| Entry |
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| Name |
Atorvastatin calcium anhydorous;
Lipitor (TN) |
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| Formula |
(C33H34FN2O5)2. Ca
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| Exact mass |
1154.4529
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| Mol weight |
1155.3417
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| Structure |
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| Simcomp |
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| 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
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| Remark |
| Product (DG00355): | D07474<US> D02258<JP/US> D11095<US> |
| Product (mixture): | D08488<JP/US> D10385<JP/US> |
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| Efficacy |
Antihyperlipidemic, HMG-CoA reductase inhibitor |
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| Comment |
Atorvastatin promotes up-regulation of low-density lipoprotein (LDL) receptors.
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| Target |
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| Pathway |
| hsa00900 | Terpenoid backbone biosynthesis |
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| Metabolism |
Enzyme: CYP3A4 [HSA: 1576]
Transporter: ABCB1 [HSA: 5243], ABCG2 [HSA: 9429], SLCO1B1 [HSA: 10599], SLCO1B3 [HSA: 28234]
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| Interaction |
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| Structure map |
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| 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
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
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| Other DBs |
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| 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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