KEGG   DRUG: D06329Help
Entry
D06329                      Drug                                   

Name
Xamoterol fumarate (USAN)
Formula
(C16H25N3O5)2. C4H4O4
Exact mass
794.3698
Mol weight
794.8458
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Stimulant [cardiac]
Remark
ATC code: 
Drug group: 
Target
beta1-adrenergic receptor partial agonist [HSA:153] [KO:K04141]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04970  Salivary secretion  
 
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CX Other cardiac stimulants
     C01CX07 Xamoterol
      D06329  Xamoterol fumarate (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    beta1-adrenergic receptor
     Xamoterol
      D06329  Xamoterol fumarate (USAN)
BRITE hierarchy
Other DBs
CAS: 
90730-93-1
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        56
            1   C1b C    15.7393   -8.7103
            2   N1b N    16.9582   -8.0073
            3   C5a C    18.1711   -8.6986
            4   N1y N    19.3898   -8.0014
            5   C1x C    20.6027   -8.6986
            6   C1x C    19.3898   -6.5951
            7   C1x C    21.8214   -8.0014
            8   C1x C    20.6027   -5.8862
            9   O2x O    21.8214   -6.5951
            10  O5a O    18.1722  -10.0864
            11  C1b C    14.4913   -7.9897
            12  N1b N    13.3009   -8.6769
            13  C1b C    12.1044   -7.9858
            14  C1c C    10.9106   -8.6749
            15  C1b C     9.7159   -7.9849
            16  O1a O    10.9103  -10.0862
            17  O2a O     8.5212   -8.6744
            18  C8y C     7.3268   -7.9846
            19  C8x C     7.3269   -6.5732
            20  C8x C     6.1100   -5.8704
            21  C8y C     4.8928   -6.5730
            22  C8x C     4.8926   -7.9844
            23  C8x C     6.1097   -8.6872
            24  O1a O     3.6763   -5.8705
            25  C6a C    25.6675   -6.9992
            26  C2b C    26.8786   -7.7012
            27  O6a O    24.4565   -7.7012
            28  O6a O    25.6675   -5.6011
            29  C2b C    28.0953   -6.9992
            30  C6a C    29.3063   -7.7012
            31  O6a O    30.5173   -6.9992
            32  O6a O    29.3063   -9.0993
            33  C1b C    15.7393   -8.7103
            34  N1b N    16.9582   -8.0073
            35  C5a C    18.1711   -8.6986
            36  N1y N    19.3898   -8.0014
            37  C1x C    20.6027   -8.6986
            38  C1x C    21.8214   -8.0014
            39  O2x O    21.8214   -6.5951
            40  C1x C    20.6027   -5.8862
            41  C1x C    19.3898   -6.5951
            42  O5a O    18.1722  -10.0864
            43  C1b C    14.4913   -7.9897
            44  N1b N    13.3009   -8.6769
            45  C1b C    12.1044   -7.9858
            46  C1c C    10.9106   -8.6749
            47  C1b C     9.7159   -7.9849
            48  O2a O     8.5212   -8.6744
            49  C8y C     7.3268   -7.9846
            50  C8x C     7.3269   -6.5732
            51  C8x C     6.1100   -5.8704
            52  C8y C     4.8928   -6.5730
            53  C8x C     4.8926   -7.9844
            54  C8x C     6.1097   -8.6872
            55  O1a O     3.6763   -5.8705
            56  O1a O    10.9103  -10.0862
BOND        57
            1    25  26 1
            2    25  27 1
            3    25  28 2
            4    26  29 2
            5    29  30 1
            6    30  31 1
            7    30  32 2
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    4   6 1
            13    5   7 1
            14    6   8 1
            15    7   9 1
            16    8   9 1
            17    3  10 2
            18    1  11 1
            19   11  12 1
            20   12  13 1
            21   13  14 1
            22   14  15 1
            23   14  16 1
            24   15  17 1
            25   17  18 1
            26   18  19 2
            27   19  20 1
            28   20  21 2
            29   21  22 1
            30   22  23 2
            31   18  23 1
            32   21  24 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  41 1
            38   37  38 1
            39   41  40 1
            40   38  39 1
            41   40  39 1
            42   35  42 2
            43   33  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   46  56 1
            49   47  48 1
            50   48  49 1
            51   49  50 2
            52   50  51 1
            53   51  52 2
            54   52  53 1
            55   53  54 2
            56   49  54 1
            57   52  55 1
BRACKET     1     2.1000  -10.6400    2.1000   -4.7600
            1    22.5400   -4.7600   22.5400  -10.6400
            1  2
 ORIGINAL  1    1   2   3   4   5   7   9   8   6  10  11  12  13  14  15  17
            1   18  19  20  21  22  23  24  16
 REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56

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