KEGG   DRUG: Avitriptan fumarateHelp
Entry
D03014                      Drug                                   

Name
Avitriptan fumarate (USAN)
Formula
C22H30N6O3S. C4H4O4
Exact mass
574.221
Mol weight
574.6492
Structure
Mol fileKCF fileDB search
Class
Analgesic
 DG01484  5-HT1B-receptor agonist
 DG01485  5-HT1D-receptor agonist
 DG01518  5-HT1B/1D-receptor agonist
 DG01943  Triptan
Efficacy
Antimigraine, Serotonin receptor agonist
Comment
Sumatriptan derivative
Target
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Interaction
Drug interaction
Structure map
map07048  Antimigraines
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1B
     D03014  Avitriptan fumarate (USAN)
    HTR1D
     D03014  Avitriptan fumarate (USAN)
BRITE hierarchy
Other DBs
CAS: 171171-42-9
PubChem: 17397170
ChEMBL: CHEMBL2105880
LigandBox: D03014
LinkDB All DBs
KCF data Show

ATOM        40
            1   C8y C    19.4270  -21.7955
            2   C8y C    19.4329  -23.2021
            3   C8y C    20.7636  -21.3637
            4   C8x C    18.2189  -21.0837
            5   N4x N    20.7693  -23.6282
            6   C8x C    18.2131  -23.8966
            7   C8x C    21.5865  -22.4901
            8   C8y C    16.9993  -21.7897
            9   C8x C    17.0050  -23.1962
            10  C1b C    15.7794  -21.0951
            11  S4a S    14.5713  -21.8014
            12  N1b N    13.3632  -21.1011
            13  O3c O    15.5635  -22.8052
            14  O3c O    13.5732  -22.8052
            15  C1a C    12.1491  -21.8071
            16  C1b C    20.7636  -19.9637
            17  C1b C    22.0017  -19.2488
            18  C1b C    22.0018  -17.8502
            19  N1y N    23.1979  -17.1595
            20  C1x C    24.3853  -17.8450
            21  C1x C    25.5977  -17.1450
            22  N1y N    25.5977  -15.7450
            23  C1x C    24.4103  -15.0595
            24  C1x C    23.1979  -15.7595
            25  C8y C    26.8245  -15.0365
            26  N5x N    28.0319  -15.7334
            27  C8x C    29.2442  -15.0333
            28  N5x N    29.2441  -13.6333
            29  C8x C    28.0368  -12.9364
            30  C8y C    26.8244  -13.6365
            31  O2a O    25.6071  -12.9337
            32  C1a C    24.3975  -13.6322
            33  O6a O    24.6639  -22.6583
            34  C6a C    25.8796  -21.9587
            35  C2b C    27.0951  -22.6512
            36  C2b C    28.3037  -21.9516
            37  C6a C    29.5194  -22.6440
            38  O6a O    30.7352  -21.9445
            39  O6a O    29.5123  -24.0506
            40  O6a O    25.8766  -20.5522
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2
            14   12  15 1
            15    5   7 1
            16    8   9 2
            17    3  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   30  31 1
            35   31  32 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   34  40 2

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