KEGG   DRUG: Vedroprevir
Entry
D10408                      Drug                                   

Name
Vedroprevir (USAN)
Formula
C45H60ClN7O9S
Exact mass
909.3862
Mol weight
910.5174
Structure
Class
Antiviral
 DG02001  NS3/4A inhibitor
Efficacy
Antiviral, Protease inhibitor
Comment
Treatment of hepatitis C
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 1098189-15-1
PubChem: 172232501
ChEMBL: CHEMBL2013174
LinkDB
KCF data

ATOM        63
            1   C1y C    35.2115  -22.0510
            2   C1x C    36.4016  -22.5410
            3   C1y C    37.3116  -21.5610
            4   N1y N    36.6116  -20.3709
            5   C1x C    35.3515  -20.6509
            6   C5a C    38.7117  -21.5610
            7   N1b N    39.4817  -20.4409
            8   O5a O    39.5517  -22.6810
            9   C1y C    42.7018  -19.4609
            10  C1z C    41.7918  -20.4409
            11  C1x C    42.9818  -20.7909
            12  C6a C    41.7918  -21.8410
            13  O6a O    40.7417  -22.5410
            14  O6a O    42.9818  -22.4710
            15  C8y C    32.4814  -24.6411
            16  C8y C    32.4814  -26.0411
            17  C8y C    33.6015  -24.0811
            18  C8x C    34.7915  -24.7111
            19  C8y C    34.7915  -26.1111
            20  N5x N    33.6015  -26.7411
            21  C8y C    35.9816  -26.8111
            22  O2a O    33.6015  -22.6810
            23  N5x N    37.1016  -26.0411
            24  C8x C    36.4016  -28.1412
            25  S2x S    37.8016  -28.1412
            26  C8y C    38.2216  -26.8812
            27  C1c C    40.7417  -26.8812
            28  N1b N    39.5517  -26.1811
            29  C1a C    41.9318  -26.1811
            30  C1a C    40.7417  -28.2112
            31  C8x C    31.2214  -23.9410
            32  C8x C    30.0314  -24.6411
            33  C8y C    30.0314  -26.0411
            34  C8y C    31.2214  -26.7411
            35  O2a O    28.8413  -26.7411
            36  C1b C    27.5813  -26.0411
            37  X   Cl   31.2214  -28.1412
            38  C1b C    26.3212  -26.7411
            39  N1y N    25.1312  -26.1111
            40  C1x C    25.1312  -24.7111
            41  C1x C    23.8711  -24.0110
            42  O2x O    22.6811  -24.7811
            43  C1x C    22.6811  -26.1111
            44  C1x C    23.8711  -26.8111
            45  C1b C    43.0518  -18.1308
            46  C1a C    44.4519  -18.1308
            47  C5a C    37.1699  -19.0870
            48  O5a O    38.5700  -19.0870
            49  C1c C    36.4137  -17.9337
            50  N1b N    35.0136  -17.9337
            51  C1d C    37.0816  -16.6970
            52  C1a C    38.4997  -16.7264
            53  C1a C    36.3679  -15.5384
            54  C1a C    37.7816  -15.4845
            55  C7a C    34.3050  -16.7064
            56  O7a O    32.9017  -16.7062
            57  O6a O    34.9937  -15.5138
            58  C1y C    32.1907  -17.9370
            59  C1x C    30.8014  -17.9259
            60  C1y C    30.3633  -19.2426
            61  C1y C    31.4801  -20.0662
            62  C1x C    32.6084  -19.2585
            63  C1x C    30.1277  -20.6262
BOND        70
            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     6   8 2
            8     9  10 1
            9    10  11 1
            10   11   9 1
            11   10  12 1 #Down
            12   12  13 2
            13   12  14 1
            14   10   7 1
            15   15  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   16  20 1
            21   19  21 1
            22   17  22 1
            23    1  22 1 #Up
            24    3   6 1 #Down
            25   21  23 1
            26   21  24 2
            27   24  25 1
            28   25  26 1
            29   23  26 2
            30   27  28 1
            31   26  28 1
            32   27  29 1
            33   27  30 1
            34   15  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   16  34 2
            39   33  35 1
            40   35  36 1
            41   34  37 1
            42   36  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   39  44 1
            50    9  45 1 #Down
            51   45  46 1
            52    4  47 1
            53   47  48 2
            54   49  47 1 #Up
            55   49  50 1
            56   49  51 1
            57   51  52 1
            58   51  53 1
            59   51  54 1
            60   50  55 1
            61   55  56 1
            62   55  57 2
            63   58  56 1 #Down
            64   58  59 1
            65   59  60 1
            66   60  61 1
            67   61  62 1
            68   58  62 1
            69   61  63 1
            70   60  63 1

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