KEGG   DRUG: Atorvastatin
Entry
D07474                      Drug                                   
Name
Atorvastatin (INN);
Lipitor (TN);
Sortis (TN)
Formula
C33H35FN2O5
Exact mass
558.253
Mol weight
558.6398
Structure
Simcomp
Class
Hypolipidemic agent
 DG01946  Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
 DG01913  ABCG2 substrate
 DG02856  SLCO1B1 substrate
 DG02932  SLCO1B3 substrate
Remark
Same as: C06834
ATC code: C10AA05
Chemical structure group: DG00355
Product (DG00355): D02258<JP/US> D11095<US>
Product (mixture): D10385<JP>
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
Target
HMGCR [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
Interaction
Structure map
map07024  HMG-CoA reductase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA05 Atorvastatin
      D07474  Atorvastatin (INN)
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01946  Hypolipidemic agent
   DG01660  HMG-CoA reductase inhibitor
    DG00355  Atorvastatin
     D07474  Atorvastatin
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00355  Atorvastatin
     D07474  Atorvastatin
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00355  Atorvastatin
    D07474  Atorvastatin
  DG01913  ABCG2 substrate
   DG00355  Atorvastatin
    D07474  Atorvastatin
  DG02856  SLCO1B1 substrate
   DG00355  Atorvastatin
    D07474  Atorvastatin
  DG02932  SLCO1B3 substrate
   DG00355  Atorvastatin
    D07474  Atorvastatin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D07474  Atorvastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07474
 Drug transporters
  D07474
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01946  Hypolipidemic agent
   DG01660  HMG-CoA reductase inhibitor
    DG00355  Atorvastatin
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00355  Atorvastatin
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00355  Atorvastatin
  DG01913  ABCG2 substrate
   DG00355  Atorvastatin
  DG02856  SLCO1B1 substrate
   DG00355  Atorvastatin
  DG02932  SLCO1B3 substrate
   DG00355  Atorvastatin
Other DBs
CAS: 134523-00-5
PubChem: 51091801
ChEBI: 39548
PDB-CCD: 117[PDBj]
LigandBox: D07474
NIKKAJI: J596.930A
LinkDB
KCF data

ATOM        41
            1   C8y C    26.8100  -17.9900
            2   C8y C    25.4100  -17.9900
            3   C8y C    27.2300  -16.7300
            4   C8y C    27.5800  -19.0400
            5   N4y N    25.0600  -16.6600
            6   C8y C    24.6400  -19.0400
            7   C8y C    26.1100  -15.8900
            8   C5a C    28.4900  -15.9600
            9   C8x C    26.8800  -20.2300
            10  C8x C    28.9100  -19.0400
            11  C1b C    23.8000  -15.8200
            12  C8x C    25.3400  -20.1600
            13  C8x C    23.3100  -19.0400
            14  C1c C    26.1100  -14.2100
            15  N1b N    29.7500  -16.5900
            16  O5a O    28.4900  -14.7000
            17  C8x C    27.5800  -21.4200
            18  C8x C    29.5400  -20.2300
            19  C1b C    22.5400  -16.5900
            20  C8x C    24.6400  -21.3500
            21  C8x C    22.6100  -20.1600
            22  C1a C    27.6500  -13.3700
            23  C1a C    24.6400  -13.3700
            24  C8y C    31.0100  -15.8200
            25  C8x C    28.9100  -21.4200
            26  C1c C    21.2800  -15.9600
            27  C8y C    23.3100  -21.3500
            28  C8x C    31.0100  -14.4900
            29  C8x C    32.1300  -16.5200
            30  C1b C    20.0200  -16.7300
            31  O1a O    21.2800  -14.5600
            32  X   F    22.6100  -22.4700
            33  C8x C    32.1300  -13.7900
            34  C8x C    33.3200  -15.8200
            35  C1c C    18.8300  -15.9600
            36  C8x C    33.3200  -14.4900
            37  C1b C    17.5000  -16.7300
            38  O1a O    18.8300  -14.4900
            39  C6a C    16.2400  -15.9600
            40  O6a O    14.9800  -16.6600
            41  O6a O    16.2400  -14.4900
BOND        44
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 2
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   15  24 1
            24   17  25 1
            25   19  26 1
            26   20  27 2
            27   24  28 2
            28   24  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 2
            36   35  37 1
            37   35  38 1 #Down
            38   37  39 1
            39   39  40 1
            40   39  41 2
            41    5   7 1
            42   18  25 2
            43   21  27 1
            44   34  36 1

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