Marvin  05151311582D          

 20 20  0  0  1  0            999 V2000
    7.4679   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -6.9237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1823   -6.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -7.3362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -6.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6113   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113   -6.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -7.3362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3256   -7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679   -5.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -5.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257   -9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -9.8111    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
  6 12  1  1  0  0  0
  6 13  1  0  0  0  0
 14 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <ID>
CHEBI:73667

> <NAME>
Thr-Tyr

> <DEFINITION>
A dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage.

> <STAR>
3

> <SYNONYM>
TY; T-Y; L-Thr-L-Tyr

> <IUPAC_NAME>
L-threonyl-L-tyrosine

> <FORMULA>
C13H18N2O5

> <MASS>
282.29240

> <MONOISOTOPIC_MASS>
282.12157

> <CHARGE>
0

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

> <INCHI>
InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1

> <INCHIKEY>
WCRFXRIWBFRZBR-GGVZMXCHSA-N

$$$$