BioLiP

PDB

BioLiP

PDB CCD ID:

ZRS

Number of entries in BioLiP:

Chemical formula:

C9 H7 N3 O2

InChI:

InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)

InChIKey:

FOMQQGKCPYKKHQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)O)n2cncn2
CACTVS 3.385	OC(=O)c1ccc(cc1)n2cncn2
ACDLabs 12.01	O=C(O)c1ccc(cc1)n1cncn1

Name:

4-(1H-1,2,4-triazol-1-yl)benzoic acid

ZINC:

ZINC000000158898

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).