BioLiP

PDB

BioLiP

PDB CCD ID:

VTS

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl2 N2 O3

InChI:

InChI=1S/C19H16Cl2N2O3/c1-3-19(24)23(2)6-7-25-15-4-5-17(21)18(11-15)26-16-9-13(12-22)8-14(20)10-16/h3-5,8-11H,1,6-7H2,2H3

InChIKey:

MYJVBQAXXKBPNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(=O)C=C
OpenEye OEToolkits 2.0.7	CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
CACTVS 3.385	CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C

Name:

N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]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).