BioLiP

PDB

BioLiP

PDB CCD ID:

IDY

Number of entries in BioLiP:

Chemical formula:

C7 H12 O10 S

InChI:

InChI=1S/C7H12O10S/c1-15-7-5(17-18(12,13)14)3(9)2(8)4(16-7)6(10)11/h2-5,7-9H,1H3,(H,10,11)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1

InChIKey:

OBWAEUUFHKKIQN-QVVHOTIMSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.2	CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)OS(=O)(=O)O
CACTVS 3.370	CO[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.2	COC1C(C(C(C(O1)C(=O)O)O)O)OS(=O)(=O)O
ACDLabs 12.01	O=C(O)C1OC(OC)C(OS(=O)(=O)O)C(O)C1O

Name:

1-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid;
methyl 2-O-sulfo-alpha-L-idopyranosiduronic acid;
1-O-methyl-2-O-sulfo-alpha-L-iduronic acid;
1-O-methyl-2-O-sulfo-L-iduronic acid;
1-O-methyl-2-O-sulfo-iduronic acid

ZINC:

ZINC000098209021

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).