BioLiP

PDB

BioLiP

PDB CCD ID:

U9A

Number of entries in BioLiP:

Chemical formula:

C5 H11 N O11 S2

InChI:

InChI=1S/C5H11NO11S2/c7-2-1(6-18(10,11)12)4(9)16-5(3(2)8)17-19(13,14)15/h1-9H,(H,10,11,12)(H,13,14,15)/t1-,2-,3-,4-,5-/m1/s1

InChIKey:

SENPUEYGUGAZCY-WHDMSYDLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[C@H]1([C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)O)O)O)NS(=O)(=O)O
CACTVS 3.385	O[CH]1O[CH](O[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
CACTVS 3.385	O[C@@H]1O[C@H](O[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
ACDLabs 12.01	C1(C(C(NS(O)(=O)=O)C(OC1OS(O)(=O)=O)O)O)O
OpenEye OEToolkits 2.0.7	C1(C(C(C(OC1O)OS(=O)(=O)O)O)O)NS(=O)(=O)O

Name:

[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-3-yl]sulfamic 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).