{
  "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:FPDVOQXTUVFQHW-KGLIPLIRSA-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": [
        "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide"
      ],
      "assay_count": 0,
      "associated_pdb_ids": [
        "9FOC"
      ],
      "bound_structure_count": 1,
      "category": "Structure-supported identity",
      "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
      "classifications": [],
      "compound_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
      "curation_version": "phase5-1.0.0",
      "depiction": {
        "calculated_HBA": 7,
        "calculated_HBD": 1,
        "calculated_TPSA": 95.5,
        "calculated_formula": "C17H27N5O3S",
        "calculated_logP": 0.3707,
        "calculated_molecular_weight": 381.502,
        "computed_inchikey": "FPDVOQXTUVFQHW-KGLIPLIRSA-N",
        "descriptor_scope": "RDKit calculation for the source identity; not an experimental measurement",
        "files": {
          "dark": "0a262befb369d4ee0287-dark.svg",
          "light": "0a262befb369d4ee0287-light.svg"
        },
        "rdkit_version": "2025.09.3",
        "status": "verified_smiles_full_inchikey_match"
      },
      "development_status": "Not independently curated",
      "domain_ids": [
        "UP:O96028:PWWP1"
      ],
      "entity_kind": "chemical_identity",
      "genes": [
        "NSD2"
      ],
      "has_bioactivity_only": false,
      "has_source_conflict": false,
      "identity": {
        "aliases": [
          "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide"
        ],
        "ccd_ids": [
          "A1IFS"
        ],
        "ccd_names": "[\"(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide\"]",
        "ccd_types": "[\"non-polymer\"]",
        "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
        "connectivity_block": "FPDVOQXTUVFQHW",
        "curated_source_sha256": null,
        "curation_version": "frozen-v1.2",
        "external_identifiers": {},
        "formal_charge_by_ccd": "{\"A1IFS\": 0}",
        "formulae": "[\"C17 H27 N5 O3 S\"]",
        "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
        "identity_status": "complete_deposited_InChIKey",
        "inchikey": "FPDVOQXTUVFQHW-KGLIPLIRSA-N",
        "inventory_origin": "v1_CCD_inventory",
        "isomeric_smiles": "Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=O)C3",
        "primary_name": "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide",
        "retrieval_date": "2026-10-24",
        "smiles_stereo_by_ccd": "{\"A1IFS\": \"Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=O)C3\"}",
        "source_metadata_sha256": "{\"A1IFS\": \"285d1afe197f252c26f800f7b7feae6d8c378fe339adecfdc2b4848567f04379\"}",
        "source_urls": [
          "https://www.rcsb.org/ligand/A1IFS"
        ]
      },
      "identity_note": "complete_deposited_InChIKey",
      "identity_resolved": true,
      "is_control": false,
      "is_probe": false,
      "measured_observation_count": 0,
      "name": "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide",
      "negative_count": 0,
      "observation_ids": [],
      "pdb_structure_count": 1,
      "preparation_count": 0,
      "preparation_ids": [],
      "protein_ids": [
        "UP:O96028"
      ],
      "relationships": [
        {
          "direction": "inverse",
          "object_id": "PREP:COLLIE2025_11",
          "original_object_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "original_subject_id": "PREP:COLLIE2025_11",
          "relationship": "has modeled candidate not exact identity",
          "scope": "Assayed diastereomeric preparation: pyrrolidine 2S fixed and sulfolane center racemic in the SI name. A1IEG/A1IFS are modeled candidates in 9FOC; mixture affinity is not assigned to either pure stereoisomer. Composition ratio and fraction-to-CCD assignment remain unresolved.",
          "source_url": "https://www.rcsb.org/structure/9FOC",
          "subject_id": "PREP:COLLIE2025_11"
        }
      ],
      "relevant": true,
      "search_text": "(2s)-1-[4-[[(3r)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide inchikey:fpdvoqxtuvfqhw-kgliplirsa-n (2s)-1-[4-[[(3r)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide nsd2 up:o96028:pwwp1 9foc {\"aliases\":[\"(2s)-1-[4-[[(3r)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide\"],\"ccd_ids\":[\"a1ifs\"],\"ccd_names\":\"[\\\"(2s)-1-[4-[[(3r)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide\\\"]\",\"ccd_types\":\"[\\\"non-polymer\\\"]\",\"chemical_id\":\"inchikey:fpdvoqxtuvfqhw-kgliplirsa-n\",\"connectivity_block\":\"fpdvoqxtuvfqhw\",\"curated_source_sha256\":null,\"curation_version\":\"frozen-v1.2\",\"external_identifiers\":{},\"formal_charge_by_ccd\":\"{\\\"a1ifs\\\": 0}\",\"formulae\":\"[\\\"c17 h27 n5 o3 s\\\"]\",\"geometry_note\":\"ccd ideal sdf is a reference chemical geometry, not a deposited bound pose.\",\"identity_status\":\"complete_deposited_inchikey\",\"inchikey\":\"fpdvoqxtuvfqhw-kgliplirsa-n\",\"inventory_origin\":\"v1_ccd_inventory\",\"isomeric_smiles\":\"cc1cc(nc(n1)n2ccc[c@h]2c(=o)nc)n(c)c[c@h]3ccs(=o)(=o)c3\",\"primary_name\":\"(2s)-1-[4-[[(3r)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-n-methyl-pyrrolidine-2-carboxamide\",\"retrieval_date\":\"2026-10-24\",\"smiles_stereo_by_ccd\":\"{\\\"a1ifs\\\": \\\"cc1cc(nc(n1)n2ccc[c@h]2c(=o)nc)n(c)c[c@h]3ccs(=o)(=o)c3\\\"}\",\"source_metadata_sha256\":\"{\\\"a1ifs\\\": \\\"285d1afe197f252c26f800f7b7feae6d8c378fe339adecfdc2b4848567f04379\\\"}\",\"source_urls\":[\"https://www.rcsb.org/ligand/a1ifs\"]}",
      "source_urls": [
        "https://www.rcsb.org/ligand/A1IFS"
      ],
      "verification_pending": false,
      "context_observations": [],
