Marvin  04301311572D          

 31 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
   10.6376   -7.8724    0.0000 O   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
   11.3520   -9.1099    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
   10.6376  -10.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -9.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0665   -7.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810   -9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0665   -8.6973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4954   -8.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810   -9.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810   -7.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4954   -7.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810   -6.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2100   -9.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9244   -8.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2100   -9.1098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9244   -7.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6389   -9.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9244  -10.3473    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
  9 11  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 20 10  1  1  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 28 21  1  6  0  0  0
 26 31  1  0  0  0  0
M  END
> <ID>
CHEBI:73409

> <NAME>
Asn-Leu-Leu-Ser

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

> <STAR>
3

> <SYNONYM>
NLLS; N-L-L-S; L-Asn-L-Leu-L-Leu-L-Ser

> <IUPAC_NAME>
L-asparaginyl-L-leucyl-L-leucyl-L-serine

> <FORMULA>
C19H35N5O7

> <MASS>
445.51050

> <MONOISOTOPIC_MASS>
445.25365

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C19H35N5O7/c1-9(2)5-12(22-16(27)11(20)7-15(21)26)17(28)23-13(6-10(3)4)18(29)24-14(8-25)19(30)31/h9-14,25H,5-8,20H2,1-4H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)/t11-,12-,13-,14-/m0/s1

> <INCHIKEY>
LWXJVHTUEDHDLG-XUXIUFHCSA-N

$$$$