BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFK

Number of entries in BioLiP:

Chemical formula:

C22 H21 N2 O S

InChI:

InChI=1S/C22H21N2OS/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19/h2-14,25H,15-16H2,1H3/b12-6+,17-7+

InChIKey:

PJCOGOQQSAYMCD-MVMFNSJQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[N]1=C(Sc2c1cccc2)C=CC=C3C=CN(c4c3cccc4)CCO
OpenEye OEToolkits 2.0.7	C[N]1=C(Sc2c1cccc2)/C=C/C=C/3\C=CN(c4c3cccc4)CCO
CACTVS 3.385	C[n]1c(sc2ccccc12)C=CC=C3C=CN(CCO)c4ccccc34
CACTVS 3.385	C[n]1c(sc2ccccc12)\C=C\C=C3/C=CN(CCO)c4ccccc34

Name:

2-[(4~{E})-4-[(~{E})-3-(3-methyl-1,3-benzothiazol-2-yl)prop-2-enylidene]quinolin-1-yl]ethanol

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).