BioLiP

PDB

BioLiP

PDB CCD ID:

W77

Number of entries in BioLiP:

Chemical formula:

C12 H8 Cl2 N2 O

InChI:

InChI=1S/C12H8Cl2N2O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)

InChIKey:

RQQYPUUCNNBJEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2
OpenEye OEToolkits 1.7.6	c1cc(cnc1)NC(=O)c2ccc(cc2Cl)Cl
ACDLabs 12.01	c2cc(NC(=O)c1ccc(Cl)cc1Cl)cnc2

Name:

2,4-dichloro-N-(pyridin-3-yl)benzamide

ZINC:

ZINC000000092107

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).