KEGG   DRUG: D09885Help
Entry
D09885                      Drug                                   

Name
Danoprevir sodium (USAN)
Formula
C35H46FN5O9S. Na
Exact mass
754.2898
Mol weight
754.821
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of hepatitis C
Target
NS3/4A protease inhibitor
Structure map
Antiviral agents
Other DBs
CAS: 
916826-48-7
PubChem: 
LigandBox: 
KCF data Show

ATOM        52
            1   Z   Na   25.5788  -32.7853
            2   C1y C    23.8000  -26.8100
            3   C1x C    24.9900  -27.3000
            4   C1y C    25.9000  -26.3200
            5   N1y N    25.2000  -25.1300
            6   C1x C    23.9400  -25.4100
            7   C5x C    27.3000  -26.3200
            8   N1x N    28.0000  -25.2000
            9   O5x O    27.3000  -23.9400
            10  C5x C    25.9000  -23.9400
            11  O5x O    28.0700  -27.4400
            12  C1x C    27.2300  -21.5600
            13  C1x C    25.8300  -21.5600
            14  C1y C    25.1300  -22.6800
            15  C1x C    29.8900  -21.4900
            16  C1x C    29.2600  -20.3000
            17  C1x C    27.9300  -20.3000
            18  C1y C    31.2200  -24.2200
            19  C2x C    31.9900  -22.8900
            20  C2x C    31.2900  -21.4900
            21  C1z C    30.2400  -25.2000
            22  C1x C    31.5000  -25.5500
            23  C5a C    30.3100  -26.6000
            24  N1b N    29.2600  -27.3000
            25  O5a O    31.5000  -27.2300
            26  C7a C    22.1900  -28.8400
            27  O6a O    23.3800  -29.4700
            28  O7a O    22.1900  -27.4400
            29  N1b N    23.7300  -22.6800
            30  C7a C    23.0300  -21.4900
            31  O7a O    21.7000  -21.4900
            32  O6a O    23.7300  -20.3000
            33  C1d C    21.0700  -22.6800
            34  C1a C    19.7400  -22.6800
            35  C1a C    21.5600  -24.0100
            36  N1y N    21.0000  -29.5400
            37  C1x C    19.6700  -29.0500
            38  C8y C    18.7600  -30.1000
            39  C8y C    19.5300  -31.2900
            40  C1x C    20.8600  -30.9400
            41  C8x C    17.3600  -30.1000
            42  C8x C    16.7300  -31.2900
            43  C8x C    17.4300  -32.5500
            44  C8y C    18.8300  -32.5500
            45  X   F    19.5300  -33.7400
            46  S4a S    29.2600  -28.7000
            47  C1y C    29.2600  -30.1000
            48  O3c O    30.6600  -28.7000
            49  O3c O    27.8600  -28.7000
            50  C1x C    28.5600  -31.2900
            51  C1x C    29.9600  -31.2900
            52  C1a C    20.3700  -23.8700
BOND        56
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     7   8 1
            7     9  10 2
            8     5  10 1
            9     7  11 2
            10   12  13 1
            11   13  14 1
            12   14  10 1
            13   15  16 1
            14   12  17 1
            15   19  20 2
            16   15  20 1
            17   18  21 1
            18   21  22 1
            19   22  18 1
            20   21  23 1 #Down
            21   23  24 1
            22   23  25 2
            23   21   8 1
            24   19  18 1
            25   26  27 2
            26   26  28 1
            27    2  28 1 #Up
            28    4   7 1
            29   17  16 1
            30   14  29 1 #Up
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 1
            35   33  34 1
            36   33  35 1
            37   26  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   36  40 1
            43   38  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   39  44 1
            48   44  45 1
            49   24  46 1
            50   46  47 1
            51   46  48 2
            52   46  49 2
            53   50  51 1
            54   51  47 1
            55   47  50 1
            56   33  52 1

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