KEGG   DRUG: Ibutilide
Entry
D08060                      Drug                                   
Name
Ibutilide (INN)
Formula
C20H36N2O3S
Exact mass
384.2447
Mol weight
384.5764
Structure
Simcomp
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
  DG01648  Class III antiarrhythmic agent
Remark
Same as: C07753
ATC code: C01BD05
Chemical structure group: DG00205
Product (DG00205): D00648<US>
Efficacy
Antiarrhythmic, Potassium channel blocker
Comment
Sematilide derivative
Target
KCNH2 [HSA:3757] [KO:K04905]
Interaction
Structure map
map07037  Antiarrhythmic drugs
map07232  Potassium channel blocking and opening drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01B ANTIARRHYTHMICS, CLASS I AND III
    C01BD Antiarrhythmics, class III
     C01BD05 Ibutilide
      D08060  Ibutilide (INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   DG01648  Class III antiarrhythmic agent
    DG00205  Ibutilide
     D08060  Ibutilide
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Potassium channels
    KCNH2
     D08060  Ibutilide (INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   DG01648  Class III antiarrhythmic agent
    DG00205  Ibutilide
Other DBs
CAS: 122647-31-8
PubChem: 96024752
ChEBI: 5856
LigandBox: D08060
NIKKAJI: J362.100F
LinkDB
KCF data

ATOM        26
            1   C8y C    26.1100  -18.2700
            2   C8x C    26.1100  -19.6700
            3   C8x C    27.3000  -17.5700
            4   C1c C    24.8500  -17.5700
            5   C8x C    27.3000  -20.4400
            6   C8x C    28.5600  -18.2700
            7   C1b C    23.6600  -18.2700
            8   O1a O    24.8500  -16.1700
            9   C8y C    28.5600  -19.6700
            10  C1b C    22.4000  -17.5700
            11  N1b N    29.7500  -20.3700
            12  C1b C    21.2100  -18.2700
            13  S4a S    31.0100  -19.6700
            14  N1c N    20.0200  -17.5700
            15  C1a C    32.2000  -20.3700
            16  O3c O    29.7500  -18.9700
            17  O3c O    32.0600  -18.9700
            18  C1b C    20.0200  -16.1700
            19  C1a C    21.2100  -15.4700
            20  C1b C    18.8076  -18.2700
            21  C1b C    17.5951  -17.5700
            22  C1b C    16.3827  -18.2700
            23  C1b C    15.1703  -17.5700
            24  C1b C    13.9578  -18.2700
            25  C1b C    12.7454  -17.5700
            26  C1a C    11.5330  -18.2700
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18    6   9 2
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1

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KEGG   DRUG: Ibutilide fumarate
Entry
D00648                      Drug                                   
Name
Ibutilide fumarate (USP);
Corvert (TN)
Product
CORVERT (Pharmacia & Upjohn Company LLC), CORVERT (Pharmacia and Upjohn Company LLC)
  Generic
IBUTILIDE FUMARATE (Mylan Institutional LLC)
Formula
(C20H36N2O3S)2. C4H4O4
Exact mass
884.5003
Mol weight
885.225
Structure
Simcomp
Class
Cardiovascular agent
 DG01653  Antiarrhythmics
  DG01648  Class III antiarrhythmic agent
Remark
ATC code: C01BD05
Chemical structure group: DG00205
Product (DG00205): D00648<US>
Efficacy
Antiarrhythmic, Potassium channel blocker
Comment
Sematilide derivative
Target
KCNH2 [HSA:3757] [KO:K04905]
Interaction
Structure map
map07037  Antiarrhythmic drugs
map07232  Potassium channel blocking and opening drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01B ANTIARRHYTHMICS, CLASS I AND III
    C01BD Antiarrhythmics, class III
     C01BD05 Ibutilide
      D00648  Ibutilide fumarate (USP) <US>
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   DG01648  Class III antiarrhythmic agent
    DG00205  Ibutilide
     D00648  Ibutilide fumarate
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   D00648  Ibutilide fumarate
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Potassium channels
    KCNH2
     D00648  Ibutilide fumarate (USP) <US>
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01653  Antiarrhythmics
   DG01648  Class III antiarrhythmic agent
    DG00205  Ibutilide
Other DBs
CAS: 122647-32-9
PubChem: 7847714
ChEBI: 5857
LigandBox: D00648
LinkDB
KCF data

