13,14)15/h4-6,10H,1-3,8-9H2,(H,11,12)(H,13,14,15)/t4-,5-,6-/m0/s1\",\n",
      "    \"InChIKey\": \"BPMKRAHMRLMOPA-ZLUOBGJFSA-N\",\n",
      "    \"SMILES\": \"C(CC(C(=O)O)N)C(C(COS(=O)(=O)O)N)O\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"6X1\",\n",
      "    \"name\": \"2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid\",\n",
      "    \"formula\": \"C14 H10 Cl2 N2 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 325.147,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C14H10Cl2N2O3/c15-8-5-9(16)7-10(6-8)17-14(21)18-12-4-2-1-3-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)\",\n",
      "    \"InChIKey\": \"PIWYMPXOKMFVER-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl\",\n",
      "    \"SMILES_stereo\": \"c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl\"\n",
      "  }\n",
      "}\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"75L\",\n",
      "    \"name\": \"2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C27H31N9O/c1-3-4-14-35-23-24(31-26(35)33-12-7-9-19(28)16-33)36-15-8-13-34(27(36)32-25(23)37)17-22-29-18(2)20-10-5-6-11-21(20)30-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1\",\n",
      "    \"InChIKey\": \"QWESHPQYRLOVFN-LJQANCHMSA-N\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"7E8\",\n",
      "    \"name\": \"(2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/b8-7-/t16-/m1/s1\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"7MY\",\n",
      "    \"name\": \"7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one\",\n",
      "    \"formula\": \"C28 H31 N5 O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 469.578,\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1\",\n",
      "    \"InChIKey\": \"OFIFLUFVENTCNZ-QHCPKHFHSA-N\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"7VP\",\n",
      "    \"name\": \"4-methyl-2-phenyl-1H-imidazole\",\n",
      "    \"formula\": \"C10 H10 N2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H10N2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)\",\n",
      "    \"InChIKey\": \"TYOXIFXYEIILLY-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"Cc1c[nH]c(n1)c2ccccc2\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"84F\",\n",
      "    \"name\": \"(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C20H23NO6/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4/h6-11,18,22H,1-5H3/t11-,18+/m0/s1\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"8DA\",\n",
      "    \"name\": \"8-OXODEOXYADENOSINE\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H15N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h4-6,12,16-17H,1-3,11H2,(H,14,18)/t4-,5+,6+/m1/s1\",\n",
      "    \"InChIKey\": \"KTCVXRUKSBTHOG-SRQIZXRXSA-N\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"8MA\",\n",
      "    \"name\": \"4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid\",\n",
      "    \"formula\": \"C26 H26 F N3 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C26H26FN3O3/c27-19-10-12-20(13-11-19)28-24-16-18(26(32)33)9-14-22(24)30-25(31)23-8-4-7-21(29-23)15-17-5-2-1-3-6-17/h4,7-14,16-17,28H,1-3,5-6,15H2,(H,30,31)(H,32,33)\",\n",
      "    \"InChIKey\": \"SFADKDAZWJBQLI-UHFFFAOYSA-N\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"8UY\",\n",
      "    \"name\": \"4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile\",\n",
      "    \"formula\": \"C13 H8 N4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C13H8N4/c14-8-10-4-6-11(7-5-10)12-2-1-3-13-15-9-16-17(12)13/h1-7,9H\",\n",
      "    \"InChIKey\": \"DEYMFBHALUHGST-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"93N\",\n",
      "    \"name\": \"6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile\",\n",
      "    \"formula\": \"C21 H23 F3 N4 O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3\",\n",
      "    \"InChIKey\": \"CWICZCHZPOSFKO-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"9CL\",\n",
      "    \"name\": \"(chloromethyl)benzene\",\n",
      "    \"formula\": \"C7 H7 Cl\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2\",\n",
      "    \"InChIKey\": \"KCXMKQUNVWSEMD-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1ccc(cc1)CCl\",\n",
      "    \"SMILES_stereo\": \"c1ccc(cc1)CCl\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"9LK\",\n",
      "    \"name\": \"~{N}-[6-(4-chloranylphenoxy)pyridin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide\",\n",
      "    \"formula\": \"C17 H14 Cl N3 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C17H14ClN3O3/c1-10-16(23-11(2)20-10)17(22)21-13-5-8-15(19-9-13)24-14-6-3-12(18)4-7-14/h3-9H,1-2H3,(H,21,22)\",\n",
      "    \"InChIKey\": \"NKGOFWDSBBVHLO-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc(cc3)Cl\",\n",
