BioLiP

PDB

BioLiP

PDB CCD ID:

J8O

Number of entries in BioLiP:

Chemical formula:

C17 H15 N5 O

InChI:

InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+

InChIKey:

KAAHKPAHANCLED-OVCLIPMQSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N
OpenEye OEToolkits 2.0.7	CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N
CACTVS 3.385	CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N

Name:

4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-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).