Chemical Components in the PDB

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GU4 : Summary

Code

GU4

One-letter code

X

Molecule name

2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose

Synonyms

2,3,4,6-tetra-O-sulfonato-alpha-D-glucose
2,3,4,6-tetra-O-sulfonato-D-glucose
2,3,4,6-tetra-O-sulfonato-glucose

Systematic names

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

Formula

C6 H12 O18 S4

Formal charge

0

Molecular weight

500.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(O)=O)C1OS(=O)(=O)O
SMILES CACTVS 3.385 O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=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[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5-,6+/m1/s1

IUPAC InChI key

SPIXVQOXHJQNTH-DVKNGEFBSA-N

Is part of

SCR
GU4

wwPDB Information

Atom count

40 (28 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