KEGG   COMPOUND: C07919
Entry
C07919                      Compound                               

Name
Metocurine
Formula
C40H48N2O6
Exact mass
652.3512
Mol weight
652.8189
Structure
Pathway
map07221  Nicotinic cholinergic receptor antagonists
Other DBs
CAS: 5152-30-7
PubChem: 10121
ChEBI: 6900
ChEMBL: CHEMBL1259
PDB-CCD: CU9[PDBj]
NIKKAJI: J96.562F
LinkDB
KCF data

ATOM        48
            1   C8y C    29.2633   -7.8237
            2   C1y C    28.1452   -8.5226
            3   C8y C    29.2633   -6.4960
            4   C8y C    30.4513   -8.5226
            5   N2y N    26.9573   -7.8237 #+
            6   C1x C    28.1452   -9.8504
            7   C8x C    30.4513   -5.7972
            8   C1x C    28.0754   -5.7972
            9   C8y C    31.6393   -7.8237
            10  C1x C    26.9573   -6.4960
            11  C1a C    25.8392   -7.1948
            12  C8y C    26.9573  -10.8986
            13  C8y C    31.6393   -6.4960
            14  O2a O    32.7574   -8.5226
            15  C8x C    25.8392  -10.2697
            16  C8x C    26.9573  -12.2263
            17  O2a O    32.7574   -5.7972
            18  C8x C    24.6512  -10.8986
            19  C8y C    25.9090  -12.9252
            20  C1a C    33.8755   -6.4960
            21  C8y C    24.6512  -12.2263
            22  O2a O    23.4632  -12.9252
            23  C1a C    25.8392   -8.5226
            24  O2x O    30.4513   -9.8504
            25  N2y N    31.8489  -15.3710 #+
            26  C1y C    30.6610  -14.6722
            27  C1x C    31.8489  -16.8385
            28  C8y C    29.4730  -15.3710
            29  C1x C    32.8273  -13.7637
            30  C1x C    30.6610  -17.4674
            31  C8y C    29.4730  -16.7686
            32  C8x C    28.2850  -14.7421
            33  C8x C    31.5694  -12.2962
            34  C8x C    28.2850  -17.4674
            35  C8y C    27.0970  -15.3710
            36  C8y C    32.8273  -12.9950
            37  C8x C    31.5694  -10.8986
            38  C8y C    27.0970  -16.7686
            39  O2x O    25.9090  -14.6722
            40  C8x C    34.0153  -12.2962
            41  C8y C    32.7574  -10.1998
            42  O2a O    25.9090  -17.4674
            43  C8x C    34.0153  -10.8287
            44  C1a C    24.6512  -16.8385
            45  C1a C    33.0369  -14.6722
            46  C1a C    33.9883   -7.8683
            47  C1a C    33.0613  -16.0710
            48  C1a C    22.2460  -12.2356
BOND        54
            1    21  22 1
            2     8  10 1
            3     9  13 1
            4    19  21 1
            5    23   5 1
            6     4  24 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   17  20 1
            26   18  21 2
            27   25  26 1
            28   25  27 1
            29   26  28 1
            30   26  29 1
            31   27  30 1
            32   28  31 2
            33   28  32 1
            34   31  34 1
            35   32  35 2
            36   33  36 2
            37   33  37 1
            38   34  38 2
            39   35  39 1
            40   36  40 1
            41   37  41 2
            42   38  42 1
            43   40  43 2
            44   42  44 1
            45   30  31 1
            46   35  38 1
            47   41  43 1
            48   25  45 1
            49   24  41 1
            50   19  39 1
            51   36  29 1
            52   14  46 1
            53   25  47 1
            54   22  48 1

