KEGG   DRUG: Faldaprevir sodiumHelp
Entry
D10462                      Drug                                   

Name
Faldaprevir sodium (JAN/USAN)
Formula
C40H48BrN6O9S. Na
Exact mass
890.2285
Mol weight
891.8027
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: J05AP04
Efficacy
Antiviral, Protease inhibitor
Comment
Treatment of chronic Hepatitis C infection
Target
HCV NS3/4A protease [KO:K22273 K22274]
  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
    J05AP Antivirals for treatment of HCV infections
     J05AP04 Faldaprevir
      D10462  Faldaprevir sodium (JAN/USAN)
BRITE hierarchy
Other DBs
CAS: 1215856-44-2
PubChem: 172232555
ChEMBL: CHEMBL3544915
LinkDB All DBs
KCF data Show

ATOM        58
            1   Z   Na   23.7300  -12.9500 #+
            2   C1y C    16.5900  -11.9700
            3   C5a C    17.9900  -11.9700
            4   O5a O    18.6900  -13.1600
            5   N1b N    18.6900  -10.7800
            6   C2b C    22.7500   -8.9600
            7   C2a C    24.1500   -8.9600
            8   C1y C    22.0500  -10.1500
            9   C1z C    20.7900  -10.7800
            10  C1x C    22.0500  -11.5500
            11  C6a C    20.7900  -12.1800
            12  O6a O    19.6000  -12.8800
            13  O6a O    21.9800  -12.8800 #-
            14  N1y N    15.7500  -10.8500
            15  C1x C    14.4200  -11.2700
            16  C1y C    14.4200  -12.6700
            17  C1x C    15.7500  -13.0900
            18  C5a C    15.7500   -9.4500
            19  O5a O    16.9400   -8.7500
            20  C1c C    14.5600   -8.7500
            21  C1d C    14.5600   -7.3500
            22  C1a C    15.7500   -6.6500
            23  C1a C    13.3700   -6.6500
            24  C1a C    14.5600   -5.9500
            25  N1b N    13.3700   -9.4500
            26  C7a C    12.1800   -8.7500
            27  O7a O    10.9900   -9.4500
            28  O6a O    12.1800   -7.3500
            29  C1y C     9.8000   -8.7500
            30  C1x C     9.6600   -7.3500
            31  C1x C     8.2600   -7.0700
            32  C1x C     7.5600   -8.2600
            33  C1x C     8.4700   -9.3100
            34  O2a O    13.2300  -13.3700
            35  C8y C    13.2300  -14.7700
            36  C8y C    12.0400  -15.4700
            37  C8y C    12.0400  -16.8700
            38  N5x N    13.2300  -17.5700
            39  C8y C    14.4200  -16.8700
            40  C8x C    14.4200  -15.4700
            41  C8x C    10.7800  -14.7700
            42  C8x C     9.5900  -15.4700
            43  C8y C     9.5900  -16.8700
            44  C8y C    10.7800  -17.5700
            45  X   Br   10.7800  -18.9700
            46  O2a O     8.4000  -17.5700
            47  C1a C     7.2100  -16.8700
            48  C8y C    15.6100  -17.5700
            49  C8x C    16.0300  -18.9000
            50  S2x S    17.5000  -18.9000
            51  C8y C    17.9200  -17.5700
            52  N5x N    16.8000  -16.7300
            53  N1b N    19.1100  -16.8700
            54  C5a C    20.3000  -17.5700
            55  C1c C    21.4900  -16.8700
            56  O5a O    20.3000  -18.9700
            57  C1a C    22.6800  -17.5700
            58  C1a C    21.4900  -15.4700
BOND        62
            1     2   3 1 #Down
            2     3   4 2
            3     3   5 1
            4     6   7 2
            5     8   6 1 #Down
            6     9  10 1
            7    10   8 1
            8     9   8 1
            9     9  11 1 #Down
            10   11  12 2
            11   11  13 1
            12    5   9 1
            13    2  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    2  17 1
            18   14  18 1
            19   18  19 2
            20   20  18 1 #Up
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   21  24 1
            25   20  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   29  33 1
            35   16  34 1 #Up
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   35  40 1
            43   36  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   37  44 1
            48   44  45 1
            49   43  46 1
            50   46  47 1
            51   39  48 1
            52   48  49 2
            53   49  50 1
            54   50  51 1
            55   51  52 2
            56   48  52 1
            57   53  54 1
            58   53  51 1
            59   54  55 1
            60   54  56 2
            61   55  57 1
            62   55  58 1

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