BioLiP

PDB

BioLiP

PDB CCD ID:

4ED

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 S

InChI:

InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+

InChIKey:

RPEVBUFPLMBCTD-AATRIKPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2sc(C=Cc3cccnc3)nc2cc1C
CACTVS 3.385	Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C
ACDLabs 12.01	c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C
OpenEye OEToolkits 1.9.2	Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3
OpenEye OEToolkits 1.9.2	Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3

Name:

5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole

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).