KEGG   COMPOUND: C07051
Entry
C07051                      Compound                               

Name
Indinavir
Formula
C36H47N5O4
Exact mass
613.3628
Mol weight
613.7895
Structure
Remark
ATC code: J05AE02
Drug group: DG00654
Pathway
map04976  Bile secretion
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
      C07051  Indinavir
Other DBs
CAS: 150378-17-9
PubChem: 9263
ChEBI: 44032
ChEMBL: CHEMBL115
PDB-CCD: MK1[PDBj]
NIKKAJI: J566.361J
LinkDB
KCF data

ATOM        45
            1   C8y C    31.2276  -17.0216
            2   C1y C    30.1791  -16.0837
            3   C8y C    32.4451  -16.3109
            4   C8x C    31.2334  -18.4254
            5   C1y C    30.7499  -14.8022
            6   N1b N    29.0083  -16.8234
            7   C1x C    32.1479  -14.9419
            8   C8x C    33.6566  -17.0216
            9   C8x C    32.4451  -19.1187
            10  O1a O    30.0392  -13.5905
            11  C5a C    27.6742  -16.0371
            12  C8x C    33.6626  -18.4196
            13  C1c C    26.4627  -16.7420
            14  O5a O    27.6742  -14.6390
            15  C1b C    26.4627  -18.1458
            16  C1b C    25.2452  -16.0371
            17  C8y C    27.6742  -18.8389
            18  C1c C    24.0337  -16.7420
            19  C8x C    27.6685  -20.2370
            20  C8x C    28.8743  -18.1399
            21  C1b C    22.8162  -16.0430
            22  O1a O    24.0337  -18.1458
            23  C8x C    28.8800  -20.9419
            24  C8x C    30.0918  -18.8389
            25  N1y N    21.6045  -16.7478
            26  C8x C    30.0918  -20.2370
            27  C1y C    20.3929  -16.0430
            28  C1x C    21.6045  -18.1458
            29  C1x C    19.1871  -16.7478
            30  C5a C    20.3870  -14.4349
            31  C1x C    20.3929  -18.8448
            32  N1y N    19.1929  -18.1458
            33  N1b N    19.1812  -13.7359
            34  O5a O    21.6045  -13.7359
            35  C1b C    17.9813  -18.8448
            36  C1d C    17.9697  -14.4349
            37  C8y C    16.7639  -18.1458
            38  C1a C    16.6823  -15.1980
            39  C1a C    18.5988  -15.4776
            40  C1a C    17.3173  -13.2758
            41  C8x C    16.7639  -16.7478
            42  C8x C    15.5581  -18.8448
            43  C8x C    15.5581  -16.0430
            44  N5x N    14.3406  -18.1458
            45  C8x C    14.3406  -16.7478
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            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 #Down
            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 #Up
            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

» Japanese version

KEGG   DRUG: Indinavir
Entry
D03833                      Drug                                   

Name
Indinavir (USAN);
Indinavir hydrate
Formula
C36H47N5O4. H2O
Exact mass
631.3734
Mol weight
631.8048
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme 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
Other map
map04976  Bile secretion
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
      D03833  Indinavir (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03833
Other DBs
CAS: 180683-37-8
PubChem: 17397919
DrugBank: DB00224
LigandBox: D03833
LinkDB
KCF data

ATOM        46
            1   C8y C    15.6800  -19.3200
            2   C1y C    16.7300  -18.4100
            3   C8y C    14.4200  -18.6200
            4   C8x C    15.6800  -20.7200
            5   C1y C    16.1700  -17.0800
            6   N1b N    17.9200  -19.1100
            7   C1x C    14.7700  -17.2200
            8   C8x C    13.2300  -19.3200
            9   C8x C    14.4200  -21.4200
            10  O1a O    16.8700  -15.8900
            11  C5a C    19.2500  -18.3400
            12  C8x C    13.2300  -20.7200
            13  C1c C    20.4400  -19.0400
            14  O5a O    19.2500  -16.9400
            15  C1b C    20.4400  -20.4400
            16  C1b C    21.6300  -18.3400
            17  C8y C    19.2500  -21.1400
            18  C1c C    22.9600  -19.0400
            19  C8x C    19.2500  -22.5400
            20  C8x C    18.0600  -20.4400
            21  C1b C    24.1500  -18.3400
            22  O1a O    22.9600  -20.4400
            23  C8x C    17.9900  -23.2400
            24  C8x C    16.8000  -21.1400
            25  N1y N    25.3400  -19.0400
            26  C8x C    16.8000  -22.5400
            27  C1y C    26.6000  -18.3400
            28  C1x C    25.3400  -20.4400
            29  C1x C    27.7900  -19.0400
            30  C5a C    26.6000  -16.9400
            31  C1x C    26.6000  -21.1400
            32  N1y N    27.7900  -20.4400
            33  N1b N    27.7900  -16.2400
            34  O5a O    25.3400  -16.2400
            35  C1b C    28.9800  -21.1400
            36  C1d C    28.9800  -16.9400
            37  C8y C    30.2400  -20.4400
            38  C1a C    30.3100  -17.7100
            39  C1a C    28.4200  -17.8500
            40  C1a C    29.6800  -15.8200
            41  C8x C    30.2400  -19.0400
            42  C8x C    31.4300  -21.1400
            43  C8x C    31.4300  -18.3400
            44  N5x N    32.6200  -20.4400
            45  C8x C    32.6200  -19.0400
            46  O0  O    37.1000  -19.1100
BOND        49
            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

