KEGG   DRUG: Ciluprevir
Entry
D03501                      Drug                                   

Name
Ciluprevir (USAN/INN)
Formula
C40H50N6O8S
Exact mass
774.3411
Mol weight
774.9254
Structure
Simcomp
Class
Antiviral
 DG02001  NS3/4A inhibitor
Efficacy
Antiviral, Protease inhibitor
Comment
Treatment of Hepatitis C infection
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 300832-84-2
PubChem: 47205844
LigandBox: D03501
LinkDB
KCF data

ATOM        55
            1   C1y C    18.3667  -16.3472
            2   C1x C    19.5515  -16.9047
            3   C1y C    20.4575  -15.8593
            4   N1y N    19.7605  -14.6745
            5   C1x C    18.5061  -14.9533
            6   C5x C    21.8514  -15.8593
            7   N1x N    22.5483  -14.7442
            8   O5x O    21.8514  -13.4897
            9   C5x C    20.4575  -13.4897
            10  O5x O    22.6180  -17.0441
            11  C1x C    21.7817  -11.1201
            12  C1x C    20.3878  -11.1201
            13  C1y C    19.6909  -12.2352
            14  C1x C    24.4300  -11.0504
            15  C1x C    23.8028   -9.8656
            16  C1x C    22.4786   -9.8656
            17  C1y C    25.7542  -13.7685
            18  C2x C    26.5209  -12.4443
            19  C2x C    25.8239  -11.0504
            20  C1z C    24.7785  -14.7442
            21  C1x C    26.0330  -15.0927
            22  C6a C    24.8482  -16.1381
            23  O6a O    23.8028  -16.9047
            24  O6a O    26.0330  -16.7653
            25  C8y C    15.5789  -18.9955
            26  C8y C    15.5789  -20.3894
            27  C8y C    16.7637  -18.4380
            28  C8x C    17.9485  -19.0652
            29  C8y C    17.9485  -20.4591
            30  N5x N    16.7637  -21.0864
            31  C8y C    19.1333  -21.1560
            32  O2a O    16.7637  -17.0441
            33  N1b N    18.2970  -12.3049
            34  C7a C    17.6000  -11.0504
            35  O7a O    16.2062  -11.0504
            36  O6a O    18.2970   -9.8656
            37  C1y C    15.5789  -12.2352
            38  N5x N    20.2484  -20.3894
            39  C8x C    19.5515  -22.4802
            40  S2x S    20.9453  -22.4802
            41  C8y C    21.3635  -21.2257
            42  C1c C    23.8028  -21.2257
            43  N1b N    22.6180  -20.5288
            44  C1a C    24.9876  -20.5288
            45  C1a C    23.8028  -22.5499
            46  C1x C    14.2547  -12.2352
            47  C1x C    13.7669  -13.5594
            48  C1x C    14.8820  -14.3957
            49  C1x C    16.0668  -13.5594
            50  C8x C    14.3718  -18.2986
            51  C8x C    13.1646  -18.9955
            52  C8y C    13.1646  -20.3894
            53  C8x C    14.3718  -21.0864
            54  O2a O    11.9389  -21.0973
            55  C1a C    10.7390  -20.4046
BOND        61
            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  22 1 #Down
            21   22  23 2
            22   22  24 1
            23   20   7 1
            24   18  17 1
            25   25  26 1
            26   25  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   26  30 1
            31   29  31 1
            32   27  32 1
            33    1  32 1 #Up
            34    3   6 1
            35   16  15 1
            36   13  33 1 #Up
            37   33  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 1
            41   31  38 1
            42   31  39 2
            43   39  40 1
            44   40  41 1
            45   38  41 2
            46   42  43 1
            47   41  43 1
            48   42  44 1
            49   42  45 1
            50   37  46 1
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   37  49 1
            55   25  50 2
            56   50  51 1
            57   51  52 2
            58   52  53 1
            59   26  53 2
            60   52  54 1
            61   54  55 1

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