BioLiP

PDB

BioLiP

PDB CCD ID:

KY6

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O S

InChI:

InChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+

InChIKey:

WXTHEUULEXARCU-WOJGMQOQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc2cc(sc2c1)/C=C(\C#N)/c3ccc(cc3)C#N
ACDLabs 12.01	OCCN(C)c1ccc2cc(\C=C(/C#N)c3ccc(C#N)cc3)sc2c1
CACTVS 3.385	CN(CCO)c1ccc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N

Name:

4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile

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).