KEGG   DRUG: Gantacurium chloride
Entry
D04303                      Drug                                   
Name
Gantacurium chloride (USAN/INN)
Formula
C53H69ClN2O14. 2Cl
Exact mass
1062.3814
Mol weight
1064.47
Structure
Simcomp
Class
Musculo-skeletal system agent
 DG01742  Quaternary ammonium compound type muscle relaxant
Efficacy
Neuromuscular blocking agent
Comment
Induces muscle paralysis as a surgical adjunct
Target
CHRN (muscle type) [HSA:1134 1140 1144 1145 1146] [KO:K04803 K04812 K04816 K04817 K04818]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Drug groups [BR:br08330]
 Musculo-skeletal system agent
  DG01742  Quaternary ammonium compound type muscle relaxant
   D04303  Gantacurium chloride
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN (muscle type)
     D04303  Gantacurium chloride (USAN/INN)
Other DBs
CAS: 213998-46-0
PubChem: 47206233
LigandBox: D04303
LinkDB
KCF data

ATOM        72
            1   N2y N    39.1121  -13.1559 #+
            2   C1y C    40.2983  -13.8536
            3   C8y C    41.4845  -13.1559
            4   C8y C    41.4845  -11.7603
            5   C1x C    40.2983  -11.0626
            6   C1x C    39.1121  -11.7603
            7   C8y C    18.6676  -12.3185
            8   C8y C    18.6676  -13.7141
            9   C8x C    19.8538  -14.4118
            10  C8y C    21.0400  -13.7141
            11  C8y C    21.0400  -12.3185
            12  C8x C    19.8538  -11.6208
            13  C1y C    22.2262  -14.4118
            14  N2y N    23.4822  -13.7141 #+
            15  C1x C    23.4822  -12.3185
            16  C1x C    22.2262  -11.6208
            17  O2a O    17.4116  -11.6208
            18  C1a C    16.2254  -12.3185
            19  C1a C    16.2254  -13.7141
            20  O2a O    17.4116  -14.4118
            21  C8y C    22.2262  -15.8074
            22  C8x C    21.0400  -16.5052
            23  C8y C    21.0400  -17.9007
            24  C8y C    22.2262  -18.5985
            25  C8y C    23.4822  -17.9007
            26  C8x C    23.4822  -16.5052
            27  O2a O    22.2262  -19.9940
            28  O2a O    24.6684  -18.5985
            29  C1a C    24.6684  -19.9940
            30  C1a C    21.0400  -20.6918
            31  O2a O    19.8538  -18.5985
            32  C1a C    18.6676  -17.9007
            33  C1b C    24.6684  -13.0163
            34  C1b C    25.8546  -13.7141
            35  C1b C    27.0408  -13.0163
            36  C1a C    24.2497  -15.0398
            37  O7a O    28.2270  -13.7839
            38  C7a C    29.4132  -13.0861
            39  C2b C    30.5994  -13.7839
            40  C2c C    31.7856  -13.0861
            41  O6a O    29.4132  -11.6906
            42  C7a C    32.9718  -13.7839
            43  O7a O    34.1580  -13.0861
            44  X   Cl   31.7858  -11.6906
            45  O6a O    32.9718  -15.1794
            46  C1b C    35.3442  -13.7839
            47  C1b C    36.5304  -13.0861
            48  C1b C    37.7864  -13.8536
            49  C1a C    39.1121  -14.8305
            50  C1b C    40.2983  -15.2492
            51  C8y C    41.4845  -15.9469
            52  C8x C    41.4845  -17.3425
            53  C8y C    42.6707  -18.0402
            54  C8y C    43.8570  -17.3425
            55  C8y C    43.8570  -15.9469
            56  C8x C    42.6707  -15.2492
            57  O2a O    45.0432  -18.0402
            58  O2a O    42.6707  -19.4358
            59  O2a O    45.1129  -15.2492
            60  O2a O    45.1129  -13.8536
            61  C8x C    42.6707  -13.8536
            62  C8y C    43.9965  -13.1559
            63  C8y C    43.9965  -11.7603
            64  C8x C    42.7405  -11.0626
            65  C1a C    46.3689  -13.0861
            66  C1a C    46.2991  -11.6906
            67  O2a O    45.1129  -11.0626
            68  C1a C    46.2991  -16.0167
            69  C1a C    45.0432  -19.4358
            70  C1a C    41.4148  -20.1335
            71  X   Cl   24.4626  -11.7641 #-
            72  X   Cl   37.3675  -11.9019 #-
BOND        75
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    7  17 1
            19   17  18 1
            20   19  20 1
            21    8  20 1
            22   13  21 1 #Up
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   25  28 1
            31   28  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   33  34 1
            36   14  33 1 #Down
            37   34  35 1
            38   14  36 1 #Up
            39   35  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 2
            43   38  41 2
            44   40  42 1
            45   42  43 1
            46   40  44 1
            47   42  45 2
            48   43  46 1
            49   46  47 1
            50   47  48 1
            51    1  48 1 #Down
            52    1  49 1 #Up
            53    2  50 1 #Up
            54   50  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   51  56 1
            61   54  57 1
            62   53  58 1
            63   55  59 1
            64    3  61 2
            65   61  62 1
            66   62  63 2
            67   63  64 1
            68    4  64 2
            69   62  60 1
            70   60  65 1
            71   66  67 1
            72   63  67 1
            73   59  68 1
            74   57  69 1
            75   58  70 1

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