Marvin  11051013332D          

 22 23  0  0  0  0            999 V2000
    4.9351   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -5.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0292   -4.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5664   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4441   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -4.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -6.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5664   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590   -5.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -4.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
 14  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 21  7  1  0  0  0  0
  9  8  1  0  0  0  0
 19  8  1  0  0  0  0
 12 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 18 11  2  0  0  0  0
 20 11  1  0  0  0  0
 17 11  1  0  0  0  0
 21 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <ID>
CHEBI:149226

> <NAME>
fenoterol

> <DEFINITION>
A member of the class  resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A ?2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction.

> <STAR>
3

> <SYNONYM>
phenoterol; 5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol; 3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol; 1-(p-hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane; 1-(3,5-dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane

> <IUPAC_NAME>
5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol

> <INN>
fenoterolum; fenoterol

> <FORMULA>
C17H21NO4

> <MASS>
303.35290

> <MONOISOTOPIC_MASS>
303.14706

> <CHARGE>
0

> <SMILES>
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1

> <INCHI>
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3

> <INCHIKEY>
LSLYOANBFKQKPT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13392-18-2

> <REAXYS_REGISTRY_NUMBER>
2157041

> <CHEMIDPLUS>
13392-18-2

> <DRUGBANK_ACCESSION>
DB01288

> <KEGG_DRUG_ACCESSION>
D04157

> <LINCS_ACCESSION>
LSM-1948

> <WIKIPEDIA_ACCESSION>
Fenoterol

> <PUBMED_CITATION>
17506540; 17845020; 19890360

$$$$