      "    \"SMILES_stereo\": \"Cc1c(oc(n1)C)C(=O)Nc2ccc(nc2)Oc3ccc(cc3)Cl\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"9US\",\n",
      "    \"name\": \"1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C27H22N2O5/c1-15-17(25(32)24-21(30)11-6-12-22(24)31)13-14-20-23(15)26(33)29(27(34)28(20)2)19-10-5-8-16-7-3-4-9-18(16)19/h3-5,7-10,13-14,30H,6,11-12H2,1-2H3\",\n",
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      "  }\n",
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      "    \"id\": \"A1ADU\",\n",
      "    \"name\": \"(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C23H27Cl2FN4O3S/c1-28(2)18-8-9-30(14-18)34(26,32)27-17-12-19(24)22(20(25)13-17)23(31)29-10-11-33-21(15-29)16-6-4-3-5-7-16/h3-7,12-13,18,21H,8-11,14-15H2,1-2H3/t18-,21-,34-/m1/s1\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"A1H10\",\n",
      "    \"name\": \"2-O-sulfo-beta-D-glucopyranuronic acid\",\n",
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      "    \"type\": \"D-saccharide, beta linking\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3-,4+,6+/m0/s1\",\n",
      "    \"InChIKey\": \"COJBCAMFZDFGFK-AZLKCVHYSA-N\",\n",
      "    \"SMILES\": \"C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"A4W\",\n",
      "    \"name\": \"~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide\",\n",
      "    \"formula\": \"C9 H9 Cl F N O S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)\",\n",
      "    \"InChIKey\": \"FJMFVECBBBBHPH-UHFFFAOYSA-N\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"ADW\",\n",
      "    \"name\": \"ADENOSINE-5'-DITUNGSTATE\",\n",
      "    \"formula\": \"C10 H15 N5 O10 W2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"id\": \"F20\",\n",
      "    \"name\": \"N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE\",\n",
      "    \"formula\": \"C28 H28 N4 O6 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 548.61,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24-/m0/s1\",\n",
      "    \"InChIKey\": \"ZSFPNCCMRAHJSA-HJOGWXRNSA-N\",\n",
      "    \"SMILES\": \"c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C3CC(=O)NS3(=O)=O)C(=O)N)NC(=O)c4ccccc4\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"FAR\",\n",
      "    \"name\": \"FARNESYL\",\n",
      "    \"formula\": \"C15 H26\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 206.367,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+\",\n",
      "    \"InChIKey\": \"JXBSHSBNOVLGHF-BUJBXKITSA-N\",\n",
      "    \"SMILES\": \"CC=C(C)CCC=C(C)CCC=C(C)C\",\n",
      "    \"SMILES_stereo\": \"C\\\\C=C(/C)\\\\CC\\\\C=C(/C)\\\\CCC=C(C)C\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"FJM\",\n",
      "    \"name\": \"(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)\",\n",
      "    \"formula\": \"C36 H62 N2 O10\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 682.885,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C36H62N2O10/c1-2-3-4-7-14-21-31(42)38-27(25-47-36-35(46)34(45)33(44)29(24-39)48-36)32(43)28(40)20-16-22-30(41)37-23-15-9-6-5-8-11-17-26-18-12-10-13-19-26/h10,12-13,18-19,27-29,32-36,39-40,43-46H,2-9,11,14-17,20-25H2,1H3,(H,37,41)(H,38,42)/t27-,28+,29+,32-,33-,34-,35+,36-/m0/s1\",\n",
      "    \"InChIKey\": \"YXTGPCVEWLUAKA-JGTBCGKBSA-N\",\n",
      "    \"SMILES\": \"CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"FSL\",\n",
      "    \"name\": \"(2R)-2-phenylbutanedioic acid\",\n",
      "    \"formula\": \"C10 H10 O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 194.184,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m1/s1\",\n",
      "    \"InChIKey\": \"LVFFZQQWIZURIO-MRVPVSSYSA-N\",\n",
      "    \"SMILES\": \"c1ccc(cc1)C(CC(=O)O)C(=O)O\",\n",
      "    \"SMILES_stereo\": \"c1ccc(cc1)C(CC(=O)O)C(=O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"G1O\",\n",
      "    \"name\": \"5-amino-4-methylisoquinolin-1(2H)-one\",\n",
      "    \"formula\": \"C10 H10 N2 O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 174.199,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H10N2O/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-5H,11H2,1H3,(H,12,13)\",\n",
      "    \"InChIKey\": \"HIQZHQXXBMHINP-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CC1=CNC(=O)c2c1c(ccc2)N\",\n",
      "    \"SMILES_stereo\": \"CC1=CNC(=O)c2c1c(ccc2)N\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"GAL\",\n",
      "    \"name\": \"beta-D-galactopyranose\",\n",
      "    \"formula\": \"C6 H12 O6\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 180.156,\n",
      "    \"type\": \"D-saccharide, beta linking\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1\",\n",
