Chemical Components in the PDB

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GI4 : Summary

Code

GI4

One-letter code

X

Molecule name

METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE

Systematic names

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

Formula

C10 H15 N2 O6

Formal charge

1

Molecular weight

259.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1c[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(CC(O)=O)c[n+]12
SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c2[n+]1C(C(C(C2O)O)O)CO)CC(=O)O
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CC(O)=O)c[n+]12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH]c2[n+]1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CC(=O)O

IUPAC InChI

InChI=1S/C10H14N2O6/c13-3-5-7(16)8(17)9(18)10-11-4(1-6(14)15)2-12(5)10/h2,5,7-9,13,16-18H,1,3H2,(H,14,15)/p+1/t5-,7-,8+,9-/m1/s1

IUPAC InChI key

FOWXVHLJDQDRHS-BUJSFMDZSA-O
GI4

wwPDB Information

Atom count

33 (18 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