KEGG   DRUG: Indinavir sulfate ethanolate
Entry
D02861                      Drug                                   

Name
Indinavir sulfate ethanolate (JAN);
Crixivan (TN)
Formula
C36H47N5O4. H2SO4. C2H6O
Exact mass
757.372
Mol weight
757.9364
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
ATC code: J05AE02
Chemical structure group: DG00654
Product (DG00654): D00897<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
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
     J05AE02 Indinavir
      D02861  Indinavir sulfate ethanolate (JAN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00654  Indinavir
     D02861  Indinavir sulfate ethanolate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00654  Indinavir
     D02861  Indinavir sulfate ethanolate
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00654  Indinavir
     D02861  Indinavir sulfate ethanolate
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D02861  Indinavir sulfate ethanolate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02861
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00654  Indinavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00654  Indinavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00654  Indinavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00654  Indinavir
Other DBs
PubChem: 17397018
DrugBank: DB00224
LigandBox: D02861
LinkDB
KCF data

ATOM        53
            1   C8y C    17.8500  -17.7100
            2   C1y C    18.9000  -16.7300
            3   C8y C    16.6600  -17.0100
            4   C8x C    17.8500  -19.1100
            5   C1y C    18.3400  -15.4000
            6   N1b N    20.0900  -17.5000
            7   C1x C    16.9400  -15.5400
            8   C8x C    15.4700  -17.7100
            9   C8x C    16.6600  -19.8100
            10  O1a O    19.0400  -14.2100
            11  C5a C    21.4200  -16.7300
            12  C8x C    15.4700  -19.1100
            13  C1c C    22.6100  -17.4300
            14  O5a O    21.4200  -15.2600
            15  C1b C    22.6100  -18.8300
            16  C1b C    23.8700  -16.7300
            17  C8y C    21.4200  -19.5300
            18  C1c C    25.0600  -17.4300
            19  C8x C    21.4200  -20.9300
            20  C8x C    20.2300  -18.8300
            21  C1b C    26.2500  -16.7300
            22  O1a O    25.0600  -18.8300
            23  C8x C    20.2300  -21.6300
            24  C8x C    19.0400  -19.5300
            25  N1y N    27.5100  -17.4300
            26  C8x C    19.0400  -20.9300
            27  C1y C    28.7000  -16.7300
            28  C1x C    27.5100  -18.8300
            29  C1x C    29.8900  -17.4300
            30  C5a C    28.7000  -15.2600
            31  C1x C    28.7000  -19.5300
            32  N1y N    29.8900  -18.8300
            33  N1b N    29.8900  -14.5600
            34  O5a O    27.5100  -14.5600
            35  C1b C    31.1500  -19.5300
            36  C1d C    31.1500  -15.2600
            37  C8y C    32.3400  -18.8300
            38  C1a C    32.4100  -16.0300
            39  C1a C    30.5200  -16.2400
            40  C1a C    31.7800  -14.0700
            41  C8x C    32.3400  -17.4300
            42  C8x C    33.5300  -19.5300
            43  C8x C    33.5300  -16.7300
            44  N5x N    34.7900  -18.8300
            45  C8x C    34.7900  -17.4300
            46  S4a S    24.2900  -22.8900
            47  O1d O    22.8900  -22.8900
            48  O1d O    25.6900  -22.8900
            49  O1d O    24.2900  -21.4900
            50  O1d O    24.2900  -24.2900
            51  C1a C    17.0100  -22.8900
            52  C1b C    18.2700  -22.1900
            53  O1a O    19.4600  -22.8900
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Up
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2
            54   51  52 1
            55   52  53 1

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