KEGG   DRUG: Atazanavir
Entry
D07471                      Drug                                   

Name
Atazanavir (INN);
Reyataz (TN)
Formula
C38H52N6O7
Exact mass
704.3897
Mol weight
704.8555
Structure
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]
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
Other DBs
CAS: 198904-31-3
PubChem: 51091799
ChEBI: 37924
ChEMBL: CHEMBL1163
PDB-CCD: DR7[PDBj]
LigandBox: D07471
NIKKAJI: J1.006.724C
LinkDB
KCF data

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

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