BioLiP

PDB

BioLiP

PDB CCD ID:

A45

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
ACDLabs 10.04	O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
OpenEye OEToolkits 1.5.0	c1cc(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, Lydia 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).