Chemical Components in the PDB

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Z9H : Summary

Code

Z9H

One-letter code

X

Molecule name

3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose
OpenEye OEToolkits 1.7.6 [(2S,3R,4S,5R,6R)-4,5-dimethoxy-2-oxidanyl-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate

Formula

C8 H16 O12 S2

Formal charge

0

Molecular weight

368.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OC)C1OC
SMILES CACTVS 3.370 CO[CH]1[CH](CO[S](O)(=O)=O)O[CH](O)[CH](O[S](O)(=O)=O)[CH]1OC
SMILES OpenEye OEToolkits 1.7.6 COC1C(OC(C(C1OC)OS(=O)(=O)O)O)COS(=O)(=O)O
Canonical SMILES CACTVS 3.370 CO[C@@H]1[C@@H](CO[S](O)(=O)=O)O[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O)COS(=O)(=O)O

IUPAC InChI

InChI=1S/C8H16O12S2/c1-16-5-4(3-18-21(10,11)12)19-8(9)7(6(5)17-2)20-22(13,14)15/h4-9H,3H2,1-2H3,(H,10,11,12)(H,13,14,15)/t4-,5-,6+,7-,8+/m1/s1

IUPAC InChI key

KXJTXUUGBKCQJT-CBQIKETKSA-N

Is part of

NTP
Z9H

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2012-12-17

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned