Marvin  08011116002D          

 29 29  0  0  1  0            999 V2000
   16.3204   -1.4311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3204   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6059   -1.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8915   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8915   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1770   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1770   -0.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6779   -2.5110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6779   -1.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1930   -1.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8915    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8915    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6059    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6059    2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3204    1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4790    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680   -1.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0349   -2.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6059   -2.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0349   -1.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0349   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4638   -1.0186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1783   -1.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0514   -0.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8763   -0.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7494   -1.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 25  2  0  0  0  0
 23 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <ID>
CHEBI:62665

> <NAME>
SQ 26,992

> <DEFINITION>
A 1,3-thiazole that is obtained via biohydrolysis of the β-lactam ring of aztreonam.

> <STAR>
3

> <SYNONYM>
SQ 26992

> <IUPAC_NAME>
(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid

> <FORMULA>
C13H19N5O9S2

> <MASS>
453.44800

> <MONOISOTOPIC_MASS>
453.06242

> <CHARGE>
0

> <SMILES>
C[C@H](NS(O)(=O)=O)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C(O)=O

> <INCHI>
InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1

> <INCHIKEY>
IBLNMEMSULYOOK-VEHQQRBSSA-N

> <CAS_REGISTRY_NUMBER>
87500-74-1

> <REAXYS_REGISTRY_NUMBER>
6165935

> <CHEMIDPLUS>
87500-74-1

> <PUBMED_CITATION>
1991925

$$$$