KEGG   DRUG: Voxilaprevir
Entry
D10899                      Drug                                   
Name
Voxilaprevir (USAN/INN)
Formula
C40H52F4N6O9S
Exact mass
868.3453
Mol weight
868.9343
Structure
Simcomp
Class
Antiviral
 DG03198  Anti-HCV agent
  DG02001  HCV NS3/4A protease inhibitor
Remark
Product (mixture): D10900<US>
Efficacy
Antiviral
Comment
Treatment of hepatitis C viral infection
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Interaction
Brite
Drug groups [BR:br08330]
 Antiviral
  DG03198  Anti-HCV agent
   DG02001  HCV NS3/4A protease inhibitor
    D10899  Voxilaprevir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    D10899  Voxilaprevir (USAN/INN)
Other DBs
CAS: 1535212-07-7
PubChem: 340650303
PDB-CCD: L9P[PDBj]
LinkDB
KCF data

ATOM        60
            1   C1y C    21.1400  -25.6200
            2   C1y C    21.1400  -27.0200
            3   O7x O    22.3300  -27.7200
            4   C1x C    23.5900  -25.6200
            5   C1x C    22.3300  -24.9200
            6   C1x C    25.9700  -25.6200
            7   C1x C    24.7800  -24.9200
            8   O2x O    27.2300  -27.7200
            9   C8y C    28.4200  -27.0200
            10  C8y C    28.4200  -25.6200
            11  C1z C    27.2300  -24.9200
            12  N5x N    29.6100  -27.7200
            13  C8y C    30.8700  -27.0200
            14  C8y C    30.8700  -25.6200
            15  N5x N    29.6100  -24.9200
            16  C8x C    32.0600  -27.7200
            17  C8y C    33.2500  -27.0200
            18  C8x C    33.2500  -25.6200
            19  C8x C    32.0600  -24.9200
            20  X   F    27.9300  -23.7300
            21  X   F    26.5300  -23.7300
            22  C1x C    19.9500  -26.3200
            23  C7x C    22.3300  -29.1200
            24  O6a O    21.0700  -29.8200
            25  C1d C    22.2600  -31.9200
            26  C1y C    23.5200  -31.2200
            27  N1x N    23.5200  -29.8200
            28  C1a C    21.0700  -31.2200
            29  C1a C    22.2600  -33.3200
            30  C1a C    21.0700  -32.6200
            31  C5x C    24.7100  -31.9200
            32  O5x O    24.7100  -33.3200
            33  C1y C    27.2300  -29.4700
            34  C1x C    25.9000  -29.8900
            35  N1y N    25.9000  -31.2900
            36  C1y C    27.2300  -31.7100
            37  C1y C    28.0700  -30.5900
            38  O2a O    34.4400  -27.7200
            39  C1a C    35.6300  -27.0200
            40  C1b C    29.4700  -30.5900
            41  C1a C    30.1700  -29.4000
            42  C1z C    30.9400  -32.4800
            43  C5a C    32.1300  -31.7800
            44  N1b N    33.3200  -32.5500
            45  O5a O    32.1300  -30.3100
            46  C1x C    30.2400  -33.6700
            47  C1y C    31.5700  -33.6700
            48  S4a S    34.7200  -31.8500
            49  C1z C    35.8400  -32.6900
            50  O3c O    35.3500  -30.6600
            51  O3c O    33.9500  -30.6600
            52  C1x C    37.1700  -32.6900
            53  C1x C    36.6100  -31.4300
            54  C5a C    28.4200  -32.4800
            55  N1b N    29.7500  -31.9200
            56  O5a O    28.4200  -33.8800
            57  C1a C    35.8400  -34.0900
            58  C1c C    32.7600  -34.3700
            59  X   F    33.9500  -33.6700
            60  X   F    32.7600  -35.7700
BOND        66
            1     1   2 1
            2     2   3 1 #Down
            3     4   5 1
            4     1   5 1 #Up
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   11  20 1
            22   11  21 1
            23   22   2 1
            24    1  22 1
            25    3  23 1
            26   23  24 2
            27   26  25 1 #Down
            28   26  27 1
            29   23  27 1
            30   25  28 1
            31   25  29 1
            32   25  30 1
            33   26  31 1
            34   31  32 2
            35   33   8 1 #Down
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  33 1
            40   33  34 1
            41   31  35 1
            42   17  38 1
            43   38  39 1
            44   37  40 1 #Up
            45   40  41 1
            46   42  43 1 #Down
            47   43  44 1
            48   43  45 2
            49   42  46 1
            50   42  47 1
            51   46  47 1
            52   44  48 1
            53   48  49 1
            54   48  50 2
            55   48  51 2
            56   49  52 1
            57   49  53 1
            58   53  52 1
            59   54  55 1
            60   54  56 2
            61   42  55 1 #Up
            62   49  57 1
            63   36  54 1 #Up
            64   47  58 1 #Down
            65   58  59 1
            66   58  60 1

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