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-Isoleucine image

View large 3D structure

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/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

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

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

(2S,3S)-2-amino-3-methyl-pentanoic acid

PubChem Substance (SID):   85164889   149247   3697
PubChem Compound (CID):   6306
KEGG: Compound ID   C00407
CAS Registry IDs:   7004-09-3   73-32-5
PDB Chemical Component   ILE   ILE_LFOH   ILE_LFZW
Miscellaneous Databases and IDs:   CHEBI 17191   NSC 46708   CCRIS 5229   EINECS 200-798-2

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,