Ketcher 11211912082D 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
   -2.8659    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    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
    0.8699    0.1818    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
    2.6019   -1.8182    0.0000 C   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 15  1  1     0  0
 14 13  1  0     0  0
  1 14  1  0     0  0
 15 16  1  0     0  0
M  END
> <ID>
CHEBI:15334

> <NAME>
N(alpha)-methyl-L-tryptophan

> <DEFINITION>
A N-methyl-L-α-amino acid  that is the Nα-methyl derivative of L-tryptophan.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6166; CHEBI:13058; CHEBI:21207

> <SYNONYM>
N-methyl-L-tryptophan; L-Abrine; Abrine

> <IUPAC_NAME>
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

> <FORMULA>
C12H14N2O2; C12H14N2O2

> <MASS>
218.256

> <MONOISOTOPIC_MASS>
218.10553

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

> <INCHIKEY>
CZCIKBSVHDNIDH-NSHDSACASA-N

> <CAS_REGISTRY_NUMBER>
526-31-8

> <CHEMIDPLUS>
526-31-8

> <KEGG_COMPOUND_ACCESSION>
C02983

> <KNAPSACK_ACCESSION>
C00001331

> <PDBECHEM_ACCESSION>
E9M

$$$$