BioLiP

PDB

BioLiP

PDB CCD ID:

GTM

Number of entries in BioLiP:

Chemical formula:

C7 H14 O5 S

InChI:

InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1

InChIKey:

PFROTWRHYMLGHR-NYMZXIIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC1C(C(C(C(O1)CO)S)O)O
OpenEye OEToolkits 1.5.0	CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O
CACTVS 3.341	CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O
CACTVS 3.341	CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O
ACDLabs 10.04	OC1C(O)C(S)C(OC1OC)CO

Name:

methyl 4-thio-beta-D-glucopyranoside;
O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE;
methyl 4-thio-beta-D-glucoside;
methyl 4-thio-D-glucoside;
methyl 4-thio-glucoside

DrugBank:

DB01648

ZINC:

ZINC000005888013

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).