Ketcher 02121810582D 1   1.00000     0.00000     0

 16 17  0     1  0            999 V2000
    9.0028   -4.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982   -5.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201   -5.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201   -5.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008   -3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4669   -4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348   -4.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348   -5.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8688   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -3.7042    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
  8 16  1  0     0  0
M  END
> <ID>
CHEBI:140077

> <NAME>
6-chloro-L-tryptophan

> <DEFINITION>
A non-proteinogenic L-α-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:47157

> <SYNONYM>
6-chlorotryptophan; (2S)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid

> <IUPAC_NAME>
6-chloro-L-tryptophan

> <FORMULA>
C11H11ClN2O2

> <MASS>
238.671

> <MONOISOTOPIC_MASS>
238.05091

> <CHARGE>
0

> <SMILES>
C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)O)N

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

> <INCHIKEY>
FICLVQOYKYBXFN-VIFPVBQESA-N

> <REAXYS_REGISTRY_NUMBER>
9854848

> <METACYC_ACCESSION>
CPD-20612

> <PDBECHEM_ACCESSION>
6CW

> <PUBMED_CITATION>
16511824; 17685515; 19267375; 25624766; 29228061; 6893263; 7595510

$$$$