ATOM        60
            1   C6a C    30.6464  -11.5905
            2   C2b C    31.8617  -12.2950
            3   O6a O    29.4312  -12.2950
            4   O6a O    30.6464  -10.1876
            5   C2b C    33.0827  -11.5905
            6   C6a C    34.2979  -12.2950
            7   O6a O    35.5131  -11.5905
            8   O6a O    34.2979  -13.6979
            9   C8y C    28.2807   -6.5316
            10  C8x C    28.2807   -7.9365
            11  C8x C    29.4749   -5.8292
            12  C1c C    27.0164   -5.8292
            13  C8x C    29.4749   -8.6389
            14  C8x C    30.7392   -6.5316
            15  C1b C    25.8222   -6.5316
            16  O1a O    27.0164   -4.4243
            17  C8y C    30.7392   -7.9365
            18  C1b C    24.6281   -5.8292
            19  N1b N    31.9334   -8.6389
            20  C1b C    23.3637   -6.5316
            21  S4a S    33.1977   -7.9365
            22  N1c N    22.1696   -5.8292
            23  C1a C    34.3919   -8.6389
            24  O3c O    31.9334   -7.2341
            25  O3c O    34.2514   -7.2341
            26  C1b C    20.9755   -6.4614
            27  C1b C    22.1696   -4.4243
            28  C1b C    19.7111   -5.8292
            29  C1a C    20.9755   -3.7219
            30  C1b C    18.5169   -6.4614
            31  C1b C    17.3228   -5.7590
            32  C1b C    16.0584   -6.4614
            33  C1b C    14.8643   -5.7590
            34  C1a C    13.6702   -6.4614
            35  C8y C    28.2807   -6.5316
            36  C8x C    28.2807   -7.9365
            37  C8x C    29.4749   -8.6389
            38  C8y C    30.7392   -7.9365
            39  N1b N    31.9334   -8.6389
            40  S4a S    33.1977   -7.9365
            41  C1a C    34.3919   -8.6389
            42  O3c O    31.9334   -7.2341
            43  O3c O    34.2514   -7.2341
            44  C8x C    30.7392   -6.5316
            45  C8x C    29.4749   -5.8292
            46  C1c C    27.0164   -5.8292
            47  C1b C    25.8222   -6.5316
            48  C1b C    24.6281   -5.8292
            49  C1b C    23.3637   -6.5316
            50  N1c N    22.1696   -5.8292
            51  C1b C    20.9755   -6.4614
            52  C1b C    19.7111   -5.8292
            53  C1b C    18.5169   -6.4614
            54  C1b C    17.3228   -5.7590
            55  C1b C    16.0584   -6.4614
            56  C1b C    14.8643   -5.7590
            57  C1a C    13.6702   -6.4614
            58  C1b C    22.1696   -4.4243
            59  C1a C    20.9755   -3.7219
            60  O1a O    27.0164   -4.4243
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20   20  22 1
            21   21  23 1
            22   21  24 2
            23   21  25 2
            24   22  26 1
            25   22  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   14  17 2
            34   35  36 1
            35   35  45 2
            36   35  46 1
            37   36  37 2
            38   45  44 1
            39   46  47 1
            40   46  60 1
            41   37  38 1
            42   47  48 1
            43   38  39 1
            44   48  49 1
            45   39  40 1
            46   49  50 1
            47   40  41 1
            48   40  42 2
            49   40  43 2
            50   50  51 1
            51   50  58 1
            52   51  52 1
            53   58  59 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   44  38 2
BRACKET     1    12.1100   -9.8000   12.1100   -3.0800
            1    35.9100   -3.0800   35.9100   -9.8000
            1  2
 ORIGINAL  1    9  10  13  17  19  21  23  24  25  14  11  12  15  18  20  22
            1   26  28  30  31  32  33  34  27  29  16
 REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60

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