Ketcher 07211711022D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
    9.3380  -11.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679  -11.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328  -10.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7977  -11.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6628  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -9.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679  -12.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9462  -12.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164  -12.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7977  -12.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5288  -11.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3930  -10.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931   -9.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   -9.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6629   -9.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702  -11.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   -9.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1341   -9.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931   -8.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  6  5  1  6     0  0
  2  7  1  1     0  0
  3  8  1  6     0  0
  8  9  2  0     0  0
  8 10  1  0     0  0
  5 11  2  0     0  0
  6 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
  6 16  1  0     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 18 19  1  0     0  0
 14 20  1  1     0  0
M  END
> <ID>
CHEBI:134653

> <NAME>
isotabtoxin

> <DEFINITION>
A dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-δ-lactam) with the amino group of L-threonine.

> <STAR>
3

> <SYNONYM>
delta-Tabtoxin; delta-tabtoxin

> <IUPAC_NAME>
N-[(2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carbonyl]-L-threonine

> <FORMULA>
C11H19N3O6

> <MASS>
289.286

> <MONOISOTOPIC_MASS>
289.12739

> <CHARGE>
0

> <SMILES>
C[C@H]([C@H](NC([C@H]1NC([C@](CC1)(CN)O)=O)=O)C(=O)O)O

> <INCHI>
InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1

> <INCHIKEY>
ZVGWGRIWDBHNIQ-WDOVLDDZSA-N

> <REAXYS_REGISTRY_NUMBER>
6431870

> <KEGG_COMPOUND_ACCESSION>
C20919

> <PUBMED_CITATION>
120492; 22069758

$$$$