BioLiP

PDB

BioLiP

PDB CCD ID:

I8R

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O5 S

InChI:

InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3

InChIKey:

AGSIMEHHCHGERU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1O)CCc2nc3cc(c(c(c3s2)OC)OC)OC
CACTVS 3.385	COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O

Name:

2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol

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).