BMRB

Biological Magnetic Resonance Data Bank


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

4-Guanidinobutyric Acid

Graphical representations:

4-Guanidinobutyric acid image

Molecular Formula: C5 H11 N3 O2

Natural Isotopic Abundance Mass: 145.15974

Mono-Isotopic Molecular Masses:

  • C12N14: 145.0851266129
  • C13N14: 150.1019008019
  • C12N15: 148.0762312925
  • C13N15: 153.0930054815

InCHi String: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

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

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
4-(diaminomethylideneamino)butanoic acid

PUBCHEM iupac TRADITIONAL NAME
4-guanidinobutyric acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
4-guanidinobutanoic acid

PubChem Substance (SID):   85165143   10320580   24438868
PubChem Compound (CID):   500
KEGG: Compound ID   C01035
CAS Registry IDs:   463-00-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich G6503_SIGMA   ChEBI CHEBI:15728   ChemSpider 486   NIST 2962084244   CambridgeSoft Corporation 4194   Emory University Molecular Libraries Screening Center NCI521717   PDSP nsc521717   ChemDB 6420928

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.