Mrv0541 09191416432D          

 19 20  0  0  0  0            999 V2000
    0.7647   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.1072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6227   -1.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -1.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    1.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <ID>
CHEBI:64988

> <NAME>
L-Cys(IAN)

> <DEFINITION>
An S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine.

> <STAR>
3

> <SYNONYM>
indole-3-acetonitrile-cysteine conjugate; IAN-cysteine conjugate; Cys(IAN)

> <IUPAC_NAME>
S-[cyano(1H-indol-3-yl)methyl]-L-cysteine

> <FORMULA>
C13H13N3O2S

> <MASS>
275.32600

> <MONOISOTOPIC_MASS>
275.07285

> <CHARGE>
0

> <SMILES>
N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O

> <INCHI>
InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1

> <INCHIKEY>
XNBDZHNCVGUXMR-NUHJPDEHSA-N

> <REAXYS_REGISTRY_NUMBER>
24684542

> <METACYC_ACCESSION>
CPD-12636

> <PUBMED_CITATION>
19567706

$$$$