KEGG   DRUG: D02258Help
Entry
D02258                      Drug                                   

Name
Atorvastatin calcium hydrate (JP16);
Lipitor (TN)
Product
  Generic
Formula
(C33H34FN2O5)2. 3H2O. Ca
Exact mass
1208.4846
Mol weight
1209.3876
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Inhibitor [HMG-CoA reductase]
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Target
hydroxymethylglutaryl coenzyme A (HMG-CoA) reductase inhibitor [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
Interaction
Genomic biomarker: LDLR [HSA:3949]
CYP inhibition: CYP3A [HSA:1576 1577 1551]
Drug interaction
Structure map
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
      D02258  Atorvastatin calcium hydrate (JP16)
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Dyslipidemics, HMG CoA Reductase Inhibitors
   Atorvastatin
    D02258  Atorvastatin calcium hydrate (JP16)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   218  Hyperlipidemia agents
    2189  Others
     D02258  Atorvastatin calcium hydrate (JP16)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases
   hydroxymethylglutaryl coenzyme A (HMG-CoA) reductase
    Atorvastatin
     D02258  Atorvastatin calcium hydrate (JP16)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Atorvastatin
    D02258  Atorvastatin calcium hydrate (JP16)
 Inhbitors
  CYP3A
   Atorvastatin
    D02258  Atorvastatin calcium hydrate (JP16)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02258  Atorvastatin calcium hydrate
  D02258  Atorvastatin calcium tablets
BRITE hierarchy
Other DBs
CAS: 
344423-98-9
PubChem: 
LigandBox: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        86
            1   C8y C    22.6759  -21.0892
            2   C8y C    24.0739  -21.0892
            3   C8y C    24.4932  -19.7378
            4   N4y N    23.3749  -18.9456
            5   C8y C    22.2100  -19.7378
            6   C8y C    21.8371  -22.2075
            7   C1c C    25.7980  -19.3184
            8   C8y C    20.9052  -19.3184
            9   C1b C    23.3749  -17.5477
            10  C1b C    24.5865  -16.8487
            11  C1c C    24.5865  -15.4508
            12  O1a O    25.7980  -14.7519
            13  C1b C    23.3749  -14.7519
            14  C1c C    23.3749  -13.3539
            15  C1b C    24.5865  -12.6550
            16  O1a O    22.1634  -12.6550
            17  C6a C    25.9844  -12.6550
            18  O6a O    26.6834  -13.8666 #-
            19  O6a O    26.6834  -11.4435
            20  C8x C    20.6256  -17.9205
            21  C8x C    19.2743  -17.5011
            22  C8y C    18.2492  -18.4331
            23  C8x C    18.5288  -19.8310
            24  C8x C    19.8800  -20.2504
            25  C1a C    26.8697  -20.2504
            26  C1a C    26.1241  -17.9205
            27  X   F    16.8979  -18.0137
            28  C5a C    24.8881  -22.1939
            29  N1b N    26.2874  -22.1939
            30  O5a O    24.2674  -23.4227
            31  C8y C    26.9855  -23.4031
            32  C8x C    26.3066  -24.5794
            33  C8x C    27.0062  -25.7913
            34  C8x C    28.4055  -25.7912
            35  C8x C    29.0846  -24.6148
            36  C8x C    28.3848  -23.4030
            37  C8x C    20.4310  -22.1443
            38  C8x C    19.6783  -23.3240
            39  C8x C    20.3236  -24.6356
            40  C8x C    21.7318  -24.6282
            41  C8x C    22.4845  -23.4486
            42  Z   Ca   31.9955  -16.4087 #2+
            43  O0  O    33.3743  -18.9605
            44  C8y C    22.6759  -21.0892
            45  C8y C    24.0739  -21.0892
            46  C8y C    24.4932  -19.7378
            47  N4y N    23.3749  -18.9456
            48  C8y C    22.2100  -19.7378
            49  C8y C    20.9052  -19.3184
            50  C8x C    20.6256  -17.9205
            51  C8x C    19.2743  -17.5011
            52  C8y C    18.2492  -18.4331
            53  C8x C    18.5288  -19.8310
            54  C8x C    19.8800  -20.2504
            55  X   F    16.8979  -18.0137
            56  C1b C    23.3749  -17.5477
            57  C1b C    24.5865  -16.8487
            58  C1c C    24.5865  -15.4508
            59  O1a O    25.7980  -14.7519
            60  C1b C    23.3749  -14.7519
            61  C1c C    23.3749  -13.3539
            62  C1b C    24.5865  -12.6550
            63  C6a C    25.9844  -12.6550
            64  O6a O    26.6834  -13.8666 #-
            65  O6a O    26.6834  -11.4435
            66  O1a O    22.1634  -12.6550
            67  C1c C    25.7980  -19.3184
            68  C1a C    26.8697  -20.2504
            69  C1a C    26.1241  -17.9205
            70  C5a C    24.8881  -22.1939
            71  N1b N    26.2874  -22.1939
            72  C8y C    26.9855  -23.4031
            73  C8x C    26.3066  -24.5794
            74  C8x C    27.0062  -25.7913
            75  C8x C    28.4055  -25.7912
            76  C8x C    29.0846  -24.6148
            77  C8x C    28.3848  -23.4030
            78  O5a O    24.2674  -23.4227
            79  C8y C    21.8371  -22.2075
            80  C8x C    20.4310  -22.1443
            81  C8x C    19.6783  -23.3240
            82  C8x C    20.3236  -24.6356
            83  C8x C    21.7318  -24.6282
            84  C8x C    22.4845  -23.4486
            85  O0  O    33.3743  -18.9605
            86  O0  O    33.3743  -18.9605
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   44  45 1
            46   45  46 2
            47   46  47 1
            48   47  48 1
            49   44  48 2
            50   44  79 1
            51   46  67 1
            52   48  49 1
            53   47  56 1
            54   56  57 1
            55   58  57 1 #Down
            56   58  59 1
            57   58  60 1
            58   60  61 1
            59   61  62 1
            60   61  66 1 #Up
            61   62  63 1
            62   63  64 1
            63   63  65 2
            64   49  50 2
            65   50  51 1
            66   51  52 2
            67   52  53 1
            68   53  54 2
            69   49  54 1
            70   67  68 1
            71   67  69 1
            72   52  55 1
            73   45  70 1
            74   70  71 1
            75   70  78 2
            76   71  72 1
            77   72  73 2
            78   73  74 1
            79   74  75 2
            80   75  76 1
            81   76  77 2
            82   72  77 1
            83   79  80 2
            84   80  81 1
            85   81  82 2
            86   82  83 1
            87   83  84 2
            88   79  84 1
BRACKET     1    16.2400  -26.0400   16.2400  -10.7100
            1    29.2600  -10.7100   29.2600  -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   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
            1   76  77  78  79  80  81  82  83  84
            2    31.0800  -19.9500   31.0800  -17.9200
            2    34.0900  -17.9200   34.0900  -19.9500
            2  3
 ORIGINAL  2   43
 REPEAT    2   85  86

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