Chemical Components in the PDB

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GQ1 : Summary

Code

GQ1

One-letter code

X

Molecule name

4-O-sulfo-alpha-D-glucopyranose

Systematic names

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

Formula

C6 H12 O9 S

Formal charge

0

Molecular weight

260.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO
SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)OS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

IUPAC InChI key

LOTQRUGOUKUSEY-UKFBFLRUSA-N
GQ1

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2014-02-21

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned