KEGG   DRUG: Benzilonium bromideHelp
Entry
D03088                      Drug                                   

Name
Benzilonium bromide (USAN/INN);
Benzilone bomide;
Portyn (TN)
Formula
C22H28NO3. Br
Exact mass
433.1253
Mol weight
434.3666
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: A03AB01
Efficacy
Antispasmodic, Muscarinic acetylcholine receptor antagonist
Comment
Quaternary ammonium compound
Target
  Pathway
hsa04020  Calcium signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
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
     A03AB01 Benzilone
      D03088  Benzilonium bromide (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D03088  Benzilonium bromide (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1050-48-2
PubChem: 17397243
ChEMBL: CHEMBL2106061
LigandBox: D03088
NIKKAJI: J243.951D
KCF data Show

ATOM        27
            1   C1d C    36.9829  -12.8572
            2   C7a C    35.8499  -13.4945
            3   O7a O    34.6460  -12.8572
            4   O6a O    35.8499  -14.9108
            5   C1y C    33.3713  -13.5654
            6   C1x C    32.2926  -12.7864
            7   C1x C    32.9706  -14.9312
            8   N2y N    31.1353  -13.5777 #+
            9   C1x C    31.6091  -14.8916
            10  C8y C    36.9829  -11.4409
            11  C8x C    38.2094  -10.7327
            12  C8x C    38.2094   -9.3164
            13  C8x C    36.9829   -8.6082
            14  C8x C    35.7564   -9.3164
            15  C8x C    35.7564  -10.7327
            16  O1a O    38.0678  -12.0074
            17  C1b C    29.9087  -12.8696
            18  C1b C    29.9087  -14.2858
            19  C8y C    38.1953  -13.5572
            20  C8x C    38.1949  -14.9798
            21  C8x C    39.4072  -15.6801
            22  C8x C    40.6198  -14.9805
            23  C8x C    40.6202  -13.5579
            24  C8x C    39.4080  -12.8575
            25  C1a C    29.9086  -15.6799
            26  C1a C    28.6778  -13.5804
            27  X   Br   31.0278  -16.1839 #-
BOND        28
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    1  16 1
            18    8  17 1
            19    8  18 1
            20    1  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 1
            28   17  26 1

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