Marvin  04261115412D          

 10  9  0  0  1  0            999 V2000
   11.9256   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111   -6.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4967   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6400   -6.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256   -4.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111   -6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822   -6.0407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -5.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698   -6.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1947   -6.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <ID>
CHEBI:41721

> <NAME>
L-cysteine-S-dioxide

> <DEFINITION>
A cysteine derivative consiting of L-cysteine carrying two S-oxy-substituents.

> <STAR>
3

> <SYNONYM>
L-cysteine-S,S-dioxide; cysteine-S-dioxide; cysteine-S,S-dioxide; 2-amino-3-sulfino-propionic acid

> <IUPAC_NAME>
3-(dioxido-lambda(6)-sulfanyl)-L-alanine

> <FORMULA>
C3H7NO4S

> <MASS>
153.15700

> <MONOISOTOPIC_MASS>
153.00958

> <CHARGE>
0

> <SMILES>
[H]S(=O)(=O)C[C@H](N)C(O)=O

> <INCHI>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHIKEY>
WVMUCBHSEHBMKA-REOHCLBHSA-N

> <REAXYS_REGISTRY_NUMBER>
1706746

> <PDBECHEM_ACCESSION>
CSD

$$$$