Ketcher 08091816152D 1   1.00000     0.00000     0

 15 15  0     1  0            999 V2000
   22.7822  -13.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6481  -13.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6481  -12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5141  -13.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0502  -13.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0502  -14.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1840  -13.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2706  -13.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6015  -12.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1015  -12.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0796  -12.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9161  -13.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7822  -14.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6483  -15.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9161  -15.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  6     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  2  4  1  0     0  0
  5  7  1  0     0  0
  7  8  1  1     0  0
  7 11  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 12  5  1  0     0  0
  1 13  1  0     0  0
 13 14  1  6     0  0
 13 15  1  0     0  0
M  END
> <ID>
CHEBI:141395

> <NAME>
Pro-Thr

> <DEFINITION>
A dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine.

> <STAR>
3

> <SYNONYM>
PT dipeptide; PT; prolylthreonine; proline threonine dipeptide; P-T dipeptide; P-T; L-Pro-L-Thr; (2S,3R)-3-hydroxy-2-{[(2S)-pyrrolidin-2-ylcarbonyl]amino}butanoic acid

> <IUPAC_NAME>
L-prolyl-L-threonine

> <FORMULA>
C9H16N2O4

> <MASS>
216.235

> <MONOISOTOPIC_MASS>
216.11101

> <CHARGE>
0

> <SMILES>
[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)[C@H](O)C

> <INCHI>
InChI=1S/C9H16N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h5-7,10,12H,2-4H2,1H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1

> <INCHIKEY>
GVUVRRPYYDHHGK-VQVTYTSYSA-N

> <REAXYS_REGISTRY_NUMBER>
5869918

> <PUBMED_CITATION>
18314195

$$$$