      "    \"InChIKey\": \"WQZGKKKJIJFFOK-FPRJBGLDSA-N\",\n",
      "    \"SMILES\": \"C(C1C(C(C(C(O1)O)O)O)O)O\",\n",
      "    \"SMILES_stereo\": \"C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"GJA\",\n",
      "    \"name\": \"6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide\",\n",
      "    \"formula\": \"C25 H24 N4 O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 444.482,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1\",\n",
      "    \"InChIKey\": \"VMINNJIVIPLCSD-KRWDZBQOSA-N\",\n",
      "    \"SMILES\": \"C=CC(=O)NC1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N\",\n",
      "    \"SMILES_stereo\": \"C=CC(=O)N[C@H]1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"GS7\",\n",
      "    \"name\": \"2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide\",\n",
      "    \"formula\": \"C22 H21 F N6 O4 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 484.503,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)\",\n",
      "    \"InChIKey\": \"VGYXXQRDIVRILX-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"COc1cc(ccc1Nc2nc3c(cc[nH]3)c(n2)Nc4cccc(c4C(=O)N)F)CS(=O)(=O)C\",\n",
      "    \"SMILES_stereo\": \"COc1cc(ccc1Nc2nc3c(cc[nH]3)c(n2)Nc4cccc(c4C(=O)N)F)CS(=O)(=O)C\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"H0Z\",\n",
      "    \"name\": \"bicuculline methochloride\",\n",
      "    \"formula\": \"C20 H17 N O6\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 367.352,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1\",\n",
      "    \"InChIKey\": \"IYGYMKDQCDOMRE-ZWKOTPCHSA-N\",\n",
      "    \"SMILES\": \"CN1CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3\",\n",
      "    \"SMILES_stereo\": \"CN1CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"H9U\",\n",
      "    \"name\": \"(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid\",\n",
      "    \"formula\": \"C27 H44 N4 O17\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 696.655,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26-,27-/m0/s1\",\n",
      "    \"InChIKey\": \"ZIRNZNIZUAXLNB-XNKNRSQBSA-N\",\n",
      "    \"SMILES\": \"CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C\",\n",
      "    \"SMILES_stereo\": \"C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"HIW\",\n",
      "    \"name\": \"(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca\\nrboxylic acid\",\n",
      "    \"formula\": \"C12 H19 N3 O5 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 317.361,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1\",\n",
      "    \"InChIKey\": \"GGEWNUMDSNUHAH-LURQLKTLSA-N\",\n",
      "    \"SMILES\": \"CC(C(C1CC(C(=N1)C(=O)O)SCCNC=N)C(=O)O)O\",\n",
      "    \"SMILES_stereo\": \"[H]/N=C\\\\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)O)C(=O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"HRO\",\n",
      "    \"name\": \"5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid\",\n",
      "    \"formula\": \"C5 H3 Cl N2 O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 190.541,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C5H3ClN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)\",\n",
      "    \"InChIKey\": \"AJYLJEAORVKEHN-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"C1(=C(NC(=O)NC1=O)C(=O)O)Cl\",\n",
      "    \"SMILES_stereo\": \"C1(=C(NC(=O)NC1=O)C(=O)O)Cl\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"I0F\",\n",
      "    \"name\": \"2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide\",\n",
      "    \"formula\": \"C18 H23 N3 O6\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 377.392,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1\",\n",
      "    \"InChIKey\": \"QKTHDRCOMWPULY-NBXQZZMVSA-N\",\n",
      "    \"SMILES\": \"CN(C)c1ccc(cc1)C=C(C#N)C(=O)NC2C(C(C(C(O2)CO)O)O)O\",\n",
      "    \"SMILES_stereo\": \"CN(C)c1ccc(cc1)/C=C(\\\\C#N)/C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"IAC\",\n",
      "    \"name\": \"1H-INDOL-3-YLACETIC ACID\",\n",
      "    \"formula\": \"C10 H9 N O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 175.184,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)\",\n",
      "    \"InChIKey\": \"SEOVTRFCIGRIMH-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1ccc2c(c1)c(c[nH]2)CC(=O)O\",\n",
      "    \"SMILES_stereo\": \"c1ccc2c(c1)c(c[nH]2)CC(=O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"IJL\",\n",
      "    \"name\": \"4-iodanylbenzamide\",\n",
      "    \"formula\": \"C7 H6 I N O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 247.033,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C7H6INO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)\",\n",
