Mrv0541 03161511372D          

 18 19  0  0  0  0            999 V2000
    4.1378   -1.0920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    1.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 18  2  0  0  0  0
M  END
> <ID>
CHEBI:84344

> <NAME>
7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one

> <DEFINITION>
A member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively.

> <STAR>
3

> <IUPAC_NAME>
3-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-7-yl)alanine

> <FORMULA>
C11H12N2O4S

> <MASS>
268.28900

> <MONOISOTOPIC_MASS>
268.05178

> <CHARGE>
0

> <SMILES>
NC(Cc1cc(O)c2NC(=O)CSc2c1)C(O)=O

> <INCHI>
InChI=1S/C11H12N2O4S/c12-6(11(16)17)1-5-2-7(14)10-8(3-5)18-4-9(15)13-10/h2-3,6,14H,1,4,12H2,(H,13,15)(H,16,17)

> <INCHIKEY>
IRQPIGVFKBQNEM-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1626927

> <PUBMED_CITATION>
18435615

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