Marvin  05171313592D          

 21 22  0  0  1  0            999 V2000
    8.1373   -9.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373  -10.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229   -9.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8517   -9.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -9.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229   -8.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -9.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -8.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662   -9.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9951   -9.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5662  -10.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -8.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -7.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -8.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -7.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -7.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -6.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -6.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807  -11.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  9  4  1  6  0  0  0
 11  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
  6 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <ID>
CHEBI:73694

> <NAME>
Trp-Ser

> <DEFINITION>
A dipeptide formed from L-tryptophan and L-serine residues.

> <STAR>
3

> <SYNONYM>
WS; W-S; tryptophylserine; L-Trp-L-Ser

> <IUPAC_NAME>
L-tryptophyl-L-serine

> <FORMULA>
C14H17N3O4

> <MASS>
291.30250

> <MONOISOTOPIC_MASS>
291.12191

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O

> <INCHI>
InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12-/m0/s1

> <INCHIKEY>
MYVYPSWUSKCCHG-JQWIXIFHSA-N

> <REAXYS_REGISTRY_NUMBER>
7223046

$$$$