| Entry |
|
|---|
| Name |
Picumeterol fumarate (USAN) |
|---|
| Formula |
(C21H29Cl2N3O2)2. C4H4O4
|
|---|
| Exact mass |
966.3383
|
|---|
| Mol weight |
968.8319
|
|---|
| Structure |
|
|---|
| Class |
Cardiovascular agent
DG01456 Adrenergic receptor agonist
DG01455 beta-Adrenergic receptor agonist
DG01452 beta2-Adrenergic receptor agonist
|
|---|
| Efficacy |
Bronchodilator, beta2-Adrenergic receptor agonist |
|---|
| Comment |
Phenethylamine derivative
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Interaction |
|
|---|
| Brite |
Drug groups [BR:br08330]
Cardiovascular agent
DG01456 Adrenergic receptor agonist
DG01455 beta-Adrenergic receptor agonist
DG01452 beta2-Adrenergic receptor agonist
D05476 Picumeterol fumarate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRB2
D05476 Picumeterol fumarate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 64
1 C6a C 31.8025 -23.4546
2 C2b C 33.0232 -24.1622
3 O6a O 30.5820 -24.1622
4 O6a O 31.8025 -22.0456
5 C2b C 34.2494 -23.4546
6 C6a C 35.4699 -24.1622
7 O6a O 36.6904 -23.4546
8 O6a O 35.4699 -25.5713
9 C8y C 16.4934 -17.0446
10 C8y C 16.4934 -18.4478
11 C8x C 17.6861 -19.2196
12 C8y C 18.8789 -18.4478
13 C8x C 18.8789 -17.0446
14 C8y C 17.6861 -16.3429
15 X Cl 17.6861 -14.9397
16 N1a N 15.2304 -16.3429
17 X Cl 15.2304 -19.2196
18 C1c C 20.1418 -19.2196
19 C1b C 21.3346 -18.5180
20 N1b N 22.5274 -19.1494
21 O1a O 20.1418 -20.6229
22 C1b C 23.7903 -18.5180
23 C1b C 24.9831 -19.1494
24 C1b C 26.1759 -18.5180
25 C1b C 27.3686 -19.1494
26 C1b C 28.5614 -18.5180
27 C1b C 29.7542 -19.1494
28 O2a O 30.9469 -18.5180
29 C1b C 32.1397 -19.1494
30 C1b C 33.3325 -18.5180
31 C8y C 34.5252 -19.1494
32 C8x C 34.5252 -20.6229
33 C8x C 35.7882 -21.3245
34 C8x C 36.9810 -20.6229
35 C8x C 36.9810 -19.1494
36 N5x N 35.7882 -18.4478
37 C8y C 16.4934 -17.0446
38 C8y C 16.4934 -18.4478
39 C8x C 17.6861 -19.2196
40 C8y C 18.8789 -18.4478
41 C8x C 18.8789 -17.0446
42 C8y C 17.6861 -16.3429
43 X Cl 17.6861 -14.9397
44 C1c C 20.1418 -19.2196
45 C1b C 21.3346 -18.5180
46 N1b N 22.5274 -19.1494
47 C1b C 23.7903 -18.5180
48 C1b C 24.9831 -19.1494
49 C1b C 26.1759 -18.5180
50 C1b C 27.3686 -19.1494
51 C1b C 28.5614 -18.5180
52 C1b C 29.7542 -19.1494
53 O2a O 30.9469 -18.5180
54 C1b C 32.1397 -19.1494
55 C1b C 33.3325 -18.5180
56 C8y C 34.5252 -19.1494
57 C8x C 34.5252 -20.6229
58 C8x C 35.7882 -21.3245
59 C8x C 36.9810 -20.6229
60 C8x C 36.9810 -19.1494
61 N5x N 35.7882 -18.4478
62 O1a O 20.1418 -20.6229
63 X Cl 15.2304 -19.2196
64 N1a N 15.2304 -16.3429
BOND 65
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 5 6 1
6 6 7 1
7 6 8 2
8 9 10 2
9 10 11 1
10 11 12 2
11 12 13 1
12 13 14 2
13 9 14 1
14 14 15 1
15 9 16 1
16 10 17 1
17 12 18 1
18 18 19 1
19 19 20 1
20 18 21 1 #Down
21 20 22 1
22 22 23 1
23 23 24 1
24 24 25 1
25 25 26 1
26 26 27 1
27 27 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 31 32 2
32 32 33 1
33 33 34 2
34 34 35 1
35 35 36 2
36 31 36 1
37 37 38 2
38 38 39 1
39 39 40 2
40 40 41 1
41 41 42 2
42 37 42 1
43 42 43 1
44 37 64 1
45 38 63 1
46 40 44 1
47 44 45 1
48 45 46 1
49 44 62 1 #Down
50 46 47 1
51 47 48 1
52 48 49 1
53 49 50 1
54 50 51 1
55 51 52 1
56 52 53 1
57 53 54 1
58 54 55 1
59 55 56 1
60 56 57 2
61 57 58 1
62 58 59 2
63 59 60 1
64 60 61 2
65 56 61 1
BRACKET 1 13.6500 -21.6300 13.6500 -14.4900
1 37.1000 -14.4900 37.1000 -21.6300
1 2
ORIGINAL 1 9 10 11 12 13 14 15 18 19 20 22 23 24 25 26 27
1 28 29 30 31 32 33 34 35 36 21 17 16
REPEAT 1 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52
1 53 54 55 56 57 58 59 60 61 62 63 64
|
|---|
