KEGG   COMPOUND: C07547
Entry
C07547                      Compound                               

Name
Tubocurarine
Formula
C37H41N2O6
Exact mass
609.2965
Mol weight
609.7312
Structure
Remark
ATC code: M03AA02
Drug group: DG00767
Reaction
Pathway
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map07221  Nicotinic cholinergic receptor antagonists
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Isoquinoline alkaloids
    C07547  Tubocurarine
Natural toxins [BR:br08009]
 Phytotoxins
  Alkaloids
   Isoquinoline alkaloids
    C07547  Tubocurarine
Target-based classification of compounds [BR:br08010]
 Ion channels
  Cys-loop superfamily
   Acetylcholine (nicotinic)
    nicotinic cholinergic receptor
     C07547  Tubocurarine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M03 MUSCLE RELAXANTS
   M03A MUSCLE RELAXANTS, PERIPHERALLY ACTING AGENTS
    M03AA Curare alkaloids
     M03AA02 Tubocurarine
      C07547  Tubocurarine
Other DBs
CAS: 57-95-4
PubChem: 9750
ChEBI: 9774
ChEMBL: CHEMBL339427
KNApSAcK: C00001927
PDB-CCD: TC9[PDBj]
3DMET: B02127
NIKKAJI: J193.260H
LinkDB
KCF data

ATOM        45
            1   C8y C    39.3400   -9.5900
            2   C1y C    38.2200  -10.2900
            3   C8y C    39.3400   -8.2600
            4   C8y C    40.5300  -10.2900
            5   N2y N    37.0300   -9.5900 #+
            6   C1x C    38.2200  -11.6200
            7   C8x C    40.5300   -7.5600
            8   C1x C    38.1500   -7.5600
            9   C8y C    41.7200   -9.5900
            10  C1x C    37.0300   -8.2600
            11  C1a C    35.9100   -8.9600
            12  C8y C    37.0300  -12.6700
            13  C8y C    41.7200   -8.2600
            14  O1a O    42.8400  -10.2900
            15  C8x C    35.9100  -12.0400
            16  C8x C    37.0300  -14.0000
            17  O2a O    42.8400   -7.5600
            18  C8x C    34.7200  -12.6700
            19  C8y C    35.9800  -14.7000
            20  C1a C    43.9600   -8.2600
            21  C8y C    34.7200  -14.0000
            22  O1a O    33.5300  -14.7000
            23  C1a C    35.9100  -10.2900
            24  O2x O    40.5300  -11.6200
            25  N1y N    41.9300  -17.1500
            26  C1y C    40.7400  -16.4500
            27  C1x C    41.9300  -18.6200
            28  C8y C    39.5500  -17.1500
            29  C1x C    42.9100  -15.5400
            30  C1x C    40.7400  -19.2500
            31  C8y C    39.5500  -18.5500
            32  C8x C    38.3600  -16.5200
            33  C8x C    41.6500  -14.0700
            34  C8x C    38.3600  -19.2500
            35  C8y C    37.1700  -17.1500
            36  C8y C    42.9100  -14.7700
            37  C8x C    41.6500  -12.6700
            38  C8y C    37.1700  -18.5500
            39  O2x O    35.9800  -16.4500
            40  C8x C    44.1000  -14.0700
            41  C8y C    42.8400  -11.9700
            42  O2a O    35.9800  -19.2500
            43  C8x C    44.1000  -12.6000
            44  C1a C    34.7200  -18.6200
            45  C1a C    43.1200  -16.4500
BOND        51
            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

» Japanese version

KEGG   DRUG: Tubocurarine chloride
Entry
D02207                      Drug                                   

Name
Tubocurarine chloride (USP);
Tubocurarine chloride hydrate (JAN);
Tubocurarine chloride (TN)
Formula
C37H41N2O6. 5H2O. HCl. Cl
Exact mass
770.2948
Mol weight
771.7216
Structure
Simcomp
Class
Other
 DG02029  Muscle relaxant
  DG01696  Peripherally-acting muscle relaxant
   DG01740  Curare alkaloid
 DG01696  Peripherally-acting muscle relaxant
  DG01740  Curare alkaloid
Remark
ATC code: M03AA02
Chemical structure group: DG00767
Efficacy
Neuromuscular blocking agent
Target
  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
     M03AA02 Tubocurarine
      D02207  Tubocurarine chloride (USP)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN (neuronal type)
     D02207  Tubocurarine chloride (USP)
Other DBs
CAS: 6989-98-6
PubChem: 7849267
ChEMBL: CHEMBL3989821
DrugBank: DB01199
LigandBox: D02207
LinkDB
KCF data

