KEGG   DRUG: D04860Help
Entry
D04860                      Drug                                   

Name
Maropitant citrate (USAN)
Formula
C32H40N2O. C6H8O7. H2O
Exact mass
678.3516
Mol weight
678.8116
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Anti-emetic
Target
tachykinin receptor 1 / neurokinin-1 antagonist [HSA:6869] [KO:K04222]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Tachykinin / neurokinin
    tachykinin receptor 1 / neurokinin-1 receptor [HSA:6869] [KO:K04222]
     Maropitant
      D04860  Maropitant citrate (USAN)
BRITE hierarchy
Other DBs
CAS: 
359875-09-5
PubChem: 
LigandBox: 
KCF data Show

ATOM        49
            1   C1d C    26.9394  -16.0635
            2   C1b C    25.7472  -16.7490
            3   C1b C    28.1318  -16.7430
            4   C6a C    27.6192  -14.8653
            5   O1a O    26.2424  -14.8653
            6   C6a C    24.5606  -16.0693
            7   C6a C    28.1202  -18.1198
            8   O6a O    26.9221  -13.6674
            9   O6a O    29.0016  -14.8653
            10  O6a O    23.3682  -16.7605
            11  O6a O    24.5467  -14.6927
            12  O6a O    29.3126  -18.8110
            13  O6a O    26.9221  -18.8051
            14  O0  O    27.1003  -20.8744
            15  C1y C    16.6815  -16.9953
            16  C1c C    16.6815  -18.4073
            17  C8y C    15.4814  -19.1133
            18  C8y C    17.9523  -19.1133
            19  C8x C    15.4814  -20.5252
            20  C8x C    17.9523  -20.5252
            21  C8x C    14.2812  -18.4073
            22  C8x C    13.0104  -19.1133
            23  C8x C    13.0104  -20.5252
            24  C8x C    14.2812  -21.2312
            25  C8x C    19.1525  -21.2312
            26  C8x C    20.3527  -20.5252
            27  C8x C    20.3527  -19.1133
            28  C8x C    19.1525  -18.4073
            29  N1y N    18.1641  -16.2181
            30  C1x C    18.1641  -14.8773
            31  C1x C    19.7173  -16.9953
            32  C1y C    17.4581  -15.1597
            33  C1x C    17.4581  -14.1713
            34  C1x C    19.0113  -15.8657
            35  C1y C    16.0462  -16.0069
            36  N1b N    15.0478  -15.0086
            37  C1b C    13.6358  -15.0086
            38  C8y C    12.9367  -13.7976
            39  C8y C    13.6346  -12.5892
            40  C8x C    12.9287  -11.3663
            41  C8x C    11.5168  -11.3661
            42  C8y C    10.8188  -12.5745
            43  C8x C    11.5247  -13.7974
            44  O2a O    15.0575  -12.5892
            45  C1a C    15.7510  -11.3880
            46  C1d C     9.4101  -12.5742
            47  C1a C     8.0031  -12.5742
            48  C1a C     9.4101  -11.1999
            49  C1a C     9.4101  -14.0138
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   15  16 1 #Up
            14   16  17 1
            15   16  18 1
            16   17  19 1
            17   18  20 1
            18   17  21 2
            19   21  22 1
            20   22  23 2
            21   23  24 1
            22   19  24 2
            23   20  25 2
            24   25  26 1
            25   26  27 2
            26   27  28 1
            27   18  28 2
            28   15  29 1
            29   29  30 1
            30   29  31 1
            31   35  32 1
            32   30  33 1
            33   31  34 1
            34   32  33 1
            35   32  34 1
            36   15  35 1
            37   35  36 1 #Up
            38   36  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1
            46   39  44 1
            47   44  45 1
            48   42  46 1
            49   46  47 1
            50   46  48 1
            51   46  49 1

» Japanese version   » Back

DBGET integrated database retrieval system