KEGG   DRUG: DeleobuvirHelp
Entry
D10554                      Drug                                   

Name
Deleobuvir (USAN/INN)
Formula
C34H33BrN6O3
Exact mass
652.1798
Mol weight
653.5682
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG02000  NS5B inhibitor
Remark
Chemical structure group: DG01828
Efficacy
Antiviral, NS5B polymerase inhibitor
Comment
Treatment of hepatitis C infection
Target
NS5B [KO:K22472]
  Pathway
ko05160  Hepatitis C
Other DBs
CAS: 863884-77-9
PubChem: 254741516
LinkDB All DBs
KCF data Show

ATOM        44
            1   C8y C    14.1689  -14.9449
            2   C8y C    14.1689  -16.3477
            3   C8x C    15.3613  -17.0492
            4   C8x C    16.6239  -16.3477
            5   C8y C    16.6239  -14.9449
            6   C8x C    15.3613  -14.2435
            7   N4y N    12.8362  -14.5240
            8   C8y C    11.9945  -15.6463
            9   C8y C    12.8362  -16.7686
            10  C8y C    10.5916  -15.6463
            11  N5x N     9.8902  -14.4539
            12  C8x C     8.4873  -14.4539
            13  C8y C     7.7859  -15.6463
            14  C8x C     8.4873  -16.8387
            15  N5x N     9.8902  -16.8387
            16  X   Br    6.3830  -15.6463
            17  C1y C    12.4153  -18.1013
            18  C1x C    11.0826  -18.5222
            19  C1x C    11.0826  -19.9250
            20  C1x C    12.4153  -20.3459
            21  C1x C    13.2570  -19.2236
            22  C1a C    12.4153  -13.1913
            23  C5a C    17.8163  -14.2435
            24  N1b N    19.0087  -14.9449
            25  O5a O    17.8163  -12.8406
            26  C1z C    20.2012  -14.2435
            27  C8y C    21.3936  -14.9449
            28  C1x C    19.2893  -13.2615
            29  C1x C    21.2533  -13.3316
            30  C1x C    20.2713  -12.2795
            31  C8y C    23.5680  -14.2435
            32  C8y C    23.5680  -15.6463
            33  C8x C    24.7605  -16.3477
            34  C8x C    26.0230  -15.6463
            35  C8y C    26.0230  -14.2435
            36  C8x C    24.7605  -13.5420
            37  N5x N    22.2353  -13.8226
            38  N4y N    22.2353  -16.0672
            39  C1a C    21.8145  -17.3999
            40  C2b C    27.2321  -13.5320
            41  C2b C    28.4443  -14.2187
            42  C6a C    29.6671  -13.4989
            43  O6a O    30.8787  -14.1846
            44  O6a O    29.6548  -12.0691
BOND        50
            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     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25    7  22 1
            26    5  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   26  27 1
            31   28  26 1
            32   29  30 1
            33   28  30 1
            34   26  29 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   31  37 1
            42   37  27 2
            43   32  38 1
            44   38  39 1
            45   38  27 1
            46   35  40 1
            47   40  41 2
            48   41  42 1
            49   42  43 1
            50   42  44 2

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