KEGG   DRUG: Dimethyltubocurarine
Entry
D07272                      Drug                                   
Name
Dimethyltubocurarine (BAN)
Formula
C39H45N2O6
Exact mass
637.3278
Mol weight
637.78
Structure
Simcomp
Class
Musculo-skeletal system agent
 DG01740  Curare alkaloid
Remark
ATC code: M03AA04
Efficacy
Neuromuscular blocking agent
Target
CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07221  Nicotinic cholinergic receptor antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M03 MUSCLE RELAXANTS
   M03A MUSCLE RELAXANTS, PERIPHERALLY ACTING AGENTS
    M03AA Curare alkaloids
     M03AA04 Dimethyltubocurarine
      D07272  Dimethyltubocurarine (BAN)
Drug groups [BR:br08330]
 Musculo-skeletal system agent
  DG01740  Curare alkaloid
   D07272  Dimethyltubocurarine
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN (neuronal type)
     D07272  Dimethyltubocurarine (BAN)
Other DBs
CAS: 35-67-6
PubChem: 51091610
LigandBox: D07272
LinkDB
KCF data

ATOM        47
            1   C8y C    27.4400  -14.6300
            2   C1y C    26.3200  -15.3300
            3   C8y C    27.4400  -13.3000
            4   C8y C    28.6300  -15.3300
            5   N2y N    25.1300  -14.6300 #+
            6   C1x C    26.3200  -16.6600
            7   C8x C    28.6300  -12.6000
            8   C1x C    26.2500  -12.6000
            9   C8y C    29.8200  -14.6300
            10  C1x C    25.1300  -13.3000
            11  C1a C    24.0100  -14.0000
            12  C8y C    25.1300  -17.7100
            13  C8y C    29.8200  -13.3000
            14  O2a O    30.9400  -15.3300
            15  C8x C    24.0100  -17.0800
            16  C8x C    25.1300  -19.0400
            17  O2a O    30.9400  -12.6000
            18  C8x C    22.8200  -17.7100
            19  C8y C    24.0800  -19.7400
            20  C8y C    22.8200  -19.0400
            21  O2a O    21.6300  -19.7400
            22  C1a C    24.0100  -15.3300
            23  O2x O    28.6300  -16.6600
            24  N1y N    30.0300  -22.1900
            25  C1y C    28.8400  -21.4900
            26  C1x C    30.0300  -23.6600
            27  C8y C    27.6500  -22.1900
            28  C1x C    31.0100  -20.5800
            29  C1x C    28.8400  -24.2900
            30  C8y C    27.6500  -23.5900
            31  C8x C    26.4600  -21.5600
            32  C8x C    29.7500  -19.1100
            33  C8x C    26.4600  -24.2900
            34  C8y C    25.2700  -22.1900
            35  C8y C    31.0100  -19.8100
            36  C8x C    29.7500  -17.7100
            37  C8y C    25.2700  -23.5900
            38  O2x O    24.0800  -21.4900
            39  C8x C    32.2000  -19.1100
            40  C8y C    30.9400  -17.0100
            41  O2a O    24.0800  -24.2900
            42  C8x C    32.2000  -17.6400
            43  C1a C    22.8200  -23.6600
            44  C1a C    31.2200  -21.4900
            45  C1a C    20.4400  -19.0400
            46  C1a C    32.1762  -14.6729
            47  C1a C    32.1762  -13.2571
BOND        53
            1    20  21 1
            2     8  10 1
            3     9  13 1
            4    19  20 1
            5    22   5 1
            6     4  23 1
            7     1   2 1
            8     1   3 2
            9     1   4 1
            10    2   5 1
            11    2   6 1
            12    3   7 1
            13    3   8 1
            14    4   9 2
            15    5  10 1
            16    5  11 1
            17    6  12 1
            18    7  13 2
            19    9  14 1
            20   12  15 2
            21   12  16 1
            22   13  17 1
            23   15  18 1
            24   16  19 2
            25   18  20 2
            26   24  25 1
            27   24  26 1
            28   25  27 1
            29   25  28 1
            30   26  29 1
            31   27  30 2
            32   27  31 1
            33   30  33 1
            34   31  34 2
            35   32  35 2
            36   32  36 1
            37   33  37 2
            38   34  38 1
            39   35  39 1
            40   36  40 2
            41   37  41 1
            42   39  42 2
            43   41  43 1
            44   29  30 1
            45   34  37 1
            46   40  42 1
            47   24  44 1
            48   23  40 1
            49   19  38 1
            50   35  28 1
            51   21  45 1
            52   14  46 1
            53   17  47 1

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