Chemical Components in the PDB

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GI2 : Summary

Code

GI2

One-letter code

X

Molecule name

METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE

Systematic names

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

Formula

C11 H17 N2 O6

Formal charge

1

Molecular weight

273.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO
SMILES CACTVS 3.341 COC(=O)Cc1[nH]c2[CH](O)[CH](O)[CH](O)[CH](CO)[n+]2c1
SMILES OpenEye OEToolkits 1.5.0 COC(=O)Cc1c[n+]2c([nH]1)C(C(C(C2CO)O)O)O
Canonical SMILES CACTVS 3.341 COC(=O)Cc1[nH]c2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[n+]2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)Cc1c[n+]2c([nH]1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O

IUPAC InChI

InChI=1S/C11H16N2O6/c1-19-7(15)2-5-3-13-6(4-14)8(16)9(17)10(18)11(13)12-5/h3,6,8-10,14,16-18H,2,4H2,1H3/p+1/t6-,8-,9+,10-/m1/s1

IUPAC InChI key

YBOGGQIIIVIQDH-SFKDOBOXSA-O
GI2

wwPDB Information

Atom count

36 (19 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