ATOM        52
            1   X   Cl   15.6030  -16.1928 #-
            2   X   Cl   31.3300  -19.0733
            3   O0  O    31.8666  -22.1467
            4   C8y C    22.5432  -16.0137
            5   C1y C    21.4251  -16.7125
            6   C8y C    22.5432  -14.6860
            7   C8y C    23.7312  -16.7125
            8   N2y N    20.2372  -16.0137 #+
            9   C1x C    21.4251  -18.0403
            10  C8x C    23.7312  -13.9872
            11  C1x C    21.3553  -13.9872
            12  C8y C    24.9192  -16.0137
            13  C1x C    20.2372  -14.6860
            14  C1a C    19.1191  -15.3848
            15  C8y C    20.2372  -19.0885
            16  C8y C    24.9192  -14.6860
            17  O1a O    26.0373  -16.7125
            18  C8x C    19.1191  -18.4596
            19  C8x C    20.2372  -20.4162
            20  O2a O    26.0373  -13.9872
            21  C8x C    17.9311  -19.0885
            22  C8y C    19.1889  -21.1151
            23  C1a C    27.1554  -14.6860
            24  C8y C    17.9311  -20.4162
            25  O1a O    16.7431  -21.1151
            26  C1a C    19.1191  -16.7125
            27  O2x O    23.7312  -18.0403
            28  N1y N    25.1288  -23.5609
            29  C1y C    23.9409  -22.8621
            30  C1x C    25.1288  -25.0284
            31  C8y C    22.7529  -23.5609
            32  C1x C    26.1072  -21.9536
            33  C1x C    23.9409  -25.6573
            34  C8y C    22.7529  -24.9585
            35  C8x C    21.5649  -22.9320
            36  C8x C    24.8493  -20.4861
            37  C8x C    21.5649  -25.6573
            38  C8y C    20.3769  -23.5609
            39  C8y C    26.1072  -21.1849
            40  C8x C    24.8493  -19.0885
            41  C8y C    20.3769  -24.9585
            42  O2x O    19.1889  -22.8621
            43  C8x C    27.2952  -20.4861
            44  C8y C    26.0373  -18.3897
            45  O2a O    19.1889  -25.6573
            46  C8x C    27.2952  -19.0186
            47  C1a C    17.9311  -25.0284
            48  C1a C    26.3168  -22.8621
            49  O0  O    31.8666  -22.1467
            50  O0  O    31.8666  -22.1467
            51  O0  O    31.8666  -22.1467
            52  O0  O    31.8666  -22.1467
BOND        51
            1    24  25 1
            2    11  13 1
            3    12  16 1
            4    22  24 1
            5    26   8 1
            6     7  27 1
            7     4   5 1
            8     4   6 2
            9     4   7 1
            10    5   8 1
            11    5   9 1
            12    6  10 1
            13    6  11 1
            14    7  12 2
            15    8  13 1
            16    8  14 1
            17    9  15 1
            18   10  16 2
            19   12  17 1
            20   15  18 2
            21   15  19 1
            22   16  20 1
            23   18  21 1
            24   19  22 2
            25   20  23 1
            26   21  24 2
            27   28  29 1
            28   28  30 1
            29   29  31 1
            30   29  32 1
            31   30  33 1
            32   31  34 2
            33   31  35 1
            34   34  37 1
            35   35  38 2
            36   36  39 2
            37   36  40 1
            38   37  41 2
            39   38  42 1
            40   39  43 1
            41   40  44 2
            42   41  45 1
            43   43  46 2
            44   45  47 1
            45   33  34 1
            46   38  41 1
            47   44  46 1
            48   28  48 1
            49   27  44 1
            50   22  42 1
            51   39  32 1
BRACKET     1    29.6800  -23.2400   29.6800  -21.0700
            1    32.4800  -21.0700   32.4800  -23.2400
            1  5
 ORIGINAL  1    3
 REPEAT    1   51  52  53  54

» Japanese version   » Back

KEGG   DRUG: Dimethyltubocurarine
Entry
D07272                      Drug                                   

Name
Dimethyltubocurarine (BAN)
Formula
C39H45N2O6
Exact mass
637.3278
Mol weight
637.7844
Structure
Simcomp
Class
Other
 DG02029  Muscle relaxant
  DG01696  Peripherally-acting muscle relaxant
   DG01740  Curare alkaloid
 DG01696  Peripherally-acting muscle relaxant
  DG01740  Curare alkaloid
Remark
ATC code: M03AA04
Efficacy
Neuromuscular blocking agent
Target
  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)
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

