BioLiP

PDB

BioLiP

PDB CCD ID:

93Z

Number of entries in BioLiP:

Chemical formula:

C7 H14 O9 S

InChI:

InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7+/m1/s1

InChIKey:

PDBNIRCVRHFXAD-XZAJRHLXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O
OpenEye OEToolkits 2.0.6	C(C1C(C(C(C(C1OS(=O)(=O)O)O)O)O)O)O
OpenEye OEToolkits 2.0.6	C([C@@H]1[C@H]([C@@H]([C@H](C([C@H]1OS(=O)(=O)O)O)O)O)O)O
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O

Name:

[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

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).