KEGG   DRUG: BeclabuvirHelp
Entry
D10610                      Drug                                   

Name
Beclabuvir (USAN/INN)
Formula
C36H45N5O5S
Exact mass
659.3141
Mol weight
659.838
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG02000  NS5B inhibitor
Remark
Chemical structure group: DG01824
Product (mixture): D10882<JP>
Efficacy
Antiviral, NS5B polymerase inhibitor
Comment
Treatment of hepatitis C infection
Target
NS5B [KO:K22472]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 958002-33-0
PubChem: 254741571
ChEMBL: CHEMBL3126842
PDB-CCD: 2N7[PDBj]
LinkDB All DBs
KCF data Show

ATOM        47
            1   C8x C    18.4800  -14.3500
            2   C8y C    18.4800  -15.7500
            3   C8x C    19.6700  -16.4500
            4   C8y C    20.9300  -15.7500
            5   C8y C    20.9300  -14.3500
            6   C8x C    19.6700  -13.6500
            7   N4y N    22.2600  -16.1700
            8   C8y C    23.0300  -15.0500
            9   C8y C    22.2600  -13.9300
            10  C5a C    17.2900  -16.4500
            11  N1b N    16.1000  -15.7500
            12  O5a O    17.2900  -17.8500
            13  S4a S    14.9100  -16.4500
            14  O3c O    13.8600  -15.4700
            15  O3c O    15.8900  -17.4300
            16  N1c N    13.8600  -17.4300
            17  C1a C    12.5300  -17.0800
            18  C1a C    14.2800  -18.7600
            19  C8y C    24.4300  -15.0500
            20  C8y C    25.3400  -16.1700
            21  C1x C    22.4700  -17.5000
            22  C1y C    24.9900  -17.5000
            23  C1z C    23.7300  -18.1300
            24  C1y C    22.7500  -12.6000
            25  C1x C    24.1500  -12.3200
            26  C1x C    24.5700  -10.9900
            27  C1x C    23.6600   -9.9400
            28  C1x C    22.2600  -10.2200
            29  C1x C    21.7700  -11.5500
            30  C8x C    26.7400  -15.9600
            31  C8y C    27.2300  -14.6300
            32  C8x C    26.3200  -13.5100
            33  C8x C    24.9200  -13.7200
            34  C5a C    23.7300  -19.5300
            35  O5a O    22.5400  -20.2300
            36  O2a O    28.6300  -14.4200
            37  C1a C    29.4700  -15.5400
            38  C1x C    24.9200  -18.8300
            39  N1y N    28.2100  -22.6100
            40  C1x C    27.2300  -21.1400
            41  C1x C    27.2300  -22.1200
            42  C1y C    25.8300  -21.1400
            43  C1y C    25.7600  -22.1200
            44  N1y N    24.9900  -20.3000
            45  C1x C    24.8500  -21.7700
            46  C1x C    24.2900  -22.8200
            47  C1a C    29.2600  -23.5200
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    2  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   13  15 2
            16   13  16 1
            17   16  17 1
            18   16  18 1
            19   19  20 2
            20    7  21 1
            21   20  22 1
            22    8  19 1
            23   21  23 1
            24   22  23 1
            25    7   8 1
            26    9  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   20  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   19  33 1
            38   23  34 1
            39   34  35 2
            40   31  36 1
            41   36  37 1
            42   23  38 1 #Down
            43   22  38 1 #Down
            44   40  42 1
            45   41  43 1
            46   42  44 1
            47   42  45 1
            48   43  46 1
            49   43  44 1
            50   45  46 1
            51   39  40 1
            52   39  41 1
            53   39  47 1
            54   34  44 1

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