      "context_structures": [
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2575, \"uniprot_position\": 230}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3213, \"uniprot_position\": 233}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4814, \"uniprot_position\": 236}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6163, \"uniprot_position\": 266}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7477, \"uniprot_position\": 267}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4254, \"uniprot_position\": 268}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0724, \"uniprot_position\": 269}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9375, \"uniprot_position\": 270}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8733, \"uniprot_position\": 271}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9054, \"uniprot_position\": 272}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 70, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2474, \"uniprot_position\": 273}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0475, \"uniprot_position\": 274}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"LEU\", \"entity_position\": 115, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5523, \"uniprot_position\": 318}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 118, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4813, \"uniprot_position\": 321}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1IFS",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2575, \"uniprot_position\": 230}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3213, \"uniprot_position\": 233}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4814, \"uniprot_position\": 236}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6163, \"uniprot_position\": 266}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7477, \"uniprot_position\": 267}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4254, \"uniprot_position\": 268}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0724, \"uniprot_position\": 269}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9375, \"uniprot_position\": 270}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8733, \"uniprot_position\": 271}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9054, \"uniprot_position\": 272}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 70, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2474, \"uniprot_position\": 273}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0475, \"uniprot_position\": 274}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"LEU\", \"entity_position\": 115, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5523, \"uniprot_position\": 318}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 118, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4813, \"uniprot_position\": 321}]",
          "chain_id": "PDB:9FOC:CHAIN:A:UP:O96028",
          "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2575, \"uniprot_position\": 230}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3213, \"uniprot_position\": 233}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4814, \"uniprot_position\": 236}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6163, \"uniprot_position\": 266}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7477, \"uniprot_position\": 267}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4254, \"uniprot_position\": 268}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0724, \"uniprot_position\": 269}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9375, \"uniprot_position\": 270}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8733, \"uniprot_position\": 271}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9054, \"uniprot_position\": 272}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 70, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2474, \"uniprot_position\": 273}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0475, \"uniprot_position\": 274}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[\"A\"]",
            "auth_asym_ids": "[\"A\"]",
            "auth_seq_id": "401",
            "ccd_id": "A1IFS",
            "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Histone-lysine N-methyltransferase NSD2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"A\", \"sequence_length\": 176, \"uniprot_ids\": [\"O96028\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 26,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "C",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:9FOC:LIG:C:A1IFS:401:.",
            "nearest_polypeptide_distance_angstrom": 2.9054,
            "nearest_polypeptide_label_asym_id": "A",
            "occupancy_max": 0.5,
            "occupancy_min": 0.5,
            "pdb_id": "9FOC",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"A\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2575, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.3213, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4814, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.6163, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.7477, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4254, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.0724, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9375, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.8733, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 2.9054, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"273\", \"component\": \"ARG\", \"entity_position\": 70, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.2474, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.0475, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"318\", \"component\": \"LEU\", \"entity_position\": 115, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 4.5523, \"uniprot_position\": null}, {\"auth_asym_id\": \"A\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 118, \"label_asym_id\": \"A\", \"minimum_distance_angstrom\": 3.4813, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD2__HUMAN__O96028/Co-Crystals/9FOC/original.cif",
