145458001
  CDK     1106201352

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.9508   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8087   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5232    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3798   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0 
 19  2  1  1  0  0  0 
  3 18  2  0  0  0  0 
  4 20  2  0  0  0  0 
  5 23  1  0  0  0  0 
  6 23  2  0  0  0  0 
 13  7  1  1  0  0  0 
  7 18  1  0  0  0  0 
 15  8  1  6  0  0  0 
  8 20  1  0  0  0  0 
 17  9  1  6  0  0  0 
 10 22  1  0  0  0  0 
 10 25  2  0  0  0  0 
 11 25  1  0  0  0  0 
 12 25  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 23  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 18  1  0  0  0  0 
 15 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 19 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:163769

> <NAME>
Thr-Cys-Arg

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

> <FORMULA>
C13H26N6O5S

> <MASS>
378.450

> <MONOISOTOPIC_MASS>
378.16854

> <CHARGE>
0

> <SMILES>
SC[C@H](NC(=O)[C@@H](N)[C@H](O)C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

> <INCHI>
InChI=1S/C13H26N6O5S/c1-6(20)9(14)11(22)19-8(5-25)10(21)18-7(12(23)24)3-2-4-17-13(15)16/h6-9,20,25H,2-5,14H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t6-,7+,8+,9+/m1/s1

> <INCHIKEY>
NRUPKQSXTJNQGD-XGEHTFHBSA-N

$$$$