BioLiP

PDB

BioLiP

PDB CCD ID:

J93

Number of entries in BioLiP:

Chemical formula:

C19 H15 N3 O S2

InChI:

InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+

InChIKey:

RIGJCKIIBUZTCX-OVCLIPMQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7	CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7	CN(CCO)c1cc2c(s1)cc(s2)C=C(C#N)c3ccc(cc3)C#N
CACTVS 3.385	CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N

Name:

4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-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).