BioLiP

PDB

BioLiP

PDB CCD ID:

TH1

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O5 S

InChI:

InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1

InChIKey:

WGJFWQVWYRZPEP-KABOQKQYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.7.6	Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.370	Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
CACTVS 3.370	Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
ACDLabs 12.01	n1c3cc(ccc3sc1C2OC(CO)C(O)C(O)C2O)C

Name:

(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol;
2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE;
2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE

DrugBank:

DB03250

ZINC:

ZINC000038378861

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).