BMRB

Biological Magnetic Resonance Data Bank


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

3,5-Diiodo-L-tyrosine

Graphical representations:

3,5-Diiodo-L-tyrosine image

Molecular Formula: C9 H9 N O3 I2

Natural Isotopic Abundance Mass: 432.9816

Mono-Isotopic Molecular Masses:

  • C12N14: 432.8671791604
  • C13N14: 441.8973727006
  • C12N15: 433.8642140536
  • C13N15: 442.8944075938

InCHi String: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

canonical SMILES: C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N

isomeric SMILES: C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propionic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid

PubChem Substance (SID):   85165127   26756458   8144845
PubChem Compound (CID):   9305
KEGG: Compound ID   C01060
CAS Registry IDs:   66-02-4   300-39-0
PDB Chemical Component   TYI
Miscellaneous Databases and IDs:   ChEBI CHEBI:15768   ChemSpider 8946   NCGC NCGC00163111-01   Sigma-Aldrich 38130_FLUKA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.