Chemical Components in the PDB

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U9G : Summary

Code

U9G

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{S},5~{R},6~{S})-4,5-dimethoxy-3,6-bis(oxidanyl)oxan-2-yl]methyl hydrogen sulfate

Formula

C8 H16 O9 S

Formal charge

0

Molecular weight

288.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(OC(C(C1OC)OC)O)COS(O)(=O)=O
SMILES CACTVS 3.385 CO[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1OC
SMILES OpenEye OEToolkits 2.0.7 COC1C(C(OC(C1OC)O)COS(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 CO[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O)COS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C8H16O9S/c1-14-6-5(9)4(3-16-18(11,12)13)17-8(10)7(6)15-2/h4-10H,3H2,1-2H3,(H,11,12,13)/t4-,5-,6+,7-,8+/m1/s1

IUPAC InChI key

SYRNRUURZIIPLL-CBQIKETKSA-N
U9G

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2020-05-05

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned