BioLiP

PDB

BioLiP

PDB CCD ID:

J8U

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4

InChI:

InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+

InChIKey:

BCLYGBLOTWSFBR-XSFVSMFZSA-N

SMILES:

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

Name:

4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-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).