BioLiP

PDB

BioLiP

PDB CCD ID:

J8F

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O

InChI:

InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+

InChIKey:

DIAVZHWDYXQAFC-LDADJPATSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N
CACTVS 3.385	CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N

Name:

4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile

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).