Chemical Components in the PDB

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Z9K : Summary

Code

Z9K

One-letter code

X

Molecule name

3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid
OpenEye OEToolkits 1.7.6 (2R,3S,4S,5R,6R)-4-methoxy-3,6-bis(oxidanyl)-5-sulfooxy-oxane-2-carboxylic acid

Formula

C7 H12 O10 S

Formal charge

0

Molecular weight

288.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1OC(O)C(OS(=O)(=O)O)C(OC)C1O
SMILES CACTVS 3.370 CO[CH]1[CH](O)[CH](O[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COC1C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O
Canonical SMILES CACTVS 3.370 CO[C@H]1[C@H](O)[C@@H](O[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O

IUPAC InChI

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

IUPAC InChI key

ANYCAUYSISUNKI-QVVHOTIMSA-N
Z9K

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

Z0F

Defined at

2012-12-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned