BioLiP

PDB

BioLiP

PDB CCD ID:

QRQ

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O3 S

InChI:

InChI=1S/C18H19NO3S/c1-20-14-10-12(11-15(21-2)18(14)22-3)8-9-17-19-13-6-4-5-7-16(13)23-17/h4-7,10-11H,8-9H2,1-3H3

InChIKey:

FTRLQDNXNMGZPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2
CACTVS 3.385	COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC

Name:

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).