145455163
  CDK     1106201351

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.9508   -2.5245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3798   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0 
  1 25  1  0  0  0  0 
 19  2  1  6  0  0  0 
  3 16  2  0  0  0  0 
  4 18  2  0  0  0  0 
  5 23  1  0  0  0  0 
  6 23  2  0  0  0  0 
  7 24  2  0  0  0  0 
 12  8  1  6  0  0  0 
  8 18  1  0  0  0  0 
 14  9  1  6  0  0  0 
  9 16  1  0  0  0  0 
 15 10  1  1  0  0  0 
 11 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 19  1  0  0  0  0 
 14 23  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 17 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:162368

> <NAME>
Gln-Met-Thr

> <STAR>
2

> <IUPAC_NAME>
(2S,3R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulanylbutanoyl]amino]-3-hydroxybutanoic acid

> <FORMULA>
C14H26N4O6S

> <MASS>
378.440

> <MONOISOTOPIC_MASS>
378.15731

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H26N4O6S/c1-7(19)11(14(23)24)18-13(22)9(5-6-25-2)17-12(21)8(15)3-4-10(16)20/h7-9,11,19H,3-6,15H2,1-2H3,(H2,16,20)(H,17,21)(H,18,22)(H,23,24)/t7-,8+,9+,11+/m1/s1

> <INCHIKEY>
ROHVCXBMIAAASL-HJGDQZAQSA-N

$$$$