10065221
  CDK     1106201350

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.9509   -2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.6995    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
  1 15  2  0  0  0  0 
  2 18  2  0  0  0  0 
  3 22  1  0  0  0  0 
  4 22  2  0  0  0  0 
 11  5  1  6  0  0  0 
  5 15  1  0  0  0  0 
 13  6  1  1  0  0  0 
  7 18  1  0  0  0  0 
  7 21  1  0  0  0  0 
  8 20  1  0  0  0  0 
  8 23  2  0  0  0  0 
  9 23  1  0  0  0  0 
 10 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 18  1  0  0  0  0 
 12 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:159449

> <NAME>
Arg-Val-Gly

> <STAR>
2

> <IUPAC_NAME>
2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetic acid

> <FORMULA>
C13H26N6O4

> <MASS>
330.389

> <MONOISOTOPIC_MASS>
330.20155

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H26N6O4/c1-7(2)10(12(23)18-6-9(20)21)19-11(22)8(14)4-3-5-17-13(15)16/h7-8,10H,3-6,14H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)(H4,15,16,17)/t8-,10-/m0/s1

> <INCHIKEY>
VYZBPPBKFCHCIS-WPRPVWTQSA-N

$$$$