      "    \"InChIKey\": \"XRNBLQCAFWFFPM-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1cc(ccc1C(=O)N)I\",\n",
      "    \"SMILES_stereo\": \"c1cc(ccc1C(=O)N)I\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"ISK\",\n",
      "    \"name\": \"2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide\",\n",
      "    \"formula\": \"C7 H9 Br N2 O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 233.063,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C7H9BrN2O2/c1-6(11)10-5-7(12)9-4-2-3-8/h4-5H2,1H3,(H,9,12)(H,10,11)\",\n",
      "    \"InChIKey\": \"VNYCHSVZFAMMQB-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CC(=O)NCC(=O)NCC#CBr\",\n",
      "    \"SMILES_stereo\": \"CC(=O)NCC(=O)NCC#CBr\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"J1J\",\n",
      "    \"name\": \"N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide\",\n",
      "    \"formula\": \"C25 H30 N6 O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 478.544,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C25H30N6O4/c26-25(27)29-12-6-2-5-11-28-24(35)20(13-16-7-3-1-4-8-16)31-23(34)17-9-10-19-18(14-17)21(32)15-22(33)30-19/h1,3-4,7-10,14-15,20H,2,5-6,11-13H2,(H,28,35)(H,31,34)(H4,26,27,29)(H2,30,32,33)/t20-/m0/s1\",\n",
      "    \"InChIKey\": \"YNWDUXLTOPXBFU-FQEVSTJZSA-N\",\n",
      "    \"SMILES\": \"c1ccc(cc1)CC(C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O\",\n",
      "    \"SMILES_stereo\": \"c1ccc(cc1)C[C@@H](C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
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      "    \"InChI\": \"InChI=1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/t12-,13-,15+,16+,17+,18+,21+,22+/m0/s1\",\n",
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      "    \"id\": \"NJ4\",\n",
      "    \"name\": \"(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate\",\n",
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      "  \"chem_comp\": {\n",
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      "    \"InChI\": \"InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1\",\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C23H25F3N6O3/c1-3-35-19-12-17-15(13-32(29-17)14-21(33)31-9-7-30(2)8-10-31)11-18(19)28-22(34)16-5-4-6-20(27-16)23(24,25)26/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,28,34)\",\n",
      "    \"InChIKey\": \"AIMNCVIDWQOVPW-UHFFFAOYSA-N\",\n",
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      "  }\n",
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      "    \"name\": \"N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide\",\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C25H21NO9S2/c27-17-5-3-16(4-6-17)20-12-23(30)24(31)13-25(20)37(34,35)26-14-15-1-7-18(8-2-15)36(32,33)19-9-10-21(28)22(29)11-19/h1-13,26-31H,14H2\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
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      "    \"name\": \"(1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C6H9ClO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1\",\n",
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      "    \"SMILES\": \"C1=CC(C(C(C1O)O)O)Cl\",\n",
      "    \"SMILES_stereo\": \"C1=C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)Cl\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"OS7\",\n",
      "    \"name\": \"7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine\",\n",
      "    \"formula\": \"C23 H22 N4 O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27)\",\n",
      "    \"InChIKey\": \"IYSGQZIVZRDDAE-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"P14\",\n",
      "    \"name\": \"N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE\",\n",
      "    \"formula\": \"C16 H31 N7 O2\",\n",
      "    \"pdbx_formal_charge\": 2,\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)/p+2\",\n",
      "    \"InChIKey\": \"ZCQAXURCNFAREC-UHFFFAOYSA-P\",\n",
      "    \"SMILES\": \"COc1ccc(c(c1)CNCCCCNC(=[NH2+])N)OCCNC(=[NH2+])N\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"P9T\",\n",
      "    \"name\": \"[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid\",\n",
      "    \"formula\": \"C10 H7 F2 O5 P\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)\",\n",
      "    \"InChIKey\": \"RMYHVOFFXNNDCT-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F\",\n",
      "    \"SMILES_stereo\": \"c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"PIU\",\n",
      "    \"name\": \"1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM\",\n",
      "    \"formula\": \"C16 H21 N2 O2 S\",\n",
      "    \"pdbx_formal_charge\": 1,\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1\",\n",
