KEGG   DRUG: D10087Help
Entry
D10087                      Drug                                   

Name
Alisporivir (USAN)
Formula
C63H113N11O12
Exact mass
1215.857
Mol weight
1216.6378
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antiviral, chronic hepatitis C [DS:H00413]
Comment
Cyclosporine [DR:D00184] derivative
Target
cyclophilin inhibitor [EC:5.2.1.8]
Other DBs
CAS: 
254435-95-5
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        86
            1   C1c C    15.5050  -19.1241
            2   C1a C    18.1201  -20.4776
            3   N1c N    18.1201  -19.1241
            4   C5a C    16.9479  -18.4473
            5   O5a O    20.4645  -20.2069
            6   C5a C    20.4645  -19.1241
            7   C1c C    19.2923  -18.4473
            8   C1b C    22.8089  -21.0867
            9   C1c C    22.8089  -19.1241
            10  N1c N    21.6367  -18.4473
            11  N1c N    25.1533  -19.1241
            12  C5a C    23.9811  -18.4473
            13  C5a C    27.4977  -19.1241
            14  C1c C    26.3255  -18.4473
            15  O5a O    28.6699  -21.1544
            16  C5a C    29.8421  -20.4776
            17  C1c C    29.8421  -19.1241
            18  N1c N    28.6699  -18.4473
            19  O5a O    28.6699  -23.2524
            20  C5a C    29.8421  -23.9292
            21  C1c C    31.0143  -23.2524
            22  N1b N    31.0143  -21.1544
            23  O5a O    27.4977  -23.9292
            24  C5a C    27.4977  -25.2827
            25  C1c C    28.6699  -25.9595
            26  N1c N    29.8421  -25.2827
            27  C1c C    25.1533  -23.9292
            28  C1c C    25.1533  -25.2827
            29  N1c N    26.3255  -25.9595
            30  N1b N    22.8089  -25.2827
            31  C5a C    23.9811  -25.9595
            32  O5a O    20.4645  -24.1322
            33  C5a C    20.4645  -25.2827
            34  C1c C    21.6367  -25.9595
            35  C1b C    18.1201  -23.2524
            36  C1c C    18.1201  -25.2827
            37  N1c N    19.2923  -25.9595
            38  N1b N    15.7757  -25.2827
            39  C5a C    16.9479  -25.9595
            40  O5a O    27.4977  -20.4775
            41  O5a O    16.9479  -17.2293
            42  C1b C    19.2923  -16.3493
            43  C1c C    18.1221  -15.6737
            44  C1a C    18.1229  -14.3192
            45  C1a C    16.9670  -16.3402
            46  C1a C    21.6367  -17.0941
            47  C1c C    21.6406  -21.7613
            48  O5a O    23.9811  -17.0939
            49  C1c C    26.3255  -16.7554
            50  C1a C    25.1591  -16.0820
            51  C1a C    27.5035  -16.0752
            52  C1a C    28.6699  -17.0942
            53  C1a C    28.6699  -27.3126
            54  C1b C    26.3255  -27.3130
            55  C1a C    25.1591  -27.9864
            56  C1a C    26.3474  -23.2394
            57  C1a C    24.0034  -23.2651
            58  O5a O    23.9811  -27.3129
            59  C1c C    21.6367  -27.3127
            60  C1a C    22.8290  -28.0014
            61  C1a C    20.4847  -27.9781
            62  C1a C    19.2923  -27.3130
            63  C1c C    19.3104  -22.5650
            64  O5a O    16.9479  -27.3128
            65  C1a C    14.6035  -18.4473
            66  C1c C    15.7757  -23.9292
            67  C1a C    16.9479  -23.2524
            68  C5a C    14.6035  -23.2524
            69  O5a O    13.4477  -23.9199
            70  N1b N    14.6034  -21.1546
            71  C1a C    20.4867  -21.0949
            72  C1a C    21.6405  -23.1168
            73  C1c C    31.0221  -18.4428
            74  O1a O    32.1819  -19.1125
            75  C1c C    31.0221  -17.0939
            76  C1a C    29.8356  -16.4088
            77  C1b C    32.1799  -16.4253
            78  C2b C    33.3287  -17.0886
            79  C2b C    34.4801  -16.4237
            80  C1a C    35.6302  -17.0878
            81  C1b C    32.1780  -23.9243
            82  C1a C    33.3297  -23.2593
            83  C1a C    31.0221  -25.9640
            84  C1a C    20.4756  -23.2376
            85  C1a C    19.3101  -21.2222
            86  C1a C    25.1531  -20.5098
BOND        86
            1     2   3 1
            2     3   4 1
            3     1   4 1
            4     5   6 2
            5     6   7 1
            6     3   7 1
            7     9   8 1 #Down
            8     9  10 1
            9     6  10 1
            10   11  12 1
            11    9  12 1
            12   13  14 1
            13   11  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 1 #Up
            17   13  18 1
            18   19  20 2
            19   20  21 1
            20   21  22 1
            21   16  22 1
            22   23  24 2
            23   24  25 1
            24   25  26 1
            25   20  26 1
            26   28  27 1 #Down
            27   28  29 1
            28   24  29 1
            29   30  31 1
            30   28  31 1
            31   32  33 2
            32   33  34 1
            33   30  34 1
            34   36  35 1 #Down
            35   36  37 1
            36   33  37 1
            37   38  39 1
            38   36  39 1
            39   13  40 2
            40    4  41 2
            41    7  42 1 #Up
            42   42  43 1
            43   43  44 1
            44   43  45 1
            45   10  46 1
            46    8  47 1
            47   12  48 2
            48   14  49 1 #Up
            49   49  50 1
            50   49  51 1
            51   18  52 1
            52   25  53 1 #Down
            53   29  54 1
            54   54  55 1
            55   27  56 1
            56   27  57 1
            57   31  58 2
            58   34  59 1 #Up
            59   59  60 1
            60   59  61 1
            61   37  62 1
            62   35  63 1
            63   39  64 2
            64    1  65 1 #Down
            65   38  66 1
            66   66  67 1 #Down
            67   66  68 1
            68   68  69 2
            69   68  70 1
            70    1  70 1
            71   47  71 1
            72   47  72 1
            73   17  73 1
            74   73  74 1 #Up
            75   73  75 1
            76   75  76 1 #Down
            77   75  77 1
            78   77  78 1
            79   78  79 2
            80   79  80 1
            81   21  81 1 #Up
            82   81  82 1
            83   26  83 1
            84   63  84 1
            85   63  85 1
            86   11  86 1

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