» Japanese version   » Back

KEGG   DRUG: Indinavir sulfate
Entry
D00897                      Drug                                   

Name
Indinavir sulfate (USP);
Crixivan (TN)
Product
Formula
C36H47N5O4. H2SO4
Exact mass
711.3302
Mol weight
711.868
Structure
Simcomp
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Remark
Same as: C08089
ATC code: J05AE02
Chemical structure group: DG00654
Product (DG00654): D00897<US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV infection [DS:H01563]
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
      D00897  Indinavir sulfate (USP) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Indinavir
    D00897  Indinavir sulfate (USP)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00897
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00897
Other DBs
CAS: 157810-81-6
PubChem: 7847961
ChEBI: 5899
ChEMBL: CHEMBL1735
DrugBank: DB00224
LigandBox: D00897
NIKKAJI: J1.130.230K
LinkDB
KCF data

ATOM        50
            1   C8y C    11.4820  -15.1198
            2   C1y C    12.5280  -14.1436
            3   C8y C    10.2268  -14.3528
            4   C8x C    11.4820  -16.5145
            5   C1y C    11.9701  -12.8883
            6   N1b N    13.6437  -14.9106
            7   C1x C    10.5754  -13.0278
            8   C8x C     9.0413  -15.1198
            9   C8x C    10.2268  -17.1421
            10  O1a O    12.6675  -11.6331
            11  C5a C    14.9687  -14.0738
            12  C8x C     9.0413  -16.4448
            13  C1c C    16.2239  -14.8409
            14  O5a O    14.9687  -12.6791
            15  C1b C    16.2239  -16.2356
            16  C1b C    17.4094  -14.0738
            17  C8y C    14.9687  -16.8632
            18  C1c C    18.5949  -14.8409
            19  C8x C    14.9684  -18.2579
            20  C8x C    13.7832  -16.1659
            21  C1b C    19.8501  -14.1436
            22  O1a O    18.5949  -16.2356
            23  C8x C    13.7832  -18.9552
            24  C8x C    12.5977  -16.8632
            25  N1y N    21.0356  -14.8409
            26  C8x C    12.5977  -18.2579
            27  C1y C    22.2210  -14.1436
            28  C1x C    21.0356  -16.2356
            29  C1x C    23.4063  -14.8409
            30  C5a C    22.2210  -12.6791
            31  C1x C    22.2210  -16.9329
            32  N1y N    23.4065  -16.2356
            33  N1b N    23.4763  -11.9818
            34  O5a O    21.0356  -11.9818
            35  C1b C    24.6617  -16.9329
            36  C1d C    24.6617  -12.6791
            37  C8y C    25.8472  -16.2356
            38  C1a C    25.9170  -13.4462
            39  C1a C    24.0341  -13.7252
            40  C1a C    25.2894  -11.4937
            41  C8x C    25.8472  -14.8409
            42  C8x C    27.0327  -16.9329
            43  C8x C    27.0327  -14.1436
            44  N5x N    28.2879  -16.2356
            45  C8x C    28.2879  -14.8409
            46  S4a S    19.5014  -19.5131
            47  O1d O    20.8961  -19.5131
            48  O1d O    18.1067  -19.5131
            49  O1d O    19.5014  -18.1184
            50  O1d O    19.5014  -20.9078
BOND        53
            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

» Japanese version   » Back

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
 DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme 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 metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02861
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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