      "    \"InChIKey\": \"UXBCHTZINZNVRG-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S(=O)(=O)N)C\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"PRD_000106\",\n",
      "    \"name\": \"BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL ESTER\",\n",
      "    \"formula\": \"C79 H146 N12 O15\",\n",
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      "    \"type\": \"peptide-like\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C79H146N12O15/c1-18-30-42-54(81-68(94)56(44-32-20-3)83-70(96)58(46-34-22-5)86-74(100)62(50-38-26-9)90-78(104)106-79(13,14)15)66(92)80-55(43-31-19-2)67(93)82-57(45-33-21-4)69(95)84-59(47-35-23-6)72(98)88-63(51-39-27-10)76(102)91(16)65(53-41-29-12)75(101)87-61(49-37-25-8)71(97)85-60(48-36-24-7)73(99)89-64(52-40-28-11)77(103)105-17/h54-65H,18-53H2,1-17H3,(H,80,92)(H,81,94)(H,82,93)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,101)(H,88,98)(H,89,99)(H,90,104)/t54-,55-,56+,57-,58-,59+,60+,61-,62+,63-,64-,65-/m0/s1\",\n",
      "    \"InChIKey\": \"AKJRPZNADBGQIX-ASLPQGKQSA-N\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"PRD_000973\",\n",
      "    \"name\": \"Trypsin inhibitor 1\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C71H102N18O18S2/c1-5-38(3)56-67(104)84-49-37-109-108-36-48(83-61(98)44(31-40-17-9-7-10-18-40)77-54(92)34-76-58(95)45(33-55(93)94)80-65(102)50-22-14-28-87(50)68(105)46(81-64(49)101)32-41-19-11-8-12-20-41)63(100)79-43(25-26-53(72)91)60(97)78-42(21-13-27-75-71(73)74)59(96)82-47(35-90)62(99)86-57(39(4)6-2)70(107)89-30-16-24-52(89)69(106)88-29-15-23-51(88)66(103)85-56/h7-12,17-20,38-39,42-52,56-57,90H,5-6,13-16,21-37H2,1-4H3,(H2,72,91)(H,76,95)(H,77,92)(H,78,97)(H,79,100)(H,80,102)(H,81,101)(H,82,96)(H,83,98)(H,84,104)(H,85,103)(H,86,99)(H,93,94)(H4,73,74,75)/p+1/t38-,39-,42+,43-,44-,45+,46+,47-,48?,49-,50+,51-,52-,56+,57-/m0/s1\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"PRD_002492\",\n",
      "    \"name\": \"Sa-D3\",\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C87H110N18O24S/c1-42(2)71-82(123)99-62(34-49-38-91-56-20-13-10-17-53(49)56)79(120)96-60(32-47-36-89-54-18-11-8-15-51(47)54)76(117)92-44(5)85(126)104(7)66(39-106)86(127)105-30-14-21-65(105)81(122)98-61(33-48-37-90-55-19-12-9-16-52(48)55)78(119)95-58(27-29-69(111)112)74(115)97-63(35-70(113)114)80(121)100-64(87(128)129)40-130-41-68(110)93-59(31-46-22-24-50(108)25-23-46)77(118)94-57(26-28-67(88)109)75(116)101-72(43(3)4)83(124)103-73(45(6)107)84(125)102-71/h8-13,15-20,22-25,36-38,42-45,57-66,71-73,89-91,106-108H,14,21,26-35,39-41H2,1-7H3,(H2,88,109)(H,92,117)(H,93,110)(H,94,118)(H,95,119)(H,96,120)(H,97,115)(H,98,122)(H,99,123)(H,100,121)(H,101,116)(H,102,125)(H,103,124)(H,111,112)(H,113,114)(H,128,129)/t44-,45+,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-/m0/s1\",\n",
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      "    \"SMILES_stereo\": \"C[C@H]1C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)C(C)C)[C@@H](C)O)C(C)C)CCC(=O)N)Cc7ccc(cc7)O)C(=O)O)CC(=O)O)CCC(=O)O)Cc8c[nH]c9c8cccc9)CO)C\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"PVH\",\n",
      "    \"name\": \"HISTIDINE-METHYL-ESTER\",\n",
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      "    \"pdbx_formal_charge\": 1,\n",
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      "    \"type\": \"L-peptide linking\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1\",\n",
      "    \"InChIKey\": \"BXRMEWOQUXOLDH-LURJTMIESA-O\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"Q46\",\n",
      "    \"name\": \"Fe4 H S5\",\n",
      "    \"formula\": \"Fe4 H S5\",\n",
      "    \"pdbx_formal_charge\": 4,\n",
      "    \"formula_weight\": 384.713,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/4Fe.H2S.4S/h;;;;1H2;;;;/q;;;+1;;4*+1/p-1\",\n",
      "    \"InChIKey\": \"IBBAXWHZAAYJDG-UHFFFAOYSA-M\",\n",
      "    \"SMILES\": \"S[Fe]12[S+]3[Fe]4[S+]1[Fe]5[S+]4[Fe]3[S+]25\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"QD6\",\n",
      "    \"name\": \"(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid\",\n",
      "    \"formula\": \"C26 H29 Cl N4 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 480.986,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1\",\n",
      "    \"InChIKey\": \"LPFULWWLZWWADL-QHCPKHFHSA-N\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"QLZ\",\n",
      "    \"name\": \"5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine\",\n",
      "    \"formula\": \"C18 H22 N4 O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22)\",\n",
      "    \"InChIKey\": \"VSWSZIRWLYCVMG-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"QUN\",\n",
      "    \"name\": \"QUINACRINE\",\n",
      "    \"formula\": \"C23 H30 Cl N3 O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 399.957,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1\",\n",
