KEGG   DRUG: Ledipasvir
Entry
D10442                      Drug                                   

Name
Ledipasvir (USAN)
Formula
C49H54F2N8O6
Exact mass
888.4134
Mol weight
888.9999
Structure
Simcomp
Class
Antiviral
 DG01999  NS5A inhibitor
Remark
Chemical structure group: DG01818
Product (mixture): D10578<JP/US>
Efficacy
Antiviral, NS5A inhibitor
Comment
Treatment of chronic hepatitis C infection
Target
HCV NS5A [KO:K22275]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 1256388-51-8
PubChem: 172232535
ChEBI: 85089
ChEMBL: CHEMBL2374220
LinkDB
KCF data

ATOM        65
            1   C8y C    19.0400  -16.7300
            2   C8y C    19.4600  -18.1300
            3   C8y C    20.8600  -18.1300
            4   C8y C    21.2800  -16.8000
            5   C1z C    20.1600  -15.9600
            6   C8x C    21.7000  -19.1800
            7   C8x C    23.1000  -18.9700
            8   C8y C    23.5900  -17.6400
            9   C8x C    22.6800  -16.5900
            10  C8x C    17.6400  -16.4500
            11  C8y C    16.7300  -17.4300
            12  C8x C    17.0800  -18.7600
            13  C8x C    18.4800  -19.1100
            14  X   F    21.2100  -14.9800
            15  X   F    19.1800  -14.9800
            16  C8x C    24.7800  -15.5400
            17  C8y C    24.7800  -16.9400
            18  C8x C    25.9700  -17.6400
            19  C8y C    27.2300  -16.9400
            20  C8y C    27.2300  -15.5400
            21  C8x C    25.9700  -14.8400
            22  N5x N    28.5600  -17.3600
            23  C8y C    29.3300  -16.2400
            24  N4x N    28.5600  -15.1200
            25  C1y C    30.7300  -16.2400
            26  C1y C    31.4300  -17.4300
            27  C1x C    32.8300  -17.4300
            28  C1x C    33.5300  -16.2400
            29  C1y C    32.8300  -15.0500
            30  N1y N    31.4300  -15.0500
            31  C5a C    30.7300  -13.8600
            32  O5a O    29.3300  -13.8600
            33  C1c C    31.4300  -12.6700
            34  C1c C    32.8300  -12.6700
            35  N1b N    30.7300  -11.4800
            36  C1a C    33.5300  -13.8600
            37  C1a C    33.5300  -11.4800
            38  C7a C    29.3300  -11.4800
            39  O7a O    28.6300  -10.2900
            40  O6a O    28.6300  -12.6700
            41  C1a C    27.2300  -10.2900
            42  C1x C    31.6400  -15.9600
            43  N4x N    13.5800  -15.6800
            44  C8y C    13.1600  -17.0100
            45  N5x N    14.2800  -17.8500
            46  C8y C    15.4000  -17.0100
            47  C8x C    14.9800  -15.6800
            48  C1y C    11.8300  -17.4300
            49  C1x C    10.5000  -16.9400
            50  C1z C     9.6600  -18.0600
            51  C1x C    10.5000  -19.2500
            52  N1y N    11.8300  -18.8300
            53  C5a C    12.9500  -19.6700
            54  O5a O    14.2100  -19.1100
            55  C1c C    12.9500  -21.0700
            56  C1c C    11.7600  -21.7700
            57  C1a C    10.5700  -21.0700
            58  C1a C    11.7600  -23.1700
            59  N1b N    14.1400  -21.7700
            60  C7a C    15.4000  -21.0700
            61  O7a O    16.5900  -21.8400
            62  O6a O    15.4000  -19.6700
            63  C1a C    17.7800  -21.1400
            64  C1x C     8.4700  -18.8300
            65  C1x C     8.4700  -17.4300
BOND        74
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    2  13 2
            16    5  14 1
            17    5  15 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   20  24 1
            28   25  23 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   30  31 1
            36   31  32 2
            37   33  31 1
            38   33  34 1 #Up
            39   33  35 1
            40   34  36 1
            41   34  37 1
            42   35  38 1
            43   38  39 1
            44   38  40 2
            45   39  41 1
            46   26  42 1 #Up
            47   29  42 1 #Up
            48   17   8 1
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   46  47 2
            53   43  47 1
            54   46  11 1
            55   48  44 1 #Up
            56   48  49 1
            57   49  50 1
            58   50  51 1
            59   51  52 1
            60   48  52 1
            61   52  53 1
            62   53  54 2
            63   55  53 1
            64   55  56 1 #Up
            65   56  57 1
            66   56  58 1
            67   55  59 1
            68   59  60 1
            69   60  61 1
            70   60  62 2
            71   61  63 1
            72   64  50 1
            73   65  64 1
            74   50  65 1

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