145454711
  CDK     1106201351

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.7947   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9369    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6513    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0 
  2 17  2  0  0  0  0 
  3 18  1  0  0  0  0 
  4 18  2  0  0  0  0 
  5 21  2  0  0  0  0 
  6 23  2  0  0  0  0 
 12  7  1  6  0  0  0 
  7 17  1  0  0  0  0 
 14  8  1  6  0  0  0 
  8 21  1  0  0  0  0 
 22  9  1  1  0  0  0 
 10 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 16  1  6  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 23  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:161279

> <NAME>
Cys-Gln-Ile

> <STAR>
2

> <IUPAC_NAME>
(2S,3S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

> <FORMULA>
C14H26N4O5S

> <MASS>
362.450

> <MONOISOTOPIC_MASS>
362.16239

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H26N4O5S/c1-3-7(2)11(14(22)23)18-13(21)9(4-5-10(16)19)17-12(20)8(15)6-24/h7-9,11,24H,3-6,15H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)(H,22,23)/t7-,8-,9-,11-/m0/s1

> <INCHIKEY>
RFHGRMMADHHQSA-KBIXCLLPSA-N

$$$$