            "source_coordinate_sha256": "8ae5d68a73d09d1007d3171e7649074a9b67184d587435cc50eba2241f68c269",
            "unique_heavy_atom_names": 26
          },
          "ligand_instance_id": "PDB:9FOC:LIG:C:A1IFS:401:.",
          "ligand_label_asym_id": "C",
          "minimum_Pfam_distance_angstrom": 2.9054,
          "minimum_chain_distance_angstrom": 2.9054,
          "minimum_core_distance_angstrom": 2.9054,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "9FOC",
          "protein_id": "UP:O96028",
          "protein_label_asym_id": "A",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally studied ligand",
          "role_category": "functional",
          "site_id": "PDB:9FOC:LIG:C:A1IFS:401:.:SITE:UP:O96028:PWWP1:A",
          "source_coordinate_sha256": "8ae5d68a73d09d1007d3171e7649074a9b67184d587435cc50eba2241f68c269"
        },
        {
          "Pfam_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8905, \"uniprot_position\": 230}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6525, \"uniprot_position\": 236}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7681, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7673, \"uniprot_position\": 267}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1338, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1168, \"uniprot_position\": 269}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.413, \"uniprot_position\": 270}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5697, \"uniprot_position\": 271}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8919, \"uniprot_position\": 272}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.6848, \"uniprot_position\": 274}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 118, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2742, \"uniprot_position\": 321}]",
          "biochemical_activity_inferred": 0,
          "ccd_id": "A1IFS",
          "chain_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8905, \"uniprot_position\": 230}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6525, \"uniprot_position\": 236}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7681, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7673, \"uniprot_position\": 267}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1338, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1168, \"uniprot_position\": 269}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.413, \"uniprot_position\": 270}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5697, \"uniprot_position\": 271}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8919, \"uniprot_position\": 272}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.6848, \"uniprot_position\": 274}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 118, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2742, \"uniprot_position\": 321}]",
          "chain_id": "PDB:9FOC:CHAIN:B:UP:O96028",
          "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "contact_class": "native_annotation_core_contact",
          "contact_distance_rank": 1,
          "core_contacts_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8905, \"uniprot_position\": 230}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": 233}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6525, \"uniprot_position\": 236}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7681, \"uniprot_position\": 266}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7673, \"uniprot_position\": 267}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1338, \"uniprot_position\": 268}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1168, \"uniprot_position\": 269}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.413, \"uniprot_position\": 270}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5697, \"uniprot_position\": 271}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8919, \"uniprot_position\": 272}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.6848, \"uniprot_position\": 274}]",
          "covalent_connection_ids": "[]",
          "cutoff_angstrom": 5.0,
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "gene": "NSD2",
          "geometry_scope": "first deposited model; asymmetric unit; heavy atoms with occupancy >0; alternate locations retained; no symmetry expansion",
          "instance": {
            "alternate_locations": "[\"B\"]",
            "auth_asym_ids": "[\"B\"]",
            "auth_seq_id": "402",
            "ccd_id": "A1IFS",
            "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
            "component_context": "nonpolymer_component",
            "contacted_polymer_partners": "[{\"description\": \"Histone-lysine N-methyltransferase NSD2\", \"entity_id\": \"1\", \"is_PWWP_family_protein\": true, \"label_asym_id\": \"B\", \"sequence_length\": 176, \"uniprot_ids\": [\"O96028\"]}]",
            "covalent_connection_ids": "[]",
            "heavy_atom_row_count": 26,
            "ideal_CCD_SDF_is_source_pose": 0,
            "label_asym_id": "F",
            "label_seq_id": null,
            "ligand_instance_id": "PDB:9FOC:LIG:F:A1IFS:402:.",
            "nearest_polypeptide_distance_angstrom": 2.8919,
            "nearest_polypeptide_label_asym_id": "B",
            "occupancy_max": 0.5,
            "occupancy_min": 0.5,
            "pdb_id": "9FOC",
