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:

L-Leucine image

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Molecular Formula: C6 H13 N O2

Natural Isotopic Abundance Mass: 131.1729200000

Mono-Isotopic Molecular Masses:

  • C12N14: 131.094628667
  • C13N14: 137.114757693
  • C12N15: 132.09166356
  • C13N15: 138.1117925867

InChI String: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

isomeric SMILES: CC(C)C[C@@H](C(=O)O)N

canonical SMILES: CC(C)CC(C(=O)O)N

(2S)-2-amino-4-methyl-pentanoic acid

PubChem Substance (SID):   85164890   148996   3423
PubChem Compound (CID):   6106
KEGG: Compound ID   C00123
CAS Registry IDs:   61-90-5   7005-03-0
PDB Chemical Component   LEU   LEU_LFOH   LEU_LFZW
Miscellaneous Databases and IDs:   CHEBI 15603   FEMA No. 3297   NSC 46709   EINECS 200-522-0

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,