Marvin  11200916272D          

 14 14  0  0  1  0            999 V2000
   13.0267  -14.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267  -15.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7412  -15.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3122  -15.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3122  -16.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978  -15.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833  -15.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833  -16.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -15.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4543  -15.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4543  -16.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399  -16.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -17.7289    0.0000 Cl  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
M  END
> <ID>
CHEBI:53678

> <NAME>
3-chloro-L-tyrosine

> <DEFINITION>
A chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group.

> <STAR>
3

> <SYNONYM>
ClY; 3-chlorotyrosine

> <IUPAC_NAME>
3-chloro-L-tyrosine

> <FORMULA>
C9H10ClNO3

> <MASS>
215.63400

> <MONOISOTOPIC_MASS>
215.03492

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O

> <INCHI>
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <INCHIKEY>
ACWBBAGYTKWBCD-ZETCQYMHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2941263

> <CAS_REGISTRY_NUMBER>
7423-93-0

> <REAXYS_REGISTRY_NUMBER>
2941263

> <CHEMIDPLUS>
7423-93-0

> <PUBMED_CITATION>
15589368; 18405660; 22609005; 9151778

$$$$