Mrv0541 08141414512D          

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0963   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.7525    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0964   -1.3098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.4849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 10  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  4  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  2  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  3   7   1  18   1  19  -1
M  END
> <ID>
CHEBI:57580

> <NAME>
diphthamide zwitterion

> <DEFINITION>
A zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group.

> <STAR>
3

> <IUPAC_NAME>
(2S)-3-{2-[(3S)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-4-yl}-2-azaniumylpropanoate

> <FORMULA>
C13H24N5O3

> <MASS>
298.36080

> <MONOISOTOPIC_MASS>
298.18737

> <CHARGE>
1

> <SMILES>
C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O

> <INCHI>
InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1

> <INCHIKEY>
FOOBQHKMWYGHCE-UWVGGRQHSA-O

> <WIKIPEDIA_ACCESSION>
Diphthamide

$$$$