BioLiP

PDB

BioLiP

PDB CCD ID:

A1H0P

Number of entries in BioLiP:

Chemical formula:

C6 H12 O9 S

InChI:

InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5+,6+/m1/s1

InChIKey:

HHRMGTRTCHNCRO-PQMKYFCFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)OS(=O)(=O)O)O)O
CACTVS 3.385	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O
CACTVS 3.385	OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O

Name:

3-O-sulfo-alpha-D-mannopyranose;
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] 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).