Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Imidazole - Supplemental Proton Data

Graphical representations:

Imidazole - supplemental proton data image

View large 3D structure

Molecular Formula: C3 H4 N2

Natural Isotopic Abundance Mass: 68.0772600000

Mono-Isotopic Molecular Masses:

  • C12N14: 68.0374481388
  • C13N14: 71.0475126522
  • C12N15: 70.0315179252
  • C13N15: 73.0415824386

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

isomeric and canonical SMILES: C1=CN=CN1

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   126596830   152446   4744
PubChem Compound (CID):   795
KEGG: Compound ID   C01589
CAS Registry IDs:   116421-26-2   146117-15-9   1467-16-9   288-32-4   5587-42-8
PDB Chemical Component   IMD
Miscellaneous Databases and IDs:   CHEBI 16069   EINECS 206-019-2   CCRIS 3345   Beilstein Handbook Reference 5-23-04-00191   NSC 60522

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,