Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C4 H9 N3 O2

Natural Isotopic Abundance Mass: 131.1331600000

Mono-Isotopic Molecular Masses:

  • C12N14: 131.069476549
  • C13N14: 135.0828959
  • C12N15: 134.060581228
  • C13N15: 138.0740005795

InChI String: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

isomeric and canonical SMILES: CN(CC(=O)O)C(=N)N

2-(carbamimidoyl-methyl-amino)acetic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
2-(amidino-methyl-amino)acetic acid

IUPAC systematic
2-(carbamimidoyl-methyl-amino)ethanoic acid

PubChem Substance (SID):   85164924   148804   3594
PubChem Compound (CID):   586
KEGG: Compound ID   C00300
CAS Registry IDs:   57-00-1
PDB Chemical Component   CRN
Miscellaneous Databases and IDs:   CHEBI 16919   EINECS 200-306-6   NSC 8752

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,