{
  "version": {
    "version": "phase5-1.0.0",
    "date": "2026-10-26",
    "frozen_database_sha256": "0c53107a39e222b48611302b21fda5fb4ed50b190b6b39d41423ccc5ca5958f6",
    "chemical_identities": 148,
    "profiles": 163,
    "relevant_profiles": 132,
    "preparations": 30,
    "observations": 80,
    "frozen_observations": 46,
    "new_observations": 34,
    "bioactivity_only_profiles": 21,
    "exact_PWWP_structural_profiles": 130,
    "verified_depictions": 139,
    "reconciled_duplicate_rows": 0,
    "candidate_records": 150,
    "curated_scope": "Documented targeted snapshot; not an exhaustive inventory of all literature compounds. Coordinate proximity and assay measurements are independent evidence dimensions."
  },
  "filters": {
    "q": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
    "protein": "",
    "domain": "",
    "bound": "",
    "pdb": "",
    "identity": "",
    "role": "",
    "method": "",
    "endpoint": "",
    "relation": "",
    "potency_min": "",
    "potency_max": "",
    "source": "",
    "year": "",
    "organism": "",
    "construct": "",
    "status": "",
    "missing": "",
    "scope": "all_components",
    "view": "gallery",
    "sort": ""
  },
  "compounds": [
    {
      "aliases": [
        "4-(dipropylamino)butanenitrile"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "5NV0"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 2,
        "calculated_HBD": 0,
        "calculated_TPSA": 27.03,
        "calculated_formula": "C10H20N2",
        "calculated_logP": 2.4122,
        "calculated_molecular_weight": 168.284,
        "computed_inchikey": "FLJPZKPNJVGMHO-UHFFFAOYSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "f966a79c25c479106dc4-dark.svg",
          "light": "f966a79c25c479106dc4-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:Q9UBC3:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "DNMT3B"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "4-(dipropylamino)butanenitrile"
        ],
        "ccd_ids": [
          "9AH"
        ],
        "ccd_names": "[\"4-(dipropylamino)butanenitrile\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
        "connectivity_block": "FLJPZKPNJVGMHO",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"9AH\": 0}",
        "formulae": "[\"C10 H20 N2\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "FLJPZKPNJVGMHO-UHFFFAOYSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "CCCN(CCC)CCCC#N",
        "primary_name": "4-(dipropylamino)butanenitrile",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"9AH\": \"CCCN(CCC)CCCC#N\"}",
        "source_metadata_sha256": "{\"9AH\": \"21e04a91e57a3a587806bafb2e9b75f0cfacf22e36f405951255501732da7fa6\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/9AH"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "4-(dipropylamino)butanenitrile",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:Q9UBC3"
      ],
      "relationships": [],
      "relevant": true,
      "search_text": "4-(dipropylamino)butanenitrile inchikey:fljpzkpnjvgmho-uhfffaoysa-n 4-(dipropylamino)butanenitrile dnmt3b up:q9ubc3:pwwp1 5nv0 {\"aliases\":[\"4-(dipropylamino)butanenitrile\"],\"ccd_ids\":[\"9ah\"],\"ccd_names\":\"[\\\"4-(dipropylamino)butanenitrile\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:fljpzkpnjvgmho-uhfffaoysa-n\",\"connectivity_block\":\"fljpzkpnjvgmho\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"9ah\\\": 0}\",\"formulae\":\"[\\\"c10 h20 n2\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"fljpzkpnjvgmho-uhfffaoysa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"cccn(ccc)cccc#n\",\"primary_name\":\"4-(dipropylamino)butanenitrile\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"9ah\\\": \\\"cccn(ccc)cccc#n\\\"}\",\"source_metadata_sha256\":\"{\\\"9ah\\\": \\\"21e04a91e57a3a587806bafb2e9b75f0cfacf22e36f405951255501732da7fa6\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/9ah\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/9AH"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"233\", \"component\": \"ILE\", \"entity_position\": 28, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.428, \"uniprot_position\": 233}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"236\", \"component\": \"PHE\", \"entity_position\": 31, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3216, \"uniprot_position\": 236}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"239\", \"component\": \"TRP\", \"entity_position\": 34, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.2353, \"uniprot_position\": 239}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"263\", \"component\": \"TRP\", \"entity_position\": 58, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.425, \"uniprot_position\": 263}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"266\", \"component\": \"ASP\", \"entity_position\": 61, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9255, \"uniprot_position\": 266}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"268\", \"component\": \"LYS\", \"entity_position\": 63, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8695, \"uniprot_position\": 268}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"270\", \"component\": \"SER\", \"entity_position\": 65, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.4222, \"uniprot_position\": 270}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"295\", \"component\": \"LEU\", \"entity_position\": 90, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.9078, \"uniprot_position\": 295}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"297\", \"component\": \"SER\", \"entity_position\": 92, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6254, \"uniprot_position\": 297}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "9AH",
