BioLiP

PDB

BioLiP

PDB CCD ID:

RVW

Number of entries in BioLiP:

Chemical formula:

C6 H12 O5 S

InChI:

InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m0/s1

InChIKey:

JUSMHIGDXPKSID-QYESYBIKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)S)O)O)O)O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(C(O1)S)O)O)O)O
CACTVS 3.385	OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O

Name:

(2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol;
thioglucose

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).