BioLiP

PDB

BioLiP

PDB CCD ID:

A1H27

Number of entries in BioLiP:

Chemical formula:

C13 H12 N6 O2

InChI:

InChI=1S/C13H12N6O2/c1-18-6-11(14-16-18)8-3-9(5-10(4-8)13(20)21)12-7-19(2)17-15-12/h3-7H,1-2H3,(H,20,21)

InChIKey:

PDMVDNGDJJRIED-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(nn1)c2cc(cc(c2)c3cn(C)nn3)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1cc(nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)C

Name:

3,5-bis(1-methyl-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).