KEGG   DRUG: Grazoprevir
Entry
D11565                      Drug                                   

Name
Grazoprevir (USAN/INN);
Grazoprevir anhydrous
Formula
C38H50N6O9S
Exact mass
766.336
Mol weight
766.9034
Structure
Remark
ATC code: J05AP11
Chemical structure group: DG03051
Product (DG03051): D10639<JP>
Product (mixture): D10778<US>
Efficacy
Antiviral, Protease inhibitor
Target
HCV NS3/4A protease [KO:K22273 K22274]
  Pathway
ko05160  Hepatitis C
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AP Antivirals for treatment of HCV infections
     J05AP11 Grazoprevir
      D11565  Grazoprevir (USAN/INN)
Antiinfectives [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HCV NS3/4A inhibitor
    D11565  Grazoprevir (USAN/INN)
Other DBs
CAS: 1350514-68-9
ChEMBL: CHEMBL2063090
PDB-CCD: SUE[PDBj]
LinkDB
KCF data

ATOM        54
            1   C1y C    10.6505  -12.1920
            2   C1y C    10.6505  -13.5934
            3   O7x O    11.8417  -14.2941
            4   C1x C    13.1029  -12.1920
            5   C1x C    11.8417  -11.4914
            6   C1x C    15.4853  -12.1920
            7   C1x C    14.2941  -11.4914
            8   O2x O    16.7465  -14.2941
            9   C8y C    17.9377  -13.5934
            10  C8y C    17.9377  -12.1920
            11  C1x C    16.7465  -11.4914
            12  N5x N    19.1289  -14.2941
            13  C8y C    20.3901  -13.5934
            14  C8y C    20.3901  -12.1920
            15  N5x N    19.1289  -11.4914
            16  C8x C    21.5813  -14.2941
            17  C8y C    22.7725  -13.5934
            18  C8x C    22.7725  -12.1920
            19  C8x C    21.5813  -11.4914
            20  C1x C     9.4593  -12.8927
            21  C7x C    11.8417  -15.6955
            22  O6a O    10.5805  -16.3962
            23  C1d C    11.7716  -18.4983
            24  C1y C    13.0329  -17.7976
            25  N1x N    13.0329  -16.3962
            26  C1a C    10.5805  -17.7976
            27  C1a C    11.7716  -19.8997
            28  C1a C    10.5805  -19.1990
            29  C5x C    14.2241  -18.4983
            30  O5x O    14.2241  -19.8997
            31  C1y C    16.7465  -16.0459
            32  C1x C    15.4152  -16.4663
            33  N1y N    15.4152  -17.8677
            34  C1y C    16.7465  -18.2881
            35  C1x C    17.5874  -17.1670
            36  O2a O    23.9637  -14.2941
            37  C1a C    25.1549  -13.5934
            38  C1z C    20.4602  -19.0588
            39  C5a C    21.6514  -18.3581
            40  N1b N    22.8426  -19.1289
            41  O5a O    21.6514  -16.8867
            42  C1x C    19.7595  -20.1799
            43  C1y C    21.0908  -20.1799
            44  S4a S    24.2440  -18.4282
            45  C1y C    25.3651  -19.1990
            46  O3c O    24.8746  -17.2370
            47  O3c O    23.4732  -17.2370
            48  C1x C    26.0658  -20.3901
            49  C1x C    26.8365  -19.2690
            50  C5a C    17.9377  -19.0588
            51  N1b N    19.2690  -18.4983
            52  O5a O    17.9377  -20.3901
            53  C2b C    22.2820  -20.8806
            54  C2a C    23.4732  -20.1799
BOND        60
            1     1   2 1
            2     2   3 1 #Down
            3     4   5 1
            4     1   5 1 #Up
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   20   2 1
            22    1  20 1
            23    3  21 1
            24   21  22 2
            25   24  23 1 #Down
            26   24  25 1
            27   21  25 1
            28   23  26 1
            29   23  27 1
            30   23  28 1
            31   24  29 1
            32   29  30 2
            33   31   8 1 #Down
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  31 1
            38   31  32 1
            39   29  33 1
            40   17  36 1
            41   36  37 1
            42   38  39 1 #Down
            43   39  40 1
            44   39  41 2
            45   38  42 1
            46   38  43 1
            47   42  43 1
            48   40  44 1
            49   44  45 1
            50   44  46 2
            51   44  47 2
            52   45  48 1
            53   45  49 1
            54   49  48 1
            55   50  51 1
            56   50  52 2
            57   38  51 1 #Up
            58   34  50 1 #Up
            59   43  53 1 #Down
            60   53  54 2

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