KEGG   DRUG: Atorvastatin calcium anhydorous
Entry
D00887                      Drug                                   
Name
Atorvastatin calcium anhydorous;
Lipitor (TN)
Formula
(C33H34FN2O5)2. Ca
Exact mass
1154.4529
Mol weight
1155.3417
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
ATC code: C10AA05
Chemical structure group: DG00355
Product (DG00355): D02258<JP/US> D11095<US>
Product (mixture): D08488<JP/US> D10385<JP>
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
Comment
Atorvastatin promotes up-regulation of low-density lipoprotein (LDL) receptors.
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
      D00887  Atorvastatin calcium anhydorous
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Dyslipidemics, HMG CoA Reductase Inhibitors
   Atorvastatin
    D00887  Atorvastatin calcium anhydorous
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01946  Hypolipidemic agent
   DG01660  HMG-CoA reductase inhibitor
    DG00355  Atorvastatin
     D00887  Atorvastatin calcium anhydorous
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00355  Atorvastatin
     D00887  Atorvastatin calcium anhydorous
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00355  Atorvastatin
    D00887  Atorvastatin calcium anhydorous
  DG01913  ABCG2 substrate
   DG00355  Atorvastatin
    D00887  Atorvastatin calcium anhydorous
  DG02856  SLCO1B1 substrate
   DG00355  Atorvastatin
    D00887  Atorvastatin calcium anhydorous
  DG02932  SLCO1B3 substrate
   DG00355  Atorvastatin
    D00887  Atorvastatin calcium anhydorous
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D00887  Atorvastatin calcium anhydorous
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00887
 Drug transporters
  D00887
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: 134523-03-8
PubChem: 7847951
ChEBI: 2911 50686
LigandBox: D00887
NIKKAJI: J426.140B
LinkDB
KCF data

ATOM        83
            1   C8y C    24.7759  -21.2292
            2   C8y C    26.1739  -21.2292
            3   C8y C    26.5932  -19.8778
            4   N4y N    25.4749  -19.0856
            5   C8y C    24.3100  -19.8778
            6   C8y C    23.9371  -22.3475
            7   C1c C    27.8980  -19.4584
            8   C8y C    23.0052  -19.4584
            9   C1b C    25.4749  -17.6877
            10  C1b C    26.6865  -16.9887
            11  C1c C    26.6865  -15.5908
            12  O1a O    27.8980  -14.8919
            13  C1b C    25.4749  -14.8919
            14  C1c C    25.4749  -13.4939
            15  C1b C    26.6865  -12.7950
            16  O1a O    24.2634  -12.7950
            17  C6a C    28.0844  -12.7950
            18  O6a O    28.7834  -14.0066 #-
            19  O6a O    28.7834  -11.5835
            20  C8x C    22.7256  -18.0605
            21  C8x C    21.3743  -17.6411
            22  C8y C    20.3492  -18.5731
            23  C8x C    20.6288  -19.9710
            24  C8x C    21.9800  -20.3904
            25  C1a C    28.9697  -20.3904
            26  C1a C    28.2241  -18.0605
            27  X   F    18.9979  -18.1537
            28  C5a C    26.9881  -22.3339
            29  N1b N    28.3874  -22.3339
            30  O5a O    26.3674  -23.5627
            31  C8y C    29.0855  -23.5431
            32  C8x C    28.4066  -24.7194
            33  C8x C    29.1062  -25.9313
            34  C8x C    30.5055  -25.9312
            35  C8x C    31.1846  -24.7548
            36  C8x C    30.4848  -23.5430
            37  C8x C    22.5310  -22.3543
            38  C8x C    21.7783  -23.4640
            39  C8x C    22.4236  -24.7756
            40  C8x C    23.8318  -24.7682
            41  C8x C    24.5845  -23.5886
            42  Z   Ca   32.8355  -18.0187 #2+
            43  C8y C    24.7759  -21.2292
            44  C8y C    26.1739  -21.2292
            45  C8y C    26.5932  -19.8778
            46  N4y N    25.4749  -19.0856
            47  C8y C    24.3100  -19.8778
            48  C8y C    23.0052  -19.4584
            49  C8x C    22.7256  -18.0605
            50  C8x C    21.3743  -17.6411
            51  C8y C    20.3492  -18.5731
            52  C8x C    20.6288  -19.9710
            53  C8x C    21.9800  -20.3904
            54  X   F    18.9979  -18.1537
            55  C1b C    25.4749  -17.6877
            56  C1b C    26.6865  -16.9887
            57  C1c C    26.6865  -15.5908
            58  O1a O    27.8980  -14.8919
            59  C1b C    25.4749  -14.8919
            60  C1c C    25.4749  -13.4939
            61  C1b C    26.6865  -12.7950
            62  C6a C    28.0844  -12.7950
            63  O6a O    28.7834  -14.0066 #-
            64  O6a O    28.7834  -11.5835
            65  O1a O    24.2634  -12.7950
            66  C1c C    27.8980  -19.4584
            67  C1a C    28.9697  -20.3904
            68  C1a C    28.2241  -18.0605
            69  C5a C    26.9881  -22.3339
            70  N1b N    28.3874  -22.3339
            71  C8y C    29.0855  -23.5431
            72  C8x C    28.4066  -24.7194
            73  C8x C    29.1062  -25.9313
            74  C8x C    30.5055  -25.9312
            75  C8x C    31.1846  -24.7548
            76  C8x C    30.4848  -23.5430
            77  O5a O    26.3674  -23.5627
            78  C8y C    23.9371  -22.3475
            79  C8x C    22.5310  -22.3543
            80  C8x C    21.7783  -23.4640
            81  C8x C    22.4236  -24.7756
            82  C8x C    23.8318  -24.7682
            83  C8x C    24.5845  -23.5886
BOND        88
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   11  10 1 #Down
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   17  19 2
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
            26    7  25 1
            27    7  26 1
            28   22  27 1
            29    2  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39    6  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44    6  41 1
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 1
            49   43  47 2
            50   43  78 1
            51   45  66 1
            52   47  48 1
            53   46  55 1
            54   55  56 1
            55   57  56 1 #Down
            56   57  58 1
            57   57  59 1
            58   59  60 1
            59   60  61 1
            60   60  65 1 #Up
            61   61  62 1
            62   62  63 1
            63   62  64 2
            64   48  49 2
            65   49  50 1
            66   50  51 2
            67   51  52 1
            68   52  53 2
            69   48  53 1
            70   66  67 1
            71   66  68 1
            72   51  54 1
            73   44  69 1
            74   69  70 1
            75   69  77 2
            76   70  71 1
            77   71  72 2
            78   72  73 1
            79   73  74 2
            80   74  75 1
            81   75  76 2
            82   71  76 1
            83   78  79 2
            84   79  80 1
            85   80  81 2
            86   81  82 1
            87   82  83 2
            88   78  83 1
BRACKET     1    18.2000  -26.0400   18.2000  -10.7100
            1    31.2200  -10.7100   31.2200  -26.0400
            1  2
 ORIGINAL  1    1   2   3   4   5   8  20  21  22  23  24  27   9  10  11  12
            1   13  14  15  17  18  19  16   7  25  26  28  29  31  32  33  34
            1   35  36  30   6  37  38  39  40  41
 REPEAT    1   43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58
            1   59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74
            1   75  76  77  78  79  80  81  82  83

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