BioLiP

PDB

BioLiP

PDB CCD ID:

8ST

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O

InChI:

InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)

InChIKey:

GGPZCOONYBPZEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1ccc(cc1)NC(=O)c3c(NCc2ccncc2)cccc3
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3
CACTVS 3.341	Clc1ccc(NC(=O)c2ccccc2NCc3ccncc3)cc1

Name:

N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

ChEMBL:

CHEMBL101683

DrugBank:

DB07288

ZINC:

ZINC000000008732

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).