BioLiP

PDB

BioLiP

PDB CCD ID:

A1AR5

Number of entries in BioLiP:

Chemical formula:

C13 H9 Cl3 N2 O

InChI:

InChI=1S/C13H9Cl3N2O/c14-9-6-11(8-17-7-9)18(13(19)12(15)16)10-4-2-1-3-5-10/h1-8,12H

InChIKey:

ZQXHOKOBTZIKQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl
CACTVS 3.385	ClC(Cl)C(=O)N(c1ccccc1)c2cncc(Cl)c2
ACDLabs 12.01	Clc1cc(cnc1)N(C(=O)C(Cl)Cl)c1ccccc1

Name:

2,2-dichloro-N-(5-chloropyridin-3-yl)-N-phenylacetamide

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).