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          "chain_id": "PDB:5NV0:CHAIN:A:UP:Q9UBC3",
          "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
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          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9UBC3:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "DNMT3B",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"A\"]",
            "auth_seq_id": "401",
            "ccd_id": "9AH",
            "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"DNA (cytosine-5)-methyltransferase 3B\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 150, \"uniprot_ids\": [\"Q9UBC3\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "C",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5NV0:LIG:C:9AH:401:.",
            "nearest_polypeptide_distance_angstrom": 2.9255,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 0.95,
            "occupancy_min": 0.95,
            "pdb_id": "5NV0",
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            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/DNMT3B__HUMAN__Q9UBC3/Co-Crystals/5NV0/original.cif",
            "source_coordinate_sha256": "22acb380ed92e41a32434c5fca7f97c6ac12d30f80023a184e6f74d1dfff3729",
            "unique_heavy_atom_names": 12
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          "ligand_instance_id": "PDB:5NV0:LIG:C:9AH:401:.",
          "ligand_label_asym_id": "C",
          "minimum_Pfam_distance_angstrom": 2.9255,
          "minimum_chain_distance_angstrom": 2.9255,
          "minimum_core_distance_angstrom": 2.9255,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "5NV0",
          "protein_id": "UP:Q9UBC3",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited ligand",
          "role_category": "functional",
          "site_id": "PDB:5NV0:LIG:C:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:A",
          "source_coordinate_sha256": "22acb380ed92e41a32434c5fca7f97c6ac12d30f80023a184e6f74d1dfff3729"
        },
        {
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          "biochemical_activity_inferred": 0,
          "ccd_id": "9AH",
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          "chain_id": "PDB:5NV0:CHAIN:B:UP:Q9UBC3",
          "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"231\", \"component\": \"GLY\", \"entity_position\": 26, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.7935, \"uniprot_position\": 231}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"ILE\", \"entity_position\": 28, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6511, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"236\", \"component\": \"PHE\", \"entity_position\": 31, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7451, \"uniprot_position\": 236}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"237\", \"component\": \"SER\", \"entity_position\": 32, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.7611, \"uniprot_position\": 237}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"239\", \"component\": \"TRP\", \"entity_position\": 34, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3421, \"uniprot_position\": 239}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"263\", \"component\": \"TRP\", \"entity_position\": 58, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6606, \"uniprot_position\": 263}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"ASP\", \"entity_position\": 61, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0836, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"LYS\", \"entity_position\": 63, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0901, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"SER\", \"entity_position\": 65, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.6845, \"uniprot_position\": 270}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:Q9UBC3:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "DNMT3B",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "401",
            "ccd_id": "9AH",
            "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"DNA (cytosine-5)-methyltransferase 3B\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 150, \"uniprot_ids\": [\"Q9UBC3\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 12,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "I",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:5NV0:LIG:I:9AH:401:.",
            "nearest_polypeptide_distance_angstrom": 3.0836,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.84,
            "occupancy_min": 0.84,
            "pdb_id": "5NV0",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"231\", \"component\": \"GLY\", \"entity_position\": 26, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.7935, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"ILE\", \"entity_position\": 28, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6511, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"236\", \"component\": \"PHE\", \"entity_position\": 31, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7451, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"237\", \"component\": \"SER\", \"entity_position\": 32, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.7611, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"239\", \"component\": \"TRP\", \"entity_position\": 34, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3421, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"263\", \"component\": \"TRP\", \"entity_position\": 58, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6606, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"ASP\", \"entity_position\": 61, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.0836, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"LYS\", \"entity_position\": 63, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0901, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"SER\", \"entity_position\": 65, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.6845, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"295\", \"component\": \"LEU\", \"entity_position\": 90, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.0024, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"297\", \"component\": \"SER\", \"entity_position\": 92, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.3103, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/DNMT3B__HUMAN__Q9UBC3/Co-Crystals/5NV0/original.cif",
