KEGG   DRUG: LedipasvirHelp
Entry
D10442                      Drug                                   

Name
Ledipasvir (USAN)
Formula
C49H54F2N8O6
Exact mass
888.4134
Mol weight
888.9999
Structure
Mol fileKCF fileDB search
Simcomp 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 All DBs
KCF data Show

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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