12069806
  CDK     1106201352

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.9508   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8087    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0 
  2 20  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4 19  2  0  0  0  0 
  5 21  2  0  0  0  0 
  6 23  1  0  0  0  0 
  7 23  2  0  0  0  0 
 12  8  1  1  0  0  0 
  8 15  1  0  0  0  0 
 13  9  1  6  0  0  0 
  9 19  1  0  0  0  0 
 14 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 11 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 21  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:163249

> <NAME>
Glu-Ser-Val

> <STAR>
2

> <IUPAC_NAME>
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <FORMULA>
C13H23N3O7

> <MASS>
333.341

> <MONOISOTOPIC_MASS>
333.15360

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H23N3O7/c1-6(2)10(13(22)23)16-12(21)8(5-17)15-11(20)7(14)3-4-9(18)19/h6-8,10,17H,3-5,14H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7-,8-,10-/m0/s1

> <INCHIKEY>
DMYACXMQUABZIQ-NRPADANISA-N

$$$$