BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5E

Number of entries in BioLiP:

Chemical formula:

C14 H28 O8 S

InChI:

InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1

InChIKey:

MGTVINCFAITWEK-RGDJUOJXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O
OpenEye OEToolkits 2.0.7	CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O
CACTVS 3.385	CCCCCCCCO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.385	CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O

Name:

[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

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).