KEGG   DRUG: D10081Help
Entry
D10081                      Drug                                   

Name
Simeprevir (JAN/USAN);
Olysio (TN)
Formula
C38H47N5O7S2
Exact mass
749.2917
Mol weight
749.9391
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of hepatitis C [DS:H00413]
Remark
ATC code: 
Drug group: 
Comment
Macrocyclic antivirus
Direct-acting antiviral (DAA)
Target
NS3/NS4A protease inhibitor [CPD:C18290 C18291]
  Pathway
ko05160  Hepatitis C  
 
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE14 Simeprevir
      D10081  Simeprevir (JAN/USAN)
USP drug classification [BR:br08302]
 Antivirals
  Anti-hepatitis C (HCV) Agents
   Simeprevir
    D10081  Simeprevir (JAN/USAN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HCV agents
   Protease inhibitor (PI)
    NS3/NS4A protease inhibitor
     Simeprevir
      D10081  Simeprevir (USAN)
BRITE hierarchy
Other DBs
CAS: 
923604-59-5
PubChem: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        52
            1   C1x C    22.5487  -11.1349
            2   C1x C    21.1482   -9.9445
            3   C1x C    19.8879  -11.1349
            4   C1x C    18.4874  -11.1349
            5   N1y N    17.7872  -12.3253
            6   C5x C    18.4874  -13.5156
            7   O5x O    19.8879  -13.5156
            8   C1y C    24.1592  -13.7957
            9   C2x C    24.6493  -12.3253
            10  C2x C    23.9491  -11.1349
            11  C1y C    17.7872  -14.7060
            12  C1y C    18.4874  -15.8964
            13  C5x C    19.8879  -15.8964
            14  N1x N    20.7981  -14.7060
            15  C1a C    16.3868  -12.3253
            16  C1x C    16.4568  -14.9861
            17  C1y C    16.3168  -16.3165
            18  C1x C    17.5772  -16.8767
            19  O5x O    20.5180  -17.0167
            20  C1z C    23.1088  -14.7060
            21  C1x C    24.3692  -15.1261
            22  C5a C    23.1088  -16.1064
            23  O5a O    21.9185  -16.7366
            24  N1b N    24.2992  -16.7366
            25  S4a S    25.4896  -16.1064
            26  O3c O    26.5399  -16.7366
            27  O3c O    25.4896  -14.7060
            28  C1y C    26.6099  -15.4062
            29  C1x C    28.0103  -15.2662
            30  C1x C    27.1701  -14.1458
            31  O2a O    15.1264  -17.0167
            32  C8y C    15.1264  -18.4171
            33  C8y C    14.0761  -19.0473
            34  C8y C    14.0761  -20.4478
            35  N5x N    15.1264  -21.1480
            36  C8y C    16.3168  -20.4478
            37  C8x C    16.3168  -19.0473
            38  C8x C    12.8157  -18.4171
            39  C8x C    11.6253  -19.0473
            40  C8y C    11.6253  -20.4478
            41  C8y C    12.8157  -21.1480
            42  C1a C    12.8157  -22.4784
            43  O2a O    10.4350  -21.1480
            44  C1a C     9.3146  -20.4478
            45  C8y C    17.5071  -21.1480
            46  S2x S    17.9973  -22.4083
            47  C8x C    19.3977  -22.4083
            48  C8y C    19.8178  -21.1480
            49  N5x N    18.6275  -20.3077
            50  C1a C    22.0585  -21.1480
            51  C1c C    20.8682  -20.4478
            52  C1a C    20.8682  -19.0473
BOND        58
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 2
            6     8   9 1
            7     9  10 2
            8     1  10 1
            9     6  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13    5  15 1
            14   11  16 1
            15   16  17 1
            16   17  18 1
            17   12  18 1
            18   13  19 2
            19    8  20 1
            20   20  21 1
            21   21   8 1
            22   14  20 1
            23   20  22 1 #Down
            24   22  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 2
            28   25  27 2
            29   25  28 1
            30   29  30 1
            31   30  28 1
            32   28  29 1
            33   17  31 1 #Up
            34   31  32 1
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   32  37 2
            41   33  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   34  41 1
            46   41  42 1
            47   40  43 1
            48   43  44 1
            49   36  45 1
            50   45  46 1
            51   46  47 1
            52   47  48 2
            53   48  49 1
            54   45  49 2
            55   50  51 1
            56   51  48 1
            57   51  52 1
            58    3   2 1

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