KEGG   DRUG: ParitaprevirHelp
Entry
D10580                      Drug                                   

Name
Paritaprevir (USAN/INN)
Formula
C40H43N7O7S
Exact mass
765.2945
Mol weight
765.8771
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG02001  NS3/4A inhibitor
Remark
Chemical structure group: DG01820
Product (mixture): D10582<US> D10745<JP/US>
Efficacy
Antiviral, Protease inhibitor
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Interaction
Drug interaction
Other DBs
CAS: 1216941-48-8
PubChem: 254741542
ChEBI: 85188
LinkDB All DBs
KCF data Show

ATOM        55
            1   C1y C    19.3900  -16.1700
            2   C1x C    20.5800  -16.6600
            3   C1y C    21.4900  -15.6800
            4   N1y N    20.7900  -14.4900
            5   C1x C    19.5300  -14.7700
            6   C5x C    22.8900  -15.6800
            7   N1x N    23.5900  -14.5600
            8   O5x O    22.8900  -13.3000
            9   C5x C    21.4900  -13.3000
            10  O5x O    23.6600  -16.8000
            11  C1x C    22.8200  -10.9200
            12  C1x C    21.4200  -10.9200
            13  C1y C    20.7200  -12.0400
            14  C1x C    25.4800  -10.8500
            15  C1x C    24.8500   -9.6600
            16  C1x C    23.5200   -9.6600
            17  C1y C    26.8100  -13.5800
            18  C2x C    27.5800  -12.2500
            19  C2x C    26.8800  -10.8500
            20  C1z C    25.8300  -14.5600
            21  C1x C    27.0900  -14.9100
            22  C8y C    17.7800  -18.2000
            23  O2a O    17.7800  -16.8000
            24  N1b N    19.3200  -12.1100
            25  C5a C    18.6200  -10.8500
            26  C8y C    17.2900  -10.8500
            27  O5a O    19.3200   -9.6600
            28  N5x N    16.5900   -9.6600
            29  C8x C    15.1900   -9.6600
            30  C8y C    14.4900  -10.8500
            31  N5x N    15.1900  -12.0400
            32  C8x C    16.5900  -12.0400
            33  C1a C    13.0900  -10.8500
            34  N5x N    16.5900  -18.9000
            35  C8y C    16.5900  -20.3000
            36  C8y C    17.7800  -21.0000
            37  C8y C    18.9700  -20.3000
            38  C8y C    18.9700  -18.9000
            39  C8x C    20.2300  -21.0000
            40  C8x C    21.4200  -20.3000
            41  C8x C    21.4200  -18.9000
            42  C8x C    20.2300  -18.2000
            43  C8x C    15.3300  -21.0000
            44  C8x C    15.3300  -22.4000
            45  C8x C    16.5900  -23.1000
            46  C8x C    17.7800  -22.4000
            47  C5a C    25.8300  -15.9600
            48  N1b N    24.6400  -16.6600
            49  O5a O    27.0200  -16.6600
            50  S4a S    24.6400  -18.0600
            51  O3c O    26.0400  -18.0600
            52  O3c O    23.2400  -18.0600
            53  C1y C    24.6400  -19.4600
            54  C1x C    23.9400  -20.6500
            55  C1x C    25.3400  -20.6500
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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