KEGG   DRUG: Ibutilide fumarate
Entry
D00648                      Drug                                   

Name
Ibutilide fumarate (USP);
Corvert (TN)
Product
  Generic
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>
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Potassium channels
    KCNH2
     D00648  Ibutilide fumarate (USP) <US>
Other DBs
CAS: 122647-32-9
PubChem: 7847714
ChEBI: 5857
ChEMBL: CHEMBL2355456
DrugBank: DB00308
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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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)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Potassium channels
    KCNH2
     D08060  Ibutilide (INN)
Other DBs
CAS: 122647-31-8
PubChem: 96024752
ChEBI: 5856
ChEMBL: CHEMBL533
DrugBank: DB00308
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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