BioLiP

PDB

BioLiP

PDB CCD ID:

CQK

Number of entries in BioLiP:

Chemical formula:

C7 H6 N6 O2

InChI:

InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)

InChIKey:

ICLVJVGNXROVLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)c1cc(ccn1)c2n[nH]nn2
OpenEye OEToolkits 2.0.6	c1cnc(cc1c2n[nH]nn2)C(=O)NO

Name:

~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

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).