BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9N

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N6 O

InChI:

InChI=1S/C15H13ClN6O/c16-12-5-9(8-17)4-11(6-12)15(23)18-13-3-1-2-10(7-13)14-19-21-22-20-14/h1-7H,8,17H2,(H,18,23)(H,19,20,21,22)

InChIKey:

GXTYEIDOIJJIOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NCc1cc(cc(Cl)c1)C(=O)Nc1cccc(c1)c1n[NH]nn1
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=O)c2cc(cc(c2)Cl)CN)c3n[nH]nn3
CACTVS 3.385	NCc1cc(Cl)cc(c1)C(=O)Nc2cccc(c2)c3n[nH]nn3

Name:

3-(aminomethyl)-5-chloro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide

ChEMBL:

CHEMBL5605920

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).