            "source_coordinate_sha256": "22acb380ed92e41a32434c5fca7f97c6ac12d30f80023a184e6f74d1dfff3729",
            "unique_heavy_atom_names": 12
          },
          "ligand_instance_id": "PDB:5NV0:LIG:I:9AH:401:.",
          "ligand_label_asym_id": "I",
          "minimum_Pfam_distance_angstrom": 3.0836,
          "minimum_chain_distance_angstrom": 3.0836,
          "minimum_core_distance_angstrom": 3.0836,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "5NV0",
          "protein_id": "UP:Q9UBC3",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally deposited ligand",
          "role_category": "functional",
          "site_id": "PDB:5NV0:LIG:I:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:B",
          "source_coordinate_sha256": "22acb380ed92e41a32434c5fca7f97c6ac12d30f80023a184e6f74d1dfff3729"
        }
      ],
      "context_assay_count": 0,
      "context_measured_count": 0,
      "context_bound_count": 1,
      "context_pdb_count": 1,
      "context_negative_count": 0,
      "context_is_probe": false,
      "context_bioactivity_only": false,
      "context_kind": "PWWP-proximal structure",
      "science": {
        "studied_compound": false,
        "measured_count": 0,
        "structural_research_ligand": true,
        "research_pdb_count": 1,
        "other_component": false,
        "component_site_count": 0,
        "verification_queue": false,
        "positive_direct_binder": false,
        "reported_probe": false,
        "reported_control": false,
        "cellular_activity": false,
        "protein_degradation": false,
        "bioactivity_only": false,
        "research_site_count": 2,
        "unknown_site_count": 0,
        "annotation_roles": [
          "structural"
        ]
      },
      "science_label": "Deposited research ligand · no curated assay",
      "science_profile": {
        "annotation_roles": [
          "structural"
        ],
        "cellular_activity": false,
        "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
        "compound_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "4-(dipropylamino)butanenitrile",
        "other_pdb_component": false,
        "other_site_count": 0,
        "positive_direct_binder": false,
        "primary_view": "structural",
        "protein_degradation": false,
        "reported_control": false,
        "reported_probe": false,
        "rule": "Independent source observations + per-site coordinate role, not universal pharmacology",
        "source_observation_ids": [],
        "source_site_ids": [
          "PDB:5NV0:LIG:C:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:A",
          "PDB:5NV0:LIG:I:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:B"
        ],
        "structural_research_ligand": true,
        "structural_research_site_count": 2,
        "studied_compound": false,
        "total_observation_count": 0,
        "uncertain_site_count": 0,
        "uncertainty": "Classification is evidence- and experiment-scoped; missing assays do not prove nonbinding.",
        "verification_queue": false,
        "verification_status": "source_scoped_mixed"
      },
      "science_site_roles": {
        "PDB:5NV0:LIG:C:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/9AH",
          "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "22acb380ed92e41a32434c5fca7f97c6ac12d30f80023a184e6f74d1dfff3729",
          "domain_id": "UP:Q9UBC3:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:5NV0:LIG:C:9AH:401:.",
          "observed_other_component": false,
          "pdb_id": "5NV0",
          "protein_id": "UP:Q9UBC3",
          "role_code": "deposited_research_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:5NV0:LIG:C:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:A",
          "source_role": "experimentally deposited ligand",
          "source_url": "https://www.rcsb.org/structure/5NV0",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        },
        "PDB:5NV0:LIG:I:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/9AH",
          "chemical_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
          "compound_id": "INCHIKEY:FLJPZKPNJVGMHO-UHFFFAOYSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "22acb380ed92e41a32434c5fca7f97c6ac12d30f80023a184e6f74d1dfff3729",
          "domain_id": "UP:Q9UBC3:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:5NV0:LIG:I:9AH:401:.",
          "observed_other_component": false,
          "pdb_id": "5NV0",
          "protein_id": "UP:Q9UBC3",
          "role_code": "deposited_research_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:5NV0:LIG:I:9AH:401:.:SITE:UP:Q9UBC3:PWWP1:B",
          "source_role": "experimentally deposited ligand",
          "source_url": "https://www.rcsb.org/structure/5NV0",
          "structural_research_ligand": true,
          "uncertainty": "Role is source-annotated; deposited proximity alone does not establish solution binding or biological activity.",
          "verification_status": "phase5_derived_deposited_geometry"
        }
      },
      "science_assay_roles": {},
      "example": null,
      "matched_observations": [],
      "matched_assay_count": 0
    }
  ]
}