Marvin  03290615522D          

 15 15  0  0  1  0            999 V2000
    2.0634    1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    0.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3490   -0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.6585    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.8165    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <ID>
CHEBI:15768

> <NAME>
3,5-diiodo-L-tyrosine

> <DEFINITION>
A diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11710; CHEBI:46196; CHEBI:1405; CHEBI:19909

> <SYNONYM>
L-Diiodotyrosine; L-3,5-diiodotyrosine; DIT; DiIY; diiodotyrosine; 3,5-DIIODOTYROSINE; 3,5-Diiodotyrosine; 3,5-Diiodo-L-tyrosine; (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <IUPAC_NAME>
3,5-diiodo-L-tyrosine

> <FORMULA>
C9H9I2NO3

> <MASS>
432.98164

> <MONOISOTOPIC_MASS>
432.86718

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O

> <INCHI>
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

> <INCHIKEY>
NYPYHUZRZVSYKL-ZETCQYMHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2218691

> <CAS_REGISTRY_NUMBER>
300-39-0

> <GMELIN_REGISTRY_NUMBER>
1128682

> <REAXYS_REGISTRY_NUMBER>
2218691

> <CHEMIDPLUS>
300-39-0

> <DRUGBANK_ACCESSION>
DB03374

> <KEGG_COMPOUND_ACCESSION>
C01060

> <LINCS_ACCESSION>
LSM-5697

> <PDBECHEM_ACCESSION>
TYI

> <PUBMED_CITATION>
11344555; 15206581; 15589368

$$$$