Marvin  11200917232D          

 18 18  0  0  1  0            999 V2000
   12.6868  -14.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868  -15.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4013  -16.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9724  -16.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9724  -16.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2579  -15.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434  -16.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434  -16.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289  -15.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145  -16.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289  -17.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145  -16.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000  -17.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289  -18.1825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000  -15.7074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6868  -17.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4013  -16.9450    0.0000 O   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 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <ID>
CHEBI:53679

> <NAME>
N-acetyldichloro-L-tyrosine

> <DEFINITION>
An L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom.

> <STAR>
3

> <SYNONYM>
NAcDiCIY

> <IUPAC_NAME>
N-acetyl-3,5-dichloro-L-tyrosine

> <FORMULA>
C11H11Cl2NO4

> <MASS>
292.11500

> <MONOISOTOPIC_MASS>
291.00651

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H11Cl2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1

> <INCHIKEY>
JXTXIPSILLOFNY-VIFPVBQESA-N

> <REAXYS_REGISTRY_NUMBER>
2704121

> <PUBMED_CITATION>
15589368

$$$$