KEGG   DRUG: AtazanavirHelp
Entry
D07471                      Drug                                   

Name
Atazanavir (INN);
Reyataz (TN)
Formula
C38H52N6O7
Exact mass
704.3897
Mol weight
704.8555
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
 DG02887  UGT inhibitor
Remark
ATC code: J05AE08
Chemical structure group: DG00657
Product (DG00657): D01276<JP/US>
Product (mixture): D10753<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Enzyme inhibition: UGT1A1 [HSA:54658]
Drug interaction
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
     J05AE08 Atazanavir
      D07471  Atazanavir (INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07471
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07471
BRITE hierarchy
Other DBs
CAS: 198904-31-3
PubChem: 51091799
ChEBI: 37924
ChEMBL: CHEMBL1163
PDB-CCD: DR7[PDBj]
LigandBox: D07471
NIKKAJI: J1.006.724C
LinkDB All DBs
KCF data Show

ATOM        51
            1   C1b C    28.7700  -21.7700
            2   C1a C    17.1500  -24.0800
            3   O7a O    18.3400  -24.7800
            4   C7a C    19.4600  -24.0800
            5   N1b N    20.6500  -24.7800
            6   C1c C    21.8400  -24.0800
            7   C5a C    22.9600  -24.7800
            8   N1b N    24.1500  -24.0800
            9   C1c C    25.2700  -24.7800
            10  C1c C    26.4600  -24.0800
            11  C1b C    27.6500  -24.7800
            12  N1c N    28.7700  -24.0800
            13  N1b N    29.9600  -24.7800
            14  C5a C    31.0800  -24.0800
            15  C1c C    32.2700  -24.7800
            16  N1b N    33.3900  -24.0800
            17  C7a C    34.5800  -24.7800
            18  O7a O    35.7700  -24.0800
            19  C1a C    36.8900  -24.7800
            20  O6a O    19.4600  -22.7500
            21  C1d C    21.8400  -21.5600
            22  C1a C    21.8400  -20.2300
            23  O5a O    22.9600  -26.1100
            24  C1b C    25.2700  -26.1100
            25  C8y C    26.4600  -26.7400
            26  C8x C    26.4600  -28.1400
            27  C8x C    27.6500  -28.7700
            28  C8x C    28.7700  -28.1400
            29  C8x C    28.7700  -26.7400
            30  C8x C    27.6500  -26.1100
            31  O1a O    26.4600  -22.7500
            32  O5a O    31.0800  -22.7500
            33  C1d C    32.2700  -27.0200
            34  C1a C    32.2700  -28.4200
            35  O6a O    34.5800  -26.1100
            36  C1a C    23.1700  -21.5600
            37  C1a C    20.4400  -21.5600
            38  C8y C    29.9600  -21.1400
            39  C8x C    31.0800  -21.7700
            40  C8x C    32.2700  -21.0700
            41  C8y C    32.2700  -19.7400
            42  C8x C    31.1500  -19.0400
            43  C8x C    29.9600  -19.7400
            44  C8y C    33.4600  -19.0400
            45  N5x N    34.6500  -19.7400
            46  C8x C    35.8400  -19.0400
            47  C8x C    35.8400  -17.7100
            48  C8x C    34.6500  -17.0100
            49  C8x C    33.4600  -17.7100
            50  C1a C    33.6000  -27.0200
            51  C1a C    30.8700  -27.0200
BOND        53
            1    21  22 1
            2     8   9 1
            3     7  23 2
            4     9  24 1 #Down
            5     9  10 1
            6    24  25 1
            7    10  11 1
            8    11  12 1
            9     2   3 1
            10   25  26 2
            11   26  27 1
            12   27  28 2
            13   28  29 1
            14   29  30 2
            15   30  25 1
            16   12  13 1
            17   10  31 1 #Up
            18   12   1 1
            19   14  32 2
            20   13  14 1
            21   15  33 1 #Up
            22    3   4 1
            23   14  15 1
            24   33  34 1
            25   15  16 1
            26   17  35 2
            27    4   5 1
            28   16  17 1
            29   17  18 1
            30    5   6 1
            31   18  19 1
            32    4  20 2
            33    6   7 1
            34    6  21 1 #Up
            35    7   8 1
            36   21  36 1
            37   21  37 1
            38    1  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 2
            44   38  43 1
            45   41  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   44  49 1
            52   33  50 1
            53   33  51 1

