BioLiP

PDB

BioLiP

PDB CCD ID:

DO7

Number of entries in BioLiP:

Chemical formula:

C7 H14 O8 S

InChI:

InChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7+/m1/s1

InChIKey:

UZKGZRGNYURGOF-ZFYZTMLRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O
OpenEye OEToolkits 2.0.7	CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O
CACTVS 3.385	CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O

Name:

[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid;
Methylsulfoquinovoside

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).