Marvin  05151315032D          

 24 25  0  0  1  0            999 V2000
   15.7288   -8.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2137   -8.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7287   -9.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9441   -9.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9441   -8.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2298   -7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2296   -9.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -8.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4937   -5.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0456   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8527   -6.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7907   -7.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3427   -7.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   -7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299   -7.1126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5101   -6.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5388   -5.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8190   -5.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299   -5.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299   -4.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9497   -5.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2295  -10.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8007   -9.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
  1 15  1  0  0  0  0
  6 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
M  END
> <ID>
CHEBI:73670

> <NAME>
cysteine tryptophylquinone

> <DEFINITION>
An L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group.

> <STAR>
3

> <SYNONYM>
CTQ

> <IUPAC_NAME>
S-{3-[(2S)-2-amino-2-carboxyethyl]-6,7-dioxo-6,7-dihydro-1H-indol-4-yl}-L-cysteine

> <FORMULA>
C14H15N3O6S

> <MASS>
353.35000

> <MONOISOTOPIC_MASS>
353.06816

> <CHARGE>
0

> <SMILES>
N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(O)=O)c12)C(O)=O

> <INCHI>
InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1

> <INCHIKEY>
XSFUAHVXCRYKEI-BQBZGAKWSA-N

> <METACYC_ACCESSION>
CPD-12470

> <PUBMED_CITATION>
11717396; 12427036; 12974623

$$$$