145457044
  CDK     1106201351

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.3644   -0.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867   -1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    0.7010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6348    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0721    0.7432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6852    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1998   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0 
  1 25  1  0  0  0  0 
  2 15  2  0  0  0  0 
  3 16  2  0  0  0  0 
  4 23  1  0  0  0  0 
  5 23  2  0  0  0  0 
  6 24  1  0  0  0  0 
  7 24  2  0  0  0  0 
  8 11  1  0  0  0  0 
  8 14  1  0  0  0  0 
  8 16  1  0  0  0  0 
  9 15  1  0  0  0  0 
 18  9  1  6  0  0  0 
 17 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 11 15  1  1  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:161017

> <NAME>
Met-Pro-Glu

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

> <FORMULA>
C15H25N3O6S

> <MASS>
375.440

> <MONOISOTOPIC_MASS>
375.14641

> <CHARGE>
0

> <SMILES>
S(CC[C@H](N)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C

> <INCHI>
InChI=1S/C15H25N3O6S/c1-25-8-6-9(16)14(22)18-7-2-3-11(18)13(21)17-10(15(23)24)4-5-12(19)20/h9-11H,2-8,16H2,1H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,11-/m0/s1

> <INCHIKEY>
BQHLZUMZOXUWNU-DCAQKATOSA-N

$$$$