KEGG   DRUG: D01003Help
Entry
D01003                      Drug                                   

Name
Hexocyclium metilsulfate (INN);
Hexocyclium methyl sulfate;
Tral (TN)
Formula
C20H33N2O. CH3SO4
Exact mass
428.2345
Mol weight
428.5859
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
antimuscarinic
Remark
ATC code: 
Drug group: 
Target
muscarinic cholinergic receptor antagonist [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
hsa04970  Salivary secretion
hsa04971  Gastric acid secretion  
 
Interaction
Drug interaction
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
    A03AB Synthetic anticholinergics, quaternary ammonium compounds
     A03AB10 Hexocyclium
      D01003  Hexocyclium metilsulfate (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    muscarinic cholinergic receptor
     Hexocyclium
      D01003  Hexocyclium metilsulfate (INN)
BRITE hierarchy
Other DBs
CAS: 
115-63-9
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        29
            1   C8x C    25.6900  -22.3300
            2   C8x C    26.8800  -21.6300
            3   C8x C    26.8800  -20.2300
            4   C8x C    25.6900  -19.5300
            5   C8y C    24.5000  -20.2300
            6   C8x C    24.5000  -21.5600
            7   C1x C    24.5700  -17.4300
            8   C1y C    23.3100  -18.1300
            9   C1d C    23.3100  -19.4600
            10  C1x C    24.5700  -16.0300
            11  C1x C    23.3800  -15.3300
            12  C1x C    22.1900  -16.0300
            13  C1x C    22.1200  -17.3600
            14  C1b C    22.1200  -20.1600
            15  N1y N    20.9300  -19.4600
            16  C1x C    20.9300  -18.0600
            17  C1x C    19.7400  -17.3600
            18  N2y N    18.5500  -18.0600 #+
            19  C1x C    18.4800  -19.3900
            20  C1x C    19.6700  -20.0900
            21  O1a O    24.5224  -18.7600
            22  C1a C    17.3376  -17.3600
            23  C1a C    17.3376  -18.7600
            24  S4a S    30.5900  -20.5800
            25  O2a O    29.3300  -20.5800
            26  O1d O    30.5900  -21.9800
            27  O1d O    30.5900  -19.1100
            28  O1d O    31.9900  -20.5800 #-
            29  C1a C    28.6300  -19.3900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23    9  21 1
            24   18  22 1
            25   18  23 1
            26   24  25 1
            27   24  26 2
            28   24  27 2
            29   24  28 1
            30   25  29 1

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