KEGG   DRUG: Paritaprevir hydrate
Entry
D10597                      Drug                                   

Name
Paritaprevir hydrate (JAN);
Paritaprevir dihydrate
Formula
C40H43N7O7S. 2H2O
Exact mass
801.3156
Mol weight
801.9077
Structure
Simcomp
Class
Antiviral
 DG02001  NS3/4A inhibitor
Remark
Chemical structure group: DG01820
Product (mixture): D10582<US>
Efficacy
Antiviral, Protease inhibitor
Comment
Treatment of hepatitis C
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 1456607-71-8
PubChem: 254741559
LinkDB
KCF data

ATOM        57
            1   C1y C    19.9500  -16.5900
            2   C1x C    21.2100  -17.0800
            3   C1y C    22.1200  -16.1000
            4   N1y N    21.4200  -14.9100
            5   C1x C    20.1600  -15.2600
            6   C5x C    23.5200  -16.1000
            7   N1x N    24.2200  -14.9800
            8   O5x O    23.5200  -13.7200
            9   C5x C    22.1200  -13.7200
            10  O5x O    24.2900  -17.2200
            11  C1x C    23.4500  -11.3400
            12  C1x C    22.0500  -11.3400
            13  C1y C    21.3500  -12.4600
            14  C1x C    26.1100  -11.2700
            15  C1x C    25.4800  -10.0800
            16  C1x C    24.1500  -10.0800
            17  C1y C    27.4400  -14.0000
            18  C2x C    28.2100  -12.6700
            19  C2x C    27.5100  -11.2700
            20  C1z C    26.4600  -14.9800
            21  C1x C    27.7200  -15.3300
            22  C8y C    18.4100  -18.5500
            23  O2a O    18.4100  -17.2200
            24  N1b N    19.9500  -12.5300
            25  C5a C    19.2500  -11.2700
            26  C8y C    17.9200  -11.2700
            27  O5a O    19.9500  -10.0800
            28  N5x N    17.2900  -10.0800
            29  C8x C    15.8900  -10.0800
            30  C8y C    15.1900  -11.2700
            31  N5x N    15.8900  -12.4600
            32  C8x C    17.2900  -12.4600
            33  C1a C    13.7900  -11.2700
            34  N5x N    17.2900  -19.2500
            35  C8y C    17.2900  -20.6500
            36  C8y C    18.4100  -21.3500
            37  C8y C    19.6000  -20.6500
            38  C8y C    19.6000  -19.2500
            39  C8x C    20.8600  -21.3500
            40  C8x C    22.0500  -20.6500
            41  C8x C    22.0500  -19.2500
            42  C8x C    20.8600  -18.5500
            43  C8x C    16.0300  -21.3500
            44  C8x C    16.0300  -22.7500
            45  C8x C    17.2900  -23.4500
            46  C8x C    18.4100  -22.7500
            47  C5a C    26.4600  -16.3800
            48  N1b N    25.2700  -17.0800
            49  O5a O    27.6500  -17.0800
            50  S4a S    25.2700  -18.4100
            51  O3c O    26.6700  -18.4100
            52  O3c O    23.8700  -18.4100
            53  C1y C    25.2700  -19.8100
            54  C1x C    24.5700  -21.0000
            55  C1x C    25.9700  -21.0000
            56  O0  O    23.6600  -23.4500
            57  O0  O    26.7400  -23.3800
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 2
            8     4   9 1
            9     6  10 2
            10   11  12 1
            11   12  13 1
            12   13   9 1
            13   14  15 1
            14   11  16 1
            15   18  19 2
            16   14  19 1
            17   17  20 1
            18   20  21 1
            19   21  17 1
            20   20   7 1
            21   18  17 1
            22   22  23 1
            23    1  23 1 #Up
            24    3   6 1
            25   16  15 1
            26   13  24 1 #Up
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   30  33 1
            37   22  34 2
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   22  38 1
            43   37  39 2
            44   39  40 1
            45   40  41 2
            46   41  42 1
            47   38  42 2
            48   35  43 2
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   36  46 2
            53   20  47 1 #Down
            54   47  48 1
            55   47  49 2
            56   48  50 1
            57   50  51 2
            58   50  52 2
            59   50  53 1
            60   54  55 1
            61   55  53 1
            62   53  54 1

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