      "    \"InChIKey\": \"GPKJTRJOBQGKQK-MRXNPFEDSA-N\",\n",
      "    \"SMILES\": \"CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl\",\n",
      "    \"SMILES_stereo\": \"CCN(CC)CCC[C@@H](C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"R3K\",\n",
      "    \"name\": \"pyridine-2,5-dicarboxylic acid\",\n",
      "    \"formula\": \"C7 H5 N O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 167.119,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)\",\n",
      "    \"InChIKey\": \"LVPMIMZXDYBCDF-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1cc(ncc1C(=O)O)C(=O)O\",\n",
      "    \"SMILES_stereo\": \"c1cc(ncc1C(=O)O)C(=O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"RCL\",\n",
      "    \"name\": \"RICINOLEIC ACID\",\n",
      "    \"formula\": \"C18 H34 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 298.461,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1\",\n",
      "    \"InChIKey\": \"WBHHMMIMDMUBKC-XLNAKTSKSA-N\",\n",
      "    \"SMILES\": \"CCCCCCC(CC=CCCCCCCCC(=O)O)O\",\n",
      "    \"SMILES_stereo\": \"CCCCCC[C@H](C\\\\C=C\\\\CCCCCCCC(=O)O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"RLG\",\n",
      "    \"name\": \"(4R)-1-methyl-4-phenylpyrrolidin-2-one\",\n",
      "    \"formula\": \"C11 H13 N O\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 175.227,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C11H13NO/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m0/s1\",\n",
      "    \"InChIKey\": \"NJSMSOSBMMZSSB-JTQLQIEISA-N\",\n",
      "    \"SMILES\": \"CN1CC(CC1=O)c2ccccc2\",\n",
      "    \"SMILES_stereo\": \"CN1C[C@H](CC1=O)c2ccccc2\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"RU9\",\n",
      "    \"name\": \"2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE\",\n",
      "    \"formula\": \"C20 H15 N3 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 345.351,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C20H15N3O3/c21-19(25)13-6-9-17-18(10-13)23-20(22-17)12-4-7-15(8-5-12)26-16-3-1-2-14(24)11-16/h1-11,24H,(H2,21,25)(H,22,23)\",\n",
      "    \"InChIKey\": \"PMCFOCQQFLSWEU-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1cc(cc(c1)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(=O)N)O\",\n",
      "    \"SMILES_stereo\": \"c1cc(cc(c1)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(=O)N)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"S33\",\n",
      "    \"name\": \"(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide\",\n",
      "    \"formula\": \"C32 H34 Cl2 N6 O6 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 701.62,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1\",\n",
      "    \"InChIKey\": \"MSHHPYQVXLZTQG-NSOVKSMOSA-N\",\n",
      "    \"SMILES\": \"COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl\",\n",
      "    \"SMILES_stereo\": \"COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"SC0\",\n",
      "    \"name\": \"(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)\",\n",
      "    \"formula\": \"C17 H34 O6 P2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+\",\n",
      "    \"InChIKey\": \"PFKBXXKNHWTTCS-PHEQNACWSA-N\",\n",
      "    \"SMILES\": \"CCCCCC=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O\",\n",
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      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"SL9\",\n",
      "    \"name\": \"(2~{S})-2-acetamido-6-(2-sulfanylethanimidoylamino)hexanamide\",\n",
      "    \"formula\": \"C10 H20 N4 O2 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H20N4O2S/c1-7(15)14-8(10(12)16)4-2-3-5-13-9(11)6-17/h8,17H,2-6H2,1H3,(H2,11,13)(H2,12,16)(H,14,15)/t8-/m0/s1\",\n",
      "    \"InChIKey\": \"VZQPDVWZAWZPHB-QMMMGPOBSA-N\",\n",
      "    \"SMILES\": \"CC(=O)NC(CCCCNC(=N)CS)C(=O)N\",\n",
      "    \"SMILES_stereo\": \"[H]/N=C(/CS)\\\\NCCCC[C@@H](C(=O)N)NC(=O)C\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"SU1\",\n",
      "    \"name\": \"3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE\",\n",
      "    \"formula\": \"C17 H16 N2 O3\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-\",\n",
      "    \"InChIKey\": \"JNDVEAXZWJIOKB-JYRVWZFOSA-N\",\n",
      "    \"SMILES\": \"Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O\",\n",
      "    \"SMILES_stereo\": \"Cc1c[nH]c(c1CCC(=O)O)\\\\C=C/2\\\\c3ccccc3NC2=O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"T32\",\n",
      "    \"name\": \"6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE\",\n",
      "    \"formula\": \"C12 H19 N2 O7 P\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 334.262,\n",
