BioLiP

PDB

BioLiP

PDB CCD ID:

VTV

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl2 N2 O2

InChI:

InChI=1S/C19H16Cl2N2O2/c1-3-19(24)23(2)7-6-13-4-5-17(21)18(10-13)25-16-9-14(12-22)8-15(20)11-16/h3-5,8-11H,1,6-7H2,2H3

InChIKey:

PBOUIGVVAWCXLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O)C=C
CACTVS 3.385	CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
OpenEye OEToolkits 2.0.7	CN(CCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C

Name:

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

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).