BioLiP

PDB

BioLiP

PDB CCD ID:

HM6

Number of entries in BioLiP:

Chemical formula:

C10 H8 N4 O5

InChI:

InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19)

InChIKey:

JVQVNGYGRNAVBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O
OpenEye OEToolkits 1.9.2	c1c(cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO
CACTVS 3.385	OCc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O

Name:

4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid;
HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID

ZINC:

ZINC000095920651

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).