BioLiP

PDB

BioLiP

PDB CCD ID:

VWU

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl3 N2 O2

InChI:

InChI=1S/C17H13Cl3N2O2/c18-9-17(23)22-4-3-11-1-2-15(20)16(7-11)24-14-6-12(10-21)5-13(19)8-14/h1-2,5-8H,3-4,9H2,(H,22,23)

InChIKey:

FODVGONJGOTOHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)NCCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1
ACDLabs 12.01	Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O)CCl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CCNC(=O)CCl)Oc2cc(cc(c2)Cl)C#N)Cl

Name:

2-chloro-N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}acetamide

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).