Chemical Components in the PDB

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GI3 : Summary

Code

GI3

One-letter code

X

Molecule name

CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R,6R,7S,8S)-2-carboxy-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
OpenEye OEToolkits 1.5.0 (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-2-carboxylic acid

Formula

C9 H13 N2 O6

Formal charge

1

Molecular weight

245.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1c[n+]2c(n1)C(O)C(O)C(O)C2CO
SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(c[n+]12)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c2[n+]1C(C(C(C2O)O)O)CO)C(=O)O
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(c[n+]12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c2[n+]1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O

IUPAC InChI

InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h1,4-7,12-15H,2H2,(H,16,17)/p+1/t4-,5-,6+,7-/m1/s1

IUPAC InChI key

RYZHANTZYYFSGC-MVIOUDGNSA-O
GI3

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned