BioLiP

PDB

BioLiP

PDB CCD ID:

V05

Number of entries in BioLiP:

Chemical formula:

C13 H9 F2 N7 O2

InChI:

InChI=1S/C13H9F2N7O2/c14-9-4-7(13(23)20-24)5-10(15)8(9)6-22-19-12(18-21-22)11-16-2-1-3-17-11/h1-5,24H,6H2,(H,20,23)

InChIKey:

IAJVLFQKWJCAML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)c1cc(F)c(Cn2nnc(n2)c3ncccn3)c(F)c1
OpenEye OEToolkits 2.0.7	c1cnc(nc1)c2nnn(n2)Cc3c(cc(cc3F)C(=O)NO)F

Name:

3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide

ChEMBL:

CHEMBL4470373

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).