Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Agmatine image

View large 3D structure

Molecular Formula: C5 H14 N4

Natural Isotopic Abundance Mass: 130.1914600000

Mono-Isotopic Molecular Masses:

  • C12N14: 130.12184647
  • C13N14: 135.138620659
  • C12N15: 134.109986043
  • C13N15: 139.126760232

InChI String: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

isomeric and canonical SMILES: C(CCN=C(N)N)CN

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

PubChem Substance (SID):   85164909   152592   3479
PubChem Compound (CID):   199
KEGG: Compound ID   C00179
CAS Registry IDs:   306-60-5
PDB Chemical Component   AG2
Miscellaneous Databases and IDs:   CHEBI 17431   EINECS 206-187-7   NSC 56332

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,