KEGG   COMPOUND: C06834
Entry
C06834                      Compound                               
Name
Atorvastatin
Formula
C33H35FN2O5
Exact mass
558.2530
Mol weight
558.64
Structure
Remark
Same as: D07474
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) <US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Dyslipidemics, HMG CoA Reductase Inhibitors
   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
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01946  Hypolipidemic agent
   D07474  Atorvastatin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D07474  Atorvastatin (INN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07474
 Drug transporters
  D07474
Other DBs
CAS: 134523-00-5
PubChem: 9052
ChEBI: 39548
PDB-CCD: 117[PDBj]
NIKKAJI: J596.930A
KCF data

ATOM        41
            1   C8y C    27.9715  -18.3988
            2   C8y C    26.6292  -18.3812
            3   C8y C    28.4091  -17.1323
            4   C8y C    28.7419  -19.4841
            5   N4y N    26.2383  -17.1031
            6   C8y C    25.8355  -19.4433
            7   C8y C    27.3296  -16.3269
            8   C5a C    29.6465  -16.3445
            9   C8x C    28.0766  -20.6514
            10  C8x C    30.0724  -19.4841
            11  C1b C    24.9893  -16.2103
            12  C8x C    26.5067  -20.6106
            13  C8x C    24.4933  -19.4491
            14  C1c C    27.3296  -14.6288
            15  N1b N    30.9478  -17.0215
            16  O5a O    29.6464  -15.1248
            17  C8x C    28.7419  -21.8069
            18  C8x C    30.7435  -20.6514
            19  C1b C    23.7638  -17.0156
            20  C8x C    25.8297  -21.7660
            21  C8x C    23.8222  -20.6106
            22  C1a C    28.8060  -13.7883
            23  C1a C    25.8589  -13.7826
            24  C8y C    32.1851  -16.2394
            25  C8x C    30.0782  -21.8069
            26  C1c C    22.4566  -16.3620
            27  C8y C    24.4992  -21.7660
            28  C8x C    32.1851  -14.9029
            29  C8x C    33.3522  -16.9105
            30  C1b C    21.2426  -17.1731
            31  O1a O    22.4390  -14.9556
            32  X   F    23.8222  -22.9156
            33  C8x C    33.3522  -14.2319
            34  C8x C    34.5077  -16.2394
            35  C1c C    19.9881  -16.4087
            36  C8x C    34.5077  -14.9029
            37  C1b C    18.6924  -17.1147
            38  O1a O    20.0231  -14.9380
            39  C6a C    17.4495  -16.3503
            40  O6a O    16.1771  -17.0565
            41  O6a O    17.4260  -14.9205
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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Drug (1)   
   KEGG DRUG (1)   
Chemical substance (6)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   HSDB (1)   
   NIKKAJI (1)   
   PDB-CCD (1)   
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