Marvin  05201312282D          

 30 30  0  0  1  0            999 V2000
    8.4941   -9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -9.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -8.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2086   -8.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -9.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -9.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6376   -7.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -9.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -7.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058   -7.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3913   -7.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1058   -8.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8202   -7.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -6.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4981   -6.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2491   -7.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5347   -7.9492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9637   -7.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2490   -6.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5348   -8.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -9.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521   -9.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376  -10.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -9.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376  -11.1724    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
  9  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  6  0  0  0
  8 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  1  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 15  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 22 17  1  6  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <ID>
CHEBI:73407

> <NAME>
Asn-Asn-Pro-Ser

> <DEFINITION>
A tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
NNPS; N-N-P-S; L-Asn-L-Asn-L-Pro-L-Ser

> <IUPAC_NAME>
L-asparaginyl-L-asparaginyl-L-prolyl-L-serine

> <FORMULA>
C16H26N6O8

> <MASS>
430.41300

> <MONOISOTOPIC_MASS>
430.18121

> <CHARGE>
0

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O

> <INCHI>
InChI=1S/C16H26N6O8/c17-7(4-11(18)24)13(26)20-8(5-12(19)25)15(28)22-3-1-2-10(22)14(27)21-9(6-23)16(29)30/h7-10,23H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,26)(H,21,27)(H,29,30)/t7-,8-,9-,10-/m0/s1

> <INCHIKEY>
ABMMIOIRQJNRHG-XKNYDFJKSA-N

$$$$