73669525
  CDK     1106201350

 25 24  0  0  0  0  0  0  0  0999 V2000
    5.9369   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9369   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0 
  2 17  2  0  0  0  0 
  3 24  1  0  0  0  0 
  4 24  2  0  0  0  0 
  9  5  1  6  0  0  0 
  5 17  1  0  0  0  0 
 14  6  1  1  0  0  0 
  6 15  1  0  0  0  0 
 11  7  1  1  0  0  0 
  8 25  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 19  1  0  0  0  0 
 10 20  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 24  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:159649

> <NAME>
Leu-Val-Lys

> <STAR>
2

> <IUPAC_NAME>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

> <FORMULA>
C17H34N4O4

> <MASS>
358.483

> <MONOISOTOPIC_MASS>
358.25801

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C17H34N4O4/c1-10(2)9-12(19)15(22)21-14(11(3)4)16(23)20-13(17(24)25)7-5-6-8-18/h10-14H,5-9,18-19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-/m0/s1

> <INCHIKEY>
YQFZRHYZLARWDY-IHRRRGAJSA-N

$$$$