Marvin  03010609042D          

 14 14  0  0  1  0            999 V2000
    2.1738   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1738    0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.4241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    1.2259    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  1  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  5  8  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <ID>
CHEBI:17736

> <NAME>
S-(4-bromophenyl)-L-cysteine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8933; CHEBI:12734; CHEBI:22015

> <SYNONYM>
S-(4-Bromophenyl)-L-cysteine

> <IUPAC_NAME>
S-(4-bromophenyl)-L-cysteine; (2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid

> <FORMULA>
C9H10BrNO2S

> <MASS>
276.15124

> <MONOISOTOPIC_MASS>
274.96156

> <CHARGE>
0

> <SMILES>
N[C@@H](CSc1ccc(Br)cc1)C(O)=O

> <INCHI>
InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

> <INCHIKEY>
JULKRQGCYVMHSB-QMMMGPOBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3204780

> <KEGG_COMPOUND_ACCESSION>
C03900

$$$$