Marvin  05151311342D          

 18 18  0  0  1  0            999 V2000
    8.2158   -8.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158   -9.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -8.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9303   -8.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -8.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -7.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2158   -6.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -6.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455  -10.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   -9.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   -8.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -9.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6650   -9.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525  -10.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -8.4439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1129   -9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   -7.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737   -8.4439    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
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16 10  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 13  1  0  0  0  0
 15  4  1  6  0  0  0
M  END
> <ID>
CHEBI:73663

> <NAME>
Thr-His

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

> <STAR>
3

> <SYNONYM>
TH; T-H; L-Thr-L-His

> <IUPAC_NAME>
L-threonyl-L-histidine

> <FORMULA>
C10H16N4O4

> <MASS>
256.25840

> <MONOISOTOPIC_MASS>
256.11716

> <CHARGE>
0

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O

> <INCHI>
InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1

> <INCHIKEY>
WXVIGTAUZBUDPZ-DTLFHODZSA-N

> <REAXYS_REGISTRY_NUMBER>
8704532

$$$$