Marvin  05091316042D          

 26 25  0  0  1  0            999 V2000
    5.9071   -7.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -8.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -7.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6215   -7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -7.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -6.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -7.7371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7649   -7.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939   -7.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939   -8.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -7.3246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9082   -7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -6.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -8.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -8.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -6.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939   -5.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083   -4.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939   -6.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -4.8496    0.0000 N   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
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 14 10  1  1  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 25 23  1  0  0  0  0
 24 23  2  0  0  0  0
 26 23  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <ID>
CHEBI:73561

> <NAME>
Leu-Asp-Gln

> <DEFINITION>
A tripeptide composed of L-leucine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
LDQ; L-Leu-L-Asp-L-Gln; L-D-Q

> <IUPAC_NAME>
L-leucyl-L-alpha-aspartyl-L-glutamine

> <FORMULA>
C15H26N4O7

> <MASS>
374.38950

> <MONOISOTOPIC_MASS>
374.18015

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C15H26N4O7/c1-7(2)5-8(16)13(23)19-10(6-12(21)22)14(24)18-9(15(25)26)3-4-11(17)20/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,24)(H,19,23)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1

> <INCHIKEY>
PJYSOYLLTJKZHC-GUBZILKMSA-N

$$$$