BioLiP

PDB

BioLiP

PDB CCD ID:

J8R

Number of entries in BioLiP:

Chemical formula:

C18 H16 N4 O

InChI:

InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+

InChIKey:

MMFJPNCXBGQMOQ-LICLKQGHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N
CACTVS 3.385	CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2)C#N

Name:

4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]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).