KEGG   DRUG: PibrentasvirHelp
Entry
D10816                      Drug                                   

Name
Pibrentasvir (JAN/USAN/INN)
Formula
C57H65F5N10O8
Exact mass
1112.4907
Mol weight
1113.1802
Structure
Mol fileKCF fileDB search
Class
Antiviral
 DG01999  NS5A inhibitor
Remark
Product (mixture): D11014<JP/US>
Efficacy
Antiviral, NS5A inhibitor
Comment
Treatment of HCV infection
Target
HCV NS5A [KO:K22275]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 1353900-92-1
PubChem: 319902616
ChEMBL: CHEMBL3545123
LinkDB All DBs
KCF data Show

ATOM        80
            1   C1y C    11.7600  -17.1500
            2   C1x C    12.1800  -18.4800
            3   C1x C    13.5800  -18.4800
            4   C1y C    14.0000  -17.1500
            5   N1y N    12.8800  -16.3100
            6   C8y C    12.8800  -14.9100
            7   C8x C    14.0700  -14.2100
            8   C8y C    14.0700  -12.8100
            9   C8y C    12.8800  -12.1100
            10  C8y C    11.6900  -12.8100
            11  C8x C    11.6900  -14.2100
            12  N1y N    12.8800  -10.7100
            13  C1x C    14.0700  -10.0100
            14  C1x C    14.0700   -8.6100
            15  C1y C    12.8800   -7.9100
            16  C1x C    11.6900   -8.6100
            17  C1x C    11.6900  -10.0100
            18  C8y C    12.8800   -6.5100
            19  C8x C    14.0700   -5.8100
            20  C8x C    14.0700   -4.4100
            21  C8y C    12.8800   -3.7100
            22  C8x C    11.6900   -4.4100
            23  C8x C    11.6900   -5.8100
            24  X   F    12.8800   -2.3100
            25  X   F    15.3300  -12.1100
            26  X   F    10.5000  -12.1100
            27  C8y C    15.3300  -16.7300
            28  C8y C    10.3600  -16.7300
            29  C8x C    10.3600  -15.3300
            30  C8y C     9.1700  -14.7000
            31  C8y C     7.9800  -15.4000
            32  C8x C     7.9800  -16.8000
            33  C8y C     9.2400  -17.5000
            34  X   F     9.2400  -18.9000
            35  N5x N     8.8200  -13.2300
            36  C8y C     7.4200  -13.2300
            37  N4x N     6.9300  -14.4900
            38  C1y C     6.7200  -12.0400
            39  N1y N     7.2100  -10.7100
            40  C1x C     6.0900   -9.8700
            41  C1x C     4.9700  -10.6400
            42  C1x C     5.3900  -12.0400
            43  C5a C     8.4000  -10.0100
            44  O5a O     9.5900  -10.7100
            45  C1c C     8.4000   -8.6100
            46  N1b N     9.5900   -7.9100
            47  C1c C     7.2100   -7.9100
            48  C7a C     9.5900   -6.5100
            49  O6a O    10.7800   -5.8100
            50  O7a O     8.4000   -5.8100
            51  C1a C     8.4000   -4.4100
            52  O2a O     6.0200   -8.6100
            53  C1a C     7.2100   -6.5100
            54  C1a C     4.8300   -7.9100
            55  C8x C    15.3300  -15.2600
            56  C8y C    16.5200  -14.6300
            57  C8y C    17.7100  -15.3300
            58  C8x C    17.7100  -16.7300
            59  C8y C    16.4500  -17.4300
            60  X   F    16.4500  -18.9000
            61  N5x N    16.8700  -13.1600
            62  C8y C    18.2700  -13.1600
            63  N4x N    18.7600  -14.4200
            64  C1y C    18.9700  -11.9700
            65  N1y N    18.4800  -10.6400
            66  C1x C    19.6700   -9.8000
            67  C1x C    20.7900  -10.5700
            68  C1x C    20.3700  -11.9700
            69  C5a C    17.2900   -9.9400
            70  O5a O    16.1000  -10.6400
            71  C1c C    17.2900   -8.5400
            72  N1b N    16.1000   -7.8400
            73  C1c C    18.4800   -7.8400
            74  C7a C    16.1000   -6.4400
            75  O6a O    14.9100   -5.6700
            76  O7a O    17.2900   -5.6700
            77  C1a C    17.2900   -4.2700
            78  O2a O    19.7400   -8.5400
            79  C1a C    18.4800   -6.4400
            80  C1a C    20.9300   -7.8400
BOND        89
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28    8  25 1
            29   10  26 1
            30    4  27 1 #Up
            31    1  28 1 #Down
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   33  34 1
            39   30  35 1
            40   35  36 2
            41   36  37 1
            42   31  37 1
            43   38  36 1 #Down
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   38  42 1
            49   43  44 2
            50   43  39 1
            51   43  45 1
            52   45  46 1 #Down
            53   45  47 1
            54   46  48 1
            55   48  49 2
            56   48  50 1
            57   50  51 1
            58   47  52 1 #Down
            59   47  53 1
            60   52  54 1
            61   27  55 2
            62   55  56 1
            63   56  57 2
            64   57  58 1
            65   58  59 2
            66   59  60 1
            67   56  61 1
            68   61  62 2
            69   62  63 1
            70   57  63 1
            71   64  62 1 #Up
            72   64  65 1
            73   65  66 1
            74   66  67 1
            75   67  68 1
            76   64  68 1
            77   69  70 2
            78   69  65 1
            79   69  71 1
            80   71  72 1 #Up
            81   71  73 1
            82   72  74 1
            83   74  75 2
            84   74  76 1
            85   76  77 1
            86   73  78 1 #Up
            87   73  79 1
            88   78  80 1
            89   59  27 1

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