BioLiP

PDB

BioLiP

PDB CCD ID:

VTN

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl2 N2 O2

InChI:

InChI=1S/C18H14Cl2N2O2/c1-2-18(23)22-6-5-12-3-4-16(20)17(9-12)24-15-8-13(11-21)7-14(19)10-15/h2-4,7-10H,1,5-6H2,(H,22,23)

InChIKey:

NTQXELUQORLKIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(Oc2cc(CCNC(=O)C=C)ccc2Cl)cc(c1)C#N
ACDLabs 12.01	Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCNC(=O)C=C
OpenEye OEToolkits 2.0.7	C=CC(=O)NCCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl

Name:

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