» Japanese version

KEGG   DRUG: Metocurine iodide
Entry
D00761                      Drug                                   

Name
Metocurine iodide (USAN);
Metubine iodide (TN)
Formula
C40H48N2O6. 2I
Exact mass
906.1602
Mol weight
906.6279
Structure
Simcomp
Efficacy
Skeletal muscle relaxant, Neuromuscular blocking agent
Target
CHRN (muscle type) [HSA:1134 1140 1144 1145 1146] [KO:K04803 K04812 K04816 K04817 K04818]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Structure map
map07221  Nicotinic cholinergic receptor antagonists
Brite
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN (muscle type)
     D00761  Metocurine iodide (USAN)
Other DBs
CAS: 7601-55-0
PubChem: 7847826
ChEBI: 6901
ChEMBL: CHEMBL1739
DrugBank: DB00416
LigandBox: D00761
NIKKAJI: J311.340J
LinkDB
KCF data

ATOM        50
            1   X   I    21.5070  -13.8699 #-
            2   X   I    27.8843  -25.4297 #-
            3   C8y C    24.3659  -15.5944
            4   C1y C    23.2477  -16.2934
            5   C8y C    24.3659  -14.2666
            6   C8y C    25.5540  -16.2934
            7   N2y N    22.0597  -15.5944 #+
            8   C1x C    23.2477  -17.6213
            9   C8x C    25.5540  -13.5677
            10  C1x C    23.1779  -13.5677
            11  C8y C    26.7421  -15.5944
            12  C1x C    22.0597  -14.2666
            13  C1a C    20.9415  -14.9654
            14  C8y C    22.0597  -18.6696
            15  C8y C    26.7421  -14.2666
            16  O2a O    27.8603  -16.2934
            17  C8x C    20.9415  -18.0406
            18  C8x C    22.0597  -19.9974
            19  O2a O    27.8603  -13.5677
            20  C8x C    19.7534  -18.6696
            21  C8y C    21.0113  -20.6964
            22  C1a C    28.9785  -14.2666
            23  C8y C    19.7534  -19.9974
            24  O2a O    18.5653  -20.6964
            25  C1a C    20.9415  -16.2934
            26  O2x O    25.5540  -17.6213
            27  N2y N    26.9517  -23.1424 #+
            28  C1y C    25.7637  -22.4435
            29  C1x C    26.9517  -24.6100
            30  C8y C    24.5756  -23.1424
            31  C1x C    27.9302  -21.5349
            32  C1x C    25.7637  -25.2390
            33  C8y C    24.5756  -24.5401
            34  C8x C    23.3875  -22.5134
            35  C8x C    26.6722  -20.0673
            36  C8x C    23.3875  -25.2390
            37  C8y C    22.1994  -23.1424
            38  C8y C    27.9302  -20.7662
            39  C8x C    26.6722  -18.6696
            40  C8y C    22.1994  -24.5401
            41  O2x O    21.0113  -22.4435
            42  C8x C    29.1183  -20.0673
            43  C8y C    27.8603  -17.9707
            44  O2a O    21.0113  -25.2390
            45  C8x C    29.1183  -18.5997
            46  C1a C    19.7534  -24.6100
            47  C1a C    28.1398  -22.4435
            48  C1a C    29.0913  -15.6390
            49  C1a C    28.1642  -23.8424
            50  C1a C    17.3480  -20.0067
BOND        54
            1    23  24 1
            2    10  12 1
            3    11  15 1
            4    21  23 1
            5    25   7 1
            6     6  26 1
            7     3   4 1
            8     3   5 2
            9     3   6 1
            10    4   7 1
            11    4   8 1
            12    5   9 1
            13    5  10 1
            14    6  11 2
            15    7  12 1
            16    7  13 1
            17    8  14 1
            18    9  15 2
            19   11  16 1
            20   14  17 2
            21   14  18 1
            22   15  19 1
            23   17  20 1
            24   18  21 2
            25   19  22 1
            26   20  23 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 2
            33   30  34 1
            34   33  36 1
            35   34  37 2
            36   35  38 2
            37   35  39 1
            38   36  40 2
            39   37  41 1
            40   38  42 1
            41   39  43 2
            42   40  44 1
            43   42  45 2
            44   44  46 1
            45   32  33 1
            46   37  40 1
            47   43  45 1
            48   27  47 1
            49   26  43 1
            50   21  41 1
            51   38  31 1
            52   16  48 1
            53   27  49 1
            54   24  50 1

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