BioLiP

PDB

BioLiP

PDB CCD ID:

5TJ

Number of entries in BioLiP:

Chemical formula:

C6 H12 O10 S2

InChI:

InChI=1S/C6H12O10S2/c7-1-2-4(15-17-10)5(16-18(11,12)13)3(8)6(9)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

InChIKey:

MQAJXHKPMARBQJ-UKFBFLRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1OSO
OpenEye OEToolkits 2.0.4	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OS(=O)(=O)O)OSO)O
CACTVS 3.385	OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1OSO
OpenEye OEToolkits 2.0.4	C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OSO)O

Name:

[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate;
[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5,6-bis(oxidanyl)-3-oxidanylsulfanyloxy-oxan-4-yl] hydrogen sulfate

ZINC:

ZINC000584905281

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).