» Japanese version   » Back

KEGG   DRUG: Tubocurarine chloride
Entry
D08655                      Drug                                   

Name
Tubocurarine chloride (INN);
Tubaine (TN);
Tubocurarine Chloride (TN)
Formula
C37H42N2O6. 2Cl
Exact mass
680.242
Mol weight
681.6452
Structure
Simcomp
Class
Other
 DG02029  Muscle relaxant
  DG01696  Peripherally-acting muscle relaxant
   DG01740  Curare alkaloid
 DG01696  Peripherally-acting muscle relaxant
  DG01740  Curare alkaloid
Remark
ATC code: M03AA02
Chemical structure group: DG00767
Efficacy
Neuromuscular blocking agent
Target
  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
     M03AA02 Tubocurarine
      D08655  Tubocurarine chloride (INN)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN (neuronal type)
     D08655  Tubocurarine chloride (INN)
Other DBs
CAS: 57-94-3
PubChem: 96025338
ChEMBL: CHEMBL292280
LigandBox: D08655
NIKKAJI: J237.605I
LinkDB
KCF data

ATOM        47
            1   X   Cl   18.3400  -14.2800 #-
            2   C8y C    25.2700  -14.1400
            3   C1y C    24.1500  -14.8400
            4   C8y C    25.2700  -12.8100
            5   C8y C    26.4600  -14.8400
            6   N2y N    22.9600  -14.1400 #+
            7   C1x C    24.1500  -16.1700
            8   C8x C    26.4600  -12.1100
            9   C1x C    24.0800  -12.1100
            10  C8y C    27.6500  -14.1400
            11  C1x C    22.9600  -12.8100
            12  C1a C    21.8400  -13.5100
            13  C8y C    22.9600  -17.2200
            14  C8y C    27.6500  -12.8100
            15  O1a O    28.7700  -14.8400
            16  C8x C    21.8400  -16.5900
            17  C8x C    22.9600  -18.5500
            18  O2a O    28.7700  -12.1100
            19  C8x C    20.6500  -17.2200
            20  C8y C    21.9100  -19.2500
            21  C1a C    29.8900  -12.8100
            22  C8y C    20.6500  -18.5500
            23  O1a O    19.4600  -19.2500
            24  C1a C    21.8400  -14.8400
            25  O2x O    26.4600  -16.1700
            26  N2y N    27.8600  -21.7000 #+
            27  C1y C    26.6700  -21.0000
            28  C1x C    27.8600  -23.1700
            29  C8y C    25.4800  -21.7000
            30  C1x C    28.8400  -20.0900
            31  C1x C    26.6700  -23.8000
            32  C8y C    25.4800  -23.1000
            33  C8x C    24.2900  -21.0700
            34  C8x C    27.5800  -18.6200
            35  C8x C    24.2900  -23.8000
            36  C8y C    23.1000  -21.7000
            37  C8y C    28.8400  -19.3200
            38  C8x C    27.5800  -17.2200
            39  C8y C    23.1000  -23.1000
            40  O2x O    21.9100  -21.0000
            41  C8x C    30.0300  -18.6200
            42  C8y C    28.7700  -16.5200
            43  O2a O    21.9100  -23.8000
            44  C8x C    30.0300  -17.1500
            45  C1a C    20.6500  -23.1700
            46  C1a C    29.7500  -20.8600
            47  X   Cl   29.3300  -23.3800 #-
BOND        51
            1    22  23 1
            2     9  11 1
            3    10  14 1
            4    20  22 1
            5    24   6 1
            6     5  25 1
            7     2   3 1
            8     2   4 2
            9     2   5 1
            10    3   6 1
            11    3   7 1
            12    4   8 1
            13    4   9 1
            14    5  10 2
            15    6  11 1
            16    6  12 1
            17    7  13 1
            18    8  14 2
            19   10  15 1
            20   13  16 2
            21   13  17 1
            22   14  18 1
            23   16  19 1
            24   17  20 2
            25   18  21 1
            26   19  22 2
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   28  31 1
            32   29  32 2
            33   29  33 1
            34   32  35 1
            35   33  36 2
            36   34  37 2
            37   34  38 1
            38   35  39 2
            39   36  40 1
            40   37  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 2
            44   43  45 1
            45   31  32 1
            46   36  39 1
            47   42  44 1
            48   26  46 1
            49   25  42 1
            50   20  40 1
            51   37  30 1

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