BioLiP

PDB

BioLiP

PDB CCD ID:

PDX

Number of entries in BioLiP:

Chemical formula:

C6 H12 O12 S2

InChI:

InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1

InChIKey:

ORUZACWROKWTRH-DVKNGEFBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341	OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
ACDLabs 10.04	O=S(=O)(O)OC1C(O)C(OC(O)C1OS(=O)(=O)O)CO

Name:

2,3-di-O-sulfo-alpha-D-glucopyranose;
2,3-di-O-sulfo-alpha-D-glucose;
2,3-di-O-sulfo-D-glucose;
2,3-di-O-sulfo-glucose

DrugBank:

DB02879

ZINC:

ZINC000031976877

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).