KEGG   DRUG: Tematropium methylsulfateHelp
Entry
D06061                      Drug                                   

Name
Tematropium methylsulfate (USAN);
Tematropium metilsulfate (INN)
Formula
C20H28NO4. CH3SO4
Exact mass
457.177
Mol weight
457.5377
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Antiasthmatic, Muscarinic acetylcholine receptor antagonist
Comment
Atropine [CPD:C01479] derivative
Target
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04725  Cholinergic synapse
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Acetylcholine (muscarinic)
    CHRM
     D06061  Tematropium methylsulfate (USAN)
BRITE hierarchy
Other DBs
CAS: 113932-41-5
PubChem: 47207719
ChEBI: 140113
LigandBox: D06061
NIKKAJI: J561.980G J562.000G
KCF data Show

ATOM        31
            1   C8x C    39.0276  -19.5354
            2   C8x C    40.3670  -19.5058
            3   C8x C    41.0507  -18.4001
            4   C8x C    40.3952  -17.2319
            5   C8x C    39.0558  -17.2154
            6   C8y C    38.3720  -18.3672
            7   C1c C    37.0324  -18.3631
            8   C7a C    36.3665  -17.2009
            9   O7a O    37.0400  -16.0430
            10  C7a C    36.3589  -19.5208
            11  O6a O    37.0250  -20.6831
            12  O7a O    35.0195  -19.5167
            13  C1y C    33.8634  -18.8463
            14  C1x C    32.8444  -17.3069
            15  C1x C    32.8444  -18.3594
            16  C1y C    31.3607  -17.3069
            17  C1y C    31.2880  -18.3594
            18  N2y N    30.5040  -16.3663 #+
            19  C1x C    30.3137  -17.9171
            20  C1x C    29.7707  -19.0424
            21  C1a C    31.7954  -15.0666
            22  C1a C    29.3473  -15.6950
            23  O6a O    34.9766  -17.2009
            24  C1b C    36.3515  -14.8415
            25  C1a C    37.0448  -13.6499
            26  S4a S    25.2478  -17.6782
            27  O2a O    23.8951  -17.7424
            28  O1d O    25.2361  -18.9382
            29  O1d O    26.6177  -17.6782 #-
            30  C1a C    23.1610  -16.6673
            31  O1d O    25.2478  -16.2883
BOND        32
            1    13  15 1
            2    14  16 1
            3    15  17 1
            4    16  18 1
            5    16  19 1
            6    17  20 1
            7    17  18 1
            8    19  20 1
            9     2   3 1
            10   18  21 1
            11    7  10 1
            12   18  22 1
            13    3   4 2
            14   10  11 2
            15    4   5 1
            16   10  12 1
            17    5   6 2
            18    6   1 1
            19    7   6 1
            20    7   8 1
            21    1   2 2
            22   13  12 1
            23    8   9 1
            24   13  14 1
            25    8  23 2
            26    9  24 1
            27   24  25 1
            28   26  27 1
            29   26  28 2
            30   26  29 1
            31   27  30 1
            32   26  31 2

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