BioLiP

PDB

BioLiP

PDB CCD ID:

XIW

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O2

InChI:

InChI=1S/C15H12N4O2/c16-12-7-5-10(6-8-12)14-13(17-19-18-14)9-1-3-11(4-2-9)15(20)21/h1-8H,16H2,(H,20,21)(H,17,18,19)

InChIKey:

BGIRWVZOLYIMLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(n[nH]n2)c3ccc(cc3)N)C(=O)O
CACTVS 3.385	Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O

Name:

4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid;
4-[5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl]benzoic acid

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).