Chemical Components in the PDB

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IMD : Summary

Code

IMD

One-letter code

X

Molecule name

IMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-imidazol-3-ium
OpenEye OEToolkits 1.5.0 3H-imidazol-1-ium

Formula

C3 H5 N2

Formal charge

1

Molecular weight

69.085 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1c[nH+]cn1
SMILES CACTVS 3.341 [nH]1cc[nH+]c1
SMILES OpenEye OEToolkits 1.5.0 c1c[nH+]c[nH]1
Canonical SMILES CACTVS 3.341 [nH]1cc[nH+]c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[nH+]c[nH]1

IUPAC InChI

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

IUPAC InChI key

RAXXELZNTBOGNW-UHFFFAOYSA-O
IMD

wwPDB Information

Atom count

10 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned