(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate
  CDK    2/12/10,15:26

 15 15  0  0  0  0  0  0  0  0999 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  0  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  2  0  0  0  0 
  9  7  1  0  0  0  0 
 10  9  2  0  0  0  0 
 11  8  1  0  0  0  0 
 12 10  1  0  0  0  0 
 11 12  2  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  CHG  1   3  -1
M  CHG  1   5   1
M  CHG  1  13  -1
M  END
> <ID>
CHEBI:57506

> <NAME>
3,5-diiodo-L-tyrosinate(1-)

> <DEFINITION>
An α-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine.

> <STAR>
3

> <SYNONYM>
3,5-diiodo-L-tyrosine; (2S)-2-ammonio-3-(3,5-diiodo-4-oxidophenyl)propanoate

> <IUPAC_NAME>
(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate

> <FORMULA>
C9H8I2NO3

> <MASS>
431.97370

> <MONOISOTOPIC_MASS>
431.85991

> <CHARGE>
-1

> <SMILES>
[NH3+][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)/p-1/t7-/m0/s1

> <INCHIKEY>
NYPYHUZRZVSYKL-ZETCQYMHSA-M

$$$$