KEGG   DRUG: Deldeprevir
Entry
D10393                      Drug                                   

Name
Deldeprevir (USAN);
Neceprevir
Formula
C45H56F2N6O8S2
Exact mass
910.3569
Mol weight
911.0883
Structure
Simcomp
Class
Antiviral
 DG02001  NS3/4A inhibitor
Remark
Chemical structure group: DG01816
Efficacy
Antiviral, Protease inhibitor
Comment
Treatment of Hepatitis C
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 1229626-28-1
PubChem: 172232486
LinkDB
KCF data

ATOM        63
            1   C1x C    19.8750  -11.6778
            2   C1x C    18.4612  -11.6778
            3   C1y C    17.7542  -12.8796
            4   C5x C    18.4612  -14.0814
            5   O5x O    19.8750  -14.0814
            6   C1y C    24.1874  -14.3642
            7   C2x C    24.6822  -12.8796
            8   C2x C    23.9753  -11.6778
            9   N1y N    17.7542  -15.2832
            10  C1y C    18.4612  -16.4850
            11  C5x C    19.8750  -16.4850
            12  N1x N    20.7941  -15.2832
            13  C1x C    16.4110  -15.5660
            14  C1y C    16.2696  -16.9091
            15  C1x C    17.5422  -17.4747
            16  O5x O    20.5113  -17.6161
            17  C1z C    23.1270  -15.2832
            18  C1x C    24.3994  -15.7074
            19  C5a C    23.1270  -16.6971
            20  O5a O    21.9252  -17.3333
            21  N1b N    24.3287  -17.3333
            22  S4a S    25.5305  -16.6971
            23  O3c O    26.5909  -17.3333
            24  O3c O    25.5305  -15.2832
            25  C1y C    26.6616  -15.9901
            26  C1x C    28.0755  -15.8487
            27  C1x C    27.2272  -14.7176
            28  O2a O    15.0678  -17.6161
            29  C8y C    15.0678  -19.0300
            30  C8y C    14.0074  -19.6662
            31  C8y C    14.0074  -21.0801
            32  N5x N    15.0678  -21.7870
            33  C8y C    16.2696  -21.0801
            34  C8x C    16.2696  -19.6662
            35  C8x C    12.7349  -19.0300
            36  C8x C    11.5331  -19.6662
            37  C8y C    11.5331  -21.0801
            38  C8y C    12.7349  -21.7870
            39  C1a C    12.7349  -23.1302
            40  O2a O    10.3313  -21.7870
            41  C1a C     9.2002  -21.0801
            42  C8y C    17.4715  -21.7870
            43  C8x C    17.9663  -23.0595
            44  S2x S    19.3802  -23.0595
            45  C8y C    19.8043  -21.7870
            46  N5x N    18.6026  -20.9387
            47  C1a C    22.0665  -21.7870
            48  C1c C    20.8648  -21.0801
            49  C1a C    20.8648  -19.6662
            50  C1b C    16.3403  -12.8796
            51  C5a C    15.6333  -11.6552
            52  N1y N    14.2196  -11.6552
            53  O5a O    16.3306  -10.4478
            54  C1x C    13.5223  -10.4477
            55  C1z C    12.1084  -10.4479
            56  C1x C    11.4017  -11.6725
            57  C1x C    12.0989  -12.8798
            58  C1x C    13.5128  -12.8797
            59  X   F    12.8006   -9.2487
            60  C1x C    22.5614  -11.6893
            61  C1x C    21.8395  -10.4621
            62  C1x C    20.5820  -10.4534
            63  X   F    10.7084  -10.4479
BOND        70
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     6   7 1 #Down
            6     7   8 2
            7     4   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   11  16 2
            16    6  17 1
            17   17  18 1
            18   18   6 1
            19   17  12 1 #Up
            20   17  19 1 #Down
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
            27   26  27 1
            28   27  25 1
            29   25  26 1
            30   14  28 1 #Up
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   31  38 1
            43   38  39 1
            44   37  40 1
            45   40  41 1
            46   33  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 1
            50   45  46 2
            51   42  46 1
            52   47  48 1
            53   48  45 1
            54   48  49 1
            55    3  50 1 #Up
            56   50  51 1
            57   51  52 1
            58   51  53 2
            59   52  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   52  58 1
            65   55  59 1
            66    8  60 1
            67   60  61 1
            68    1  62 1
            69   62  61 1
            70   55  63 1

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