Ketcher 01171817532D 1   1.00000     0.00000     0

 16 17  0     1  0            999 V2000
    0.0039   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    2.1986    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  5  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
 11 10  2  0     0  0
 12 11  1  0     0  0
 13 11  1  0     0  0
 13 14  1  1     0  0
 15 13  1  0     0  0
  1 15  1  0     0  0
  9 16  1  0     0  0
M  CHG  2  12  -1  14   1
M  END
> <ID>
CHEBI:139332

> <NAME>
5-chloro-L-tryptophan zwitterion

> <DEFINITION>
An L-α-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the α-amino group of 5-chloro-L-tryptophan.

> <STAR>
3

> <SYNONYM>
5-chloro-L-tryptophan

> <IUPAC_NAME>
(2S)-2-ammonio-3-(5-chloro-1H-indol-3-yl)propanoate

> <FORMULA>
C11H11ClN2O2

> <MASS>
238.671

> <MONOISOTOPIC_MASS>
238.05091

> <CHARGE>
0

> <SMILES>
C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]

> <INCHI>
InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1

> <INCHIKEY>
TUKKZLIDCNWKIN-VIFPVBQESA-N

> <METACYC_ACCESSION>
CPD-12078

> <PUBMED_CITATION>
27307311; 28032983; 29083895; 29112406

$$$$