{"assignment_state":"structure-source-verified","connectivity_smiles":"C1CCC(C1)NC2=C3C=NN(C3=NC(=N2)Cl)C4C(C(C(O4)COC(CC5=NNN=N5)(CO)P(=O)(O)O)O)O","descriptors":{"heavy_atom_count":38,"hydrogen_bond_acceptor_count":15,"hydrogen_bond_donor_count":7,"rotatable_bond_count":10,"tpsa":247},"evidence_class":"chemical-identity","exact_mass":"575.1408735","formal_charge":0,"identity_resolution":{"attempt_state":"reused","expected_pubchem_cid":148981648,"lookup_mode":"pinned-cid","lookup_value":148981648,"source":"PubChem"},"identity_state":"resolved","inchi":"InChI=1S/C19H27ClN9O8P/c20-18-23-15(22-9-3-1-2-4-9)10-6-21-29(16(10)24-18)17-14(32)13(31)11(37-17)7-36-19(8-30,38(33,34)35)5-12-25-27-28-26-12/h6,9,11,13-14,17,30-32H,1-5,7-8H2,(H,22,23,24)(H2,33,34,35)(H,25,26,27,28)/t11-,13-,14-,17-,19-/m1/s1","inchikey":"PVVWULAPDGYSNQ-XTKAHFKISA-N","known_interaction_refs":[{"ccd_component_id":"A1JCG","claim":"ligand is present with the mapped target in the deposited experimental structure","claim_limit":"the deposited complex does not by itself establish efficacy, selectivity, or disease activity","directness":"coordinate-observed-complex","pdb_accession":"9R0G","relationship_class":"deposited-structure-bound-ligand","relationship_id":"RCSB:9R0G:A1JCG:T-ENSG00000135318","source":"RCSB Protein Data Bank","source_revision":"2025-11-26","source_url":"https://www.rcsb.org/structure/9R0G","structure_id":"S-RCSB-9R0G","target_id":"T-ENSG00000135318","target_symbol":"NT5E"}],"known_target_ids":["T-ENSG00000135318"],"molecular_class":"nucleotide-analogue","molecular_formula":"C19H27ClN9O8P","molecular_weight":"575.9","molecule_id":"RF019","monoisotopic_mass":"575.1408735","name":"CD73 compound 21 (PDB CCD A1JCG)","panel":"reference-ligand","preparation_state":"unprepared-source-record","pubchem_cid":148981648,"pubchem_title":"((R)-2-(((2R,3S,4R,5R)-5-(6-chloro-4-(cyclopentylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl)phosphonic acid","query_name":"A1JCG","screening_eligibility":"identity-resolved-needs-preparation","source_class":"curated-known-interactor-candidate","source_identifiers":{"PDB":"9R0G","PDB_CCD":"A1JCG"},"source_refs":[{"claim":"chemical-identity","source":"PubChem","url":"https://pubchem.ncbi.nlm.nih.gov/compound/148981648"}],"source_smiles":"C1CCC(C1)NC2=C3C=NN(C3=NC(=N2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[C@@](CC5=NNN=N5)(CO)P(=O)(O)O)O)O","source_snapshot":{"bytes":1183,"sha256":"a34f24687298b51019b2c5c56d8e67cbd0675a9454f530b7089819cab74f953b"},"structure_ligand_reconciliation":{"assertion_sha256":"5f6bccabf8e050ffacb7f75a2d257a0d8c0eb37c304bfc5b18a47af72f7075bc","manifest_schema_version":"surface-atlas-structure-ligand-reconciliation/v1","manifest_sha256":"c4200028b1e10d008ee9108681f7258887a22912e902589151eb4022d0c9a974","reconciled_at":"2026-09-04","script":"reconcile_structure_ligands.py"},"target_assignment_evidence_class":"deposited-structure-bound-ligand","target_lookup_intentions":["NT5E"]}