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BioLiP

PDB CCD ID: A45
Number of entries in BioLiP: 1
Chemical formula: C11 H8 N6 O3
InChI: InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
InChIKey: KNLLRZNGRRRPEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
ACDLabs 10.04O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O
Name:3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
ChEMBL: CHEMBL265758
DrugBank: DB01906
ZINC: ZINC000006535065
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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