BioLiP

PDB

BioLiP

PDB CCD ID:

I8N

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O3 S

InChI:

InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3

InChIKey:

BIJJBJQMSGHUPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)sc(n2)CCc3cc(c(c(c3)OC)OC)OC

Name:

6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-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).