BioLiP

PDB

BioLiP

PDB CCD ID:

MA2

Number of entries in BioLiP:

Chemical formula:

C7 H14 O5 S

InChI:

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

InChIKey:

UYUQSQYXZFSOEM-GKHCUFPYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO
CACTVS 3.341	CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H](O)[C@H]1O
CACTVS 3.341	CS[CH]1[CH](CO)O[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	CSC1C(OC(C(C1O)O)O)CO
ACDLabs 10.04	OC1C(SC)C(OC(O)C1O)CO

Name:

4-S-methyl-4-thio-alpha-D-glucopyranose;
4-S-methyl-4-thio-alpha-D-glucose;
4-S-methyl-4-thio-D-glucose;
4-S-methyl-4-thio-glucose

DrugBank:

DB02730

ZINC:

ZINC000033821389

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).