      "    \"type\": \"DNA linking\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1\",\n",
      "    \"InChIKey\": \"LAMPGVURVUFMOO-XKNYDFJKSA-N\",\n",
      "    \"SMILES\": \"CC1C(CC(C1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C\",\n",
      "    \"SMILES_stereo\": \"C[C@@H]1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"TBN\",\n",
      "    \"name\": \"'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL\",\n",
      "    \"formula\": \"C11 H14 N4 O4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1\",\n",
      "    \"InChIKey\": \"HDZZVAMISRMYHH-KCGFPETGSA-N\",\n",
      "    \"SMILES\": \"c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"TKI\",\n",
      "    \"name\": \"2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid\",\n",
      "    \"formula\": \"C10 H16 N4 O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)\",\n",
      "    \"InChIKey\": \"DXBUHNIKXJEPIB-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CCc1nc(nc(n1)N(C)CC(=O)O)CC\",\n",
      "    \"SMILES_stereo\": \"CCc1nc(nc(n1)N(C)CC(=O)O)CC\"\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"TTB\",\n",
      "    \"name\": \"4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID\",\n",
      "    \"formula\": \"C24 H28 O2\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+\",\n",
      "    \"InChIKey\": \"FOIVPCKZDPCJJY-JQIJEIRASA-N\",\n",
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      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"U27\",\n",
      "    \"name\": \"2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide\",\n",
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      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1\",\n",
      "    \"InChIKey\": \"JGTIIKRXHSZCBG-GOSISDBHSA-N\",\n",
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      "    \"SMILES_stereo\": \"c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5\"\n",
      "  }\n",
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      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"UB4\",\n",
      "    \"name\": \"(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid\",\n",
      "    \"formula\": \"C11 H12 N2 O2 S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 236.29,\n",
      "    \"type\": \"L-peptide linking\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1\",\n",
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      "    \"id\": \"UK2\",\n",
      "    \"name\": \"(4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron\",\n",
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      "    \"InChI\": \"InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"UT7\",\n",
      "    \"name\": \"oxa(dethia)-CoA\",\n",
      "    \"formula\": \"C21 H36 N7 O17 P3\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"V2J\",\n",
      "    \"name\": \"5'-O-[(S)-[(3S)-3-carboxypyrrolidin-1-yl](hydroxy)phosphoryl]adenosine\",\n",
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      "    \"InChI\": \"InChI=1S/C15H21N6O8P/c16-12-9-13(18-5-17-12)21(6-19-9)14-11(23)10(22)8(29-14)4-28-30(26,27)20-2-1-7(3-20)15(24)25/h5-8,10-11,14,22-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,10+,11+,14+/m0/s1\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"VBQ\",\n",
      "    \"name\": \"2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid\",\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C16H11NO4/c18-13(19)8-17-16(21)12-7-3-6-11-14(12)9-4-1-2-5-10(9)15(11)20/h1-7H,8H2,(H,17,21)(H,18,19)\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"VKO\",\n",
      "    \"name\": \"1-{[(2-methylphenyl)methyl]carbamoyl}cyclopropane-1-carboxylic acid\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 233.263,\n",
      "    \"type\": \"non-polymer\"\n",
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      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C13H15NO3/c1-9-4-2-3-5-10(9)8-14-11(15)13(6-7-13)12(16)17/h2-5H,6-8H2,1H3,(H,14,15)(H,16,17)\",\n",
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      "}\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"VTT\",\n",
      "    \"name\": \"3-methylthiophene-2-carbohydrazide\",\n",
      "    \"formula\": \"C6 H8 N2 O S\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 156.206,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C6H8N2OS/c1-4-2-3-10-5(4)6(9)8-7/h2-3H,7H2,1H3,(H,8,9)\",\n",
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      "    \"SMILES\": \"Cc1ccsc1C(=O)NN\",\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"W38\",\n",
      "    \"name\": \"5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine\",\n",
