Chemical Components in the PDB

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GU6 : Summary

Code

GU6

One-letter code

X

Molecule name

2,3,6-tri-O-sulfo-alpha-D-glucopyranose

Synonyms

2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
2,3,6-tri-O-sulfo-alpha-D-glucose
2,3,6-tri-O-sulfo-D-glucose
2,3,6-tri-O-sulfo-glucose

Systematic names

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

Formula

C6 H12 O15 S3

Formal charge

0

Molecular weight

420.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(C(OS(=O)(O)=O)C(O)C(COS(=O)(O)=O)O1)OS(O)(=O)=O)O
SMILES CACTVS 3.385 O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=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)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C6H12O15S3/c7-3-2(1-18-22(9,10)11)19-6(8)5(21-24(15,16)17)4(3)20-23(12,13)14/h2-8H,1H2,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t2-,3-,4+,5-,6+/m1/s1

IUPAC InChI key

GRHWGVDHRAZFMQ-DVKNGEFBSA-N
GU6

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2004-06-22

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned