KEGG   DRUG: Drotaverine hydrochlorideHelp
Entry
D07879                      Drug                                   

Name
Drotaverine hydrochloride;
Taverin (TN)
Formula
C24H31NO4. HCl
Exact mass
433.202
Mol weight
433.9682
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: A03AD02
Chemical structure group: DG00044
Efficacy
Antispasmodic, Phosphodiesterase IV inhibitor
Comment
Papaverine derivative
Target
PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
  Pathway
hsa04024  cAMP signaling pathway
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A03 DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
   A03A DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
    A03AD Papaverine and derivatives
     A03AD02 Drotaverine
      D07879  Drotaverine hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Phosphodiesterase
    PDE4
     D07879  Drotaverine hydrochloride
BRITE hierarchy
Other DBs
CAS: 985-12-6
PubChem: 96024575
LigandBox: D07879
LinkDB All DBs
KCF data Show

ATOM        30
            1   X   Cl   21.4048  -14.6899
            2   C8y C    13.0900  -14.2100
            3   C8y C    13.0900  -15.6100
            4   C2y C    14.3500  -16.3100
            5   N1x N    15.5400  -15.6100
            6   C1x C    15.5400  -14.2100
            7   C1x C    14.3500  -13.5100
            8   C8x C    11.9000  -13.5100
            9   C8y C    10.7100  -14.2100
            10  C8y C    10.7100  -15.6100
            11  C8x C    11.9000  -16.3100
            12  O2a O     9.4500  -13.4400
            13  C1b C     8.2600  -14.1400
            14  O2a O     9.4500  -16.3100
            15  C1b C     8.2600  -15.6100
            16  C2b C    14.3500  -17.7100
            17  C8y C    15.5400  -18.4100
            18  C8x C    15.5400  -19.8100
            19  C8x C    16.7300  -20.5100
            20  C8y C    17.9900  -19.8100
            21  C8y C    17.9900  -18.4100
            22  C8x C    16.7300  -17.7100
            23  O2a O    19.1800  -17.7100
            24  C1b C    20.3700  -18.4100
            25  C1a C    21.5600  -17.7100
            26  O2a O    19.1800  -20.5100
            27  C1b C    20.3700  -19.8100
            28  C1a C    21.5600  -20.5100
            29  C1a C     7.0700  -16.3100
            30  C1a C     7.0000  -13.4400
BOND        31
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    9  12 1
            13   12  13 1
            14   10  14 1
            15   14  15 1
            16    4  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   20  26 1
            28   26  27 1
            29   27  28 1
            30   15  29 1
            31   13  30 1

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