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      "    \"InChI\": \"InChI=1S/C21H26F3N5O2/c1-13(2)18-27-15(14-7-16(17(25)26-8-14)31-21(22,23)24)9-29(18)20-10-19(11-20,12-20)28-3-5-30-6-4-28/h7-9,13H,3-6,10-12H2,1-2H3,(H2,25,26)/t19-,20+\",\n",
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      "    \"name\": \"6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine\",\n",
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      "    \"InChI\": \"InChI=1S/C22H30N6O3S/c1-27(2)13-6-16-31-19-9-7-18(8-10-19)20-17-21(26-22(25-20)32(3,29)30)23-11-4-14-28-15-5-12-24-28/h5,7-10,12,15,17H,4,6,11,13-14,16H2,1-3H3,(H,23,25,26)\",\n",
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      "    \"id\": \"WN7\",\n",
      "    \"name\": \"5-methyl-N-[(pyridin-4-yl)methyl]pyridin-3-amine\",\n",
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      "    \"id\": \"WXG\",\n",
      "    \"name\": \"1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one\",\n",
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      "    \"InChI\": \"InChI=1S/C11H13N5OS/c17-8-2-1-3-16(8)4-5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H,12,13,14,15)\",\n",
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      "    \"name\": \"tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate\",\n",
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      "  }\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"Z21\",\n",
      "    \"name\": \"4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine\",\n",
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      "    \"pdbx_formal_charge\": 0,\n",
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      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C10H9BrN6O/c1-2-17-6-3-7(11)13-4-5(6)14-10(17)8-9(12)16-18-15-8/h3-4H,2H2,1H3,(H2,12,16)\",\n",
      "    \"InChIKey\": \"BDVLCOBTGBLROW-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"CCn1c2cc(ncc2nc1c3c(non3)N)Br\",\n",
      "    \"SMILES_stereo\": \"CCn1c2cc(ncc2nc1c3c(non3)N)Br\"\n",
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      "  \"chem_comp\": {\n",
      "    \"id\": \"ZHL\",\n",
      "    \"name\": \"(3S,3aR,5S,6S,6aS)-2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside\",\n",
      "    \"formula\": \"C16 H23 N O8\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 357.356,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C16H23NO8/c1-5(19)17-10-12(21)11(20)9(4-18)23-16(10)25-13-6-2-7-8(3-6)15(22)24-14(7)13/h6-14,16,18,20-21H,2-4H2,1H3,(H,17,19)/t6-,7+,8-,9+,10+,11+,12+,13-,14-,16-/m0/s1\",\n",
      "    \"InChIKey\": \"AZLZNNDRSGSYAX-NWESXJQGSA-N\",\n",
      "    \"SMILES\": \"CC(=O)NC1C(C(C(OC1OC2C3CC4C2OC(=O)C4C3)CO)O)O\",\n",
      "    \"SMILES_stereo\": \"CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3C[C@H]4[C@@H]2OC(=O)[C@H]4C3)CO)O)O\"\n",
      "  }\n",
      "}\n",
      "{\n",
      "  \"chem_comp\": {\n",
      "    \"id\": \"ZRY\",\n",
      "    \"name\": \"(1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine\",\n",
      "    \"formula\": \"C14 H12 N4\",\n",
      "    \"pdbx_formal_charge\": 0,\n",
      "    \"formula_weight\": 236.272,\n",
      "    \"type\": \"non-polymer\"\n",
      "  },\n",
      "  \"rcsb_chem_comp_descriptor\": {\n",
      "    \"InChI\": \"InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)14(16-13)18-17-10-6-2-1-3-7-10/h1-9,17H,(H2,15,16,18)\",\n",
      "    \"InChIKey\": \"XBVFGEHZRVLBOS-UHFFFAOYSA-N\",\n",
      "    \"SMILES\": \"c1ccc(cc1)NN=C2c3ccccc3C(=N)N2\",\n",
      "    \"SMILES_stereo\": \"[H]/N=C\\\\1/c2ccccc2/C(=N/Nc3ccccc3)/N1\"\n",
      "  }\n",
      "}\n"
     ]
    }
   ],
   "source": [
    "# Iterate over each sublist and perform the data API query\n",
    "for subList in resultsSubListL:\n",
    "    query_variables = {\"comp_ids\": subList}\n",
    "    dataResult = client.execute(query=query_method, variables=query_variables)\n",
    "    data = dataResult['data']  # This will contain your data API query results--process/rewrangle this as needed or desired\n",
    "    # Print out the first result\n",
    "    print(json.dumps(data[\"chem_comps\"][0], indent=2))  # Probably don't want to print out everything, but this is one way to do it while testing"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a2744d3c-6f66-4616-b549-0ba9cc378158",
   "metadata": {},
   "source": [
    "## Results\n",
    "\n",
    "* Explain the results of this search\n",
    "* Describe how these data can be used in their current format\n",
    "* Describe how these data can be converted to another format (e.g., pandas dataframe) for storage (e.g., export to csv) or for use in another setting"
   ]
  }
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