            "polypeptide_contact_residues_5A": "[{\"auth_asym_id\": \"B\", \"auth_seq_id\": \"230\", \"component\": \"VAL\", \"entity_position\": 27, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.8905, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"233\", \"component\": \"TYR\", \"entity_position\": 30, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.315, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"236\", \"component\": \"TRP\", \"entity_position\": 33, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.6525, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"266\", \"component\": \"PHE\", \"entity_position\": 63, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7681, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"267\", \"component\": \"PHE\", \"entity_position\": 64, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.7673, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"268\", \"component\": \"GLY\", \"entity_position\": 65, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1338, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"269\", \"component\": \"ASP\", \"entity_position\": 66, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.1168, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"270\", \"component\": \"ALA\", \"entity_position\": 67, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.413, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"271\", \"component\": \"PRO\", \"entity_position\": 68, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.5697, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"272\", \"component\": \"GLU\", \"entity_position\": 69, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 2.8919, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"274\", \"component\": \"ALA\", \"entity_position\": 71, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 4.6848, \"uniprot_position\": null}, {\"auth_asym_id\": \"B\", \"auth_seq_id\": \"321\", \"component\": \"GLN\", \"entity_position\": 118, \"label_asym_id\": \"B\", \"minimum_distance_angstrom\": 3.2742, \"uniprot_position\": null}]",
            "pose_kind": "deposited_source_coordinates",
            "reference_model": "1",
            "source_coordinate_file": "Structures/NSD2__HUMAN__O96028/Co-Crystals/9FOC/original.cif",
            "source_coordinate_sha256": "8ae5d68a73d09d1007d3171e7649074a9b67184d587435cc50eba2241f68c269",
            "unique_heavy_atom_names": 26
          },
          "ligand_instance_id": "PDB:9FOC:LIG:F:A1IFS:402:.",
          "ligand_label_asym_id": "F",
          "minimum_Pfam_distance_angstrom": 2.8919,
          "minimum_chain_distance_angstrom": 2.8919,
          "minimum_core_distance_angstrom": 2.8919,
          "multiple_contacting_mapped_chains": 0,
          "pdb_id": "9FOC",
          "protein_id": "UP:O96028",
          "protein_label_asym_id": "B",
          "rank_interpretation": "Distance rank among mapped chains only; crystal packing and biological site assignment require separate review.",
          "role": "experimentally studied ligand",
          "role_category": "functional",
          "site_id": "PDB:9FOC:LIG:F:A1IFS:402:.:SITE:UP:O96028:PWWP1:B",
          "source_coordinate_sha256": "8ae5d68a73d09d1007d3171e7649074a9b67184d587435cc50eba2241f68c269"
        }
      ],
      "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:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
        "compound_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
        "entity_kind": "chemical_identity",
        "identity_resolved": true,
        "measured_observation_count": 0,
        "name": "(2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide",
        "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:9FOC:LIG:C:A1IFS:401:.:SITE:UP:O96028:PWWP1:A",
          "PDB:9FOC:LIG:F:A1IFS:402:.:SITE:UP:O96028: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:9FOC:LIG:C:A1IFS:401:.:SITE:UP:O96028:PWWP1:A": {
          "ccd_url": "https://www.rcsb.org/ligand/A1IFS",
          "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "compound_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "8ae5d68a73d09d1007d3171e7649074a9b67184d587435cc50eba2241f68c269",
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:9FOC:LIG:C:A1IFS:401:.",
          "observed_other_component": false,
          "pdb_id": "9FOC",
          "protein_id": "UP:O96028",
          "role_code": "reported_studied_structural_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:9FOC:LIG:C:A1IFS:401:.:SITE:UP:O96028:PWWP1:A",
          "source_role": "experimentally studied ligand",
          "source_url": "https://www.rcsb.org/structure/9FOC",
          "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:9FOC:LIG:F:A1IFS:402:.:SITE:UP:O96028:PWWP1:B": {
          "ccd_url": "https://www.rcsb.org/ligand/A1IFS",
          "chemical_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "compound_id": "INCHIKEY:FPDVOQXTUVFQHW-KGLIPLIRSA-N",
          "contact_class": "native_annotation_core_contact",
          "coordinate_sha256": "8ae5d68a73d09d1007d3171e7649074a9b67184d587435cc50eba2241f68c269",
          "domain_id": "UP:O96028:PWWP1",
          "exact_pwwp_contact": true,
          "ligand_instance_id": "PDB:9FOC:LIG:F:A1IFS:402:.",
          "observed_other_component": false,
          "pdb_id": "9FOC",
          "protein_id": "UP:O96028",
          "role_code": "reported_studied_structural_ligand",
          "role_group": "research_ligand",
          "rule": "Phase5 exact deposited site role, measured heavy-atom contacts and native-domain scope",
          "site_id": "PDB:9FOC:LIG:F:A1IFS:402:.:SITE:UP:O96028:PWWP1:B",
          "source_role": "experimentally studied ligand",
          "source_url": "https://www.rcsb.org/structure/9FOC",
          "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
    }
  ]
}