» Japanese version   » Back

KEGG   DRUG: Atazanavir sulfateHelp
Entry
D01276                      Drug                                   

Name
Atazanavir sulfate (JAN/USAN);
Reyataz (TN)
Product
  Generic
Formula
C38H52N6O7. H2SO4
Exact mass
802.3571
Mol weight
802.934
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antiviral
 DG01647  HIV protease inhibitor
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
 DG02887  UGT inhibitor
Remark
Therapeutic category: 6250
ATC code: J05AE08
Chemical structure group: DG00657
Product (DG00657): D01276<JP/US>
Product (mixture): D10753<US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV-1 infection [DS:H01563]
Comment
Treatment of acute and chronic HIV infection
Target
HIV protease [KO:K22599]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Enzyme inhibition: UGT1A1 [HSA:54658]
Drug interaction
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
     J05AE08 Atazanavir
      D01276  Atazanavir sulfate (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Atazanavir
    D01276  Atazanavir sulfate (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D01276  Atazanavir sulfate (JAN/USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D01276
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01276
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01276
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D01276
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01276
BRITE hierarchy
Other DBs
CAS: 229975-97-7
PubChem: 7848339
ChEBI: 31243
ChEMBL: CHEMBL1200678
DrugBank: DB01072
LigandBox: D01276
NIKKAJI: J2.046.067I
LinkDB All DBs
KCF data Show

ATOM        56
            1   C1b C    27.2395  -17.2356
            2   C1a C    15.6253  -19.5293
            3   O7a O    16.7868  -20.2017
            4   C7a C    17.9482  -19.5293
            5   N1b N    19.1096  -20.2017
            6   C1c C    20.2710  -19.5293
            7   C5a C    21.4324  -20.2017
            8   N1b N    22.5939  -19.5293
            9   C1c C    23.7553  -20.2017
            10  C1c C    24.9167  -19.5293
            11  C1b C    26.0781  -20.2017
            12  N1c N    27.2395  -19.5293
            13  N1b N    28.4010  -20.2017
            14  C5a C    29.5624  -19.5293
            15  C1c C    30.7238  -20.2017
            16  N1b N    31.8851  -19.5293
            17  C7a C    33.0467  -20.2017
            18  O7a O    34.2081  -19.5293
            19  C1a C    35.3695  -20.2017
            20  O6a O    17.9482  -18.1844
            21  C1d C    20.2710  -17.0353
            22  C1a C    20.3275  -15.6905
            23  O5a O    21.4324  -21.5465
            24  C1b C    23.7553  -21.5465
            25  C8y C    24.9200  -22.2189
            26  C8x C    24.9164  -23.5637
            27  C8x C    26.0810  -24.2361
            28  C8x C    27.2456  -23.5637
            29  C8x C    27.2456  -22.2189
            30  C8x C    26.0810  -21.5465
            31  O1a O    24.9167  -18.1844
            32  O5a O    29.5624  -18.1844
            33  C1d C    30.7238  -22.4923
            34  C1a C    30.7169  -23.8372
            35  O6a O    33.0467  -21.5465
            36  C1a C    21.6085  -17.0283
            37  C1a C    18.8980  -17.0426
            38  C8y C    28.4182  -16.5553
            39  C8x C    29.5595  -17.2144
            40  C8x C    30.7334  -16.5368
            41  C8y C    30.7336  -15.1814
            42  C8x C    29.5923  -14.5223
            43  C8x C    28.4184  -15.1999
            44  C8y C    31.9257  -14.4931
            45  N5x N    33.0920  -15.1666
            46  C8x C    34.2659  -14.4889
            47  C8x C    34.2660  -13.1335
            48  C8x C    33.0997  -12.4600
            49  C8x C    31.9258  -13.1376
            50  C1a C    32.0455  -22.4959
            51  C1a C    29.3347  -22.4886
            52  S4a S    16.6884  -22.8888
            53  O1d O    15.3382  -22.8888
            54  O1d O    18.0386  -22.8888
            55  O1d O    16.6829  -21.5330
            56  O1d O    16.6829  -24.2390
BOND        57
            1    21  22 1
            2     8   9 1
            3     7  23 2
            4     9  24 1 #Down
            5     9  10 1
            6    24  25 1
            7    10  11 1
            8    11  12 1
            9     2   3 1
            10   25  26 2
            11   26  27 1
            12   27  28 2
            13   28  29 1
            14   29  30 2
            15   30  25 1
            16   12  13 1
            17   10  31 1 #Up
            18   12   1 1
            19   14  32 2
            20   13  14 1
            21   15  33 1 #Up
            22    3   4 1
            23   14  15 1
            24   33  34 1
            25   15  16 1
            26   17  35 2
            27    4   5 1
            28   16  17 1
            29   17  18 1
            30    5   6 1
            31   18  19 1
            32    4  20 2
            33    6   7 1
            34    6  21 1 #Up
            35    7   8 1
            36   21  36 1
            37   21  37 1
            38    1  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 2
            44   38  43 1
            45   41  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   44  49 1
            52   33  50 1
            53   33  51 1
            54   52  53 1
            55   52  54 1
            56   52  55 2
            57   52  56 2

» Japanese version   » Back

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