BioLiP

PDB

BioLiP

PDB CCD ID:

YYB

Number of entries in BioLiP:

Chemical formula:

C7 H14 O11 S2

InChI:

InChI=1S/C7H14O11S2/c1-15-7-5(18-20(12,13)14)2-16-4(6(7)8)3-17-19(9,10)11/h4-8H,2-3H2,1H3,(H,9,10,11)(H,12,13,14)/t4-,5+,6-,7-/m1/s1

InChIKey:

DOMPCHKEFBEVFB-XZBKPIIZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O
OpenEye OEToolkits 1.7.6	COC1C(COC(C1O)COS(=O)(=O)O)OS(=O)(=O)O
ACDLabs 12.01	O=S(=O)(O)OCC1OCC(OS(=O)(=O)O)C(OC)C1O
CACTVS 3.370	CO[C@H]1[C@H](O)[C@@H](CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O
CACTVS 3.370	CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]1O[S](O)(=O)=O

Name:

1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol

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).