| Entry |
|
|---|
| Name |
Bedoradrine sulfate (USAN) |
|---|
| Formula |
(C24H32N2O5)2. H2SO4
|
|---|
| Exact mass |
954.4296
|
|---|
| Mol weight |
955.12
|
|---|
| Structure |
|
|---|
| Efficacy |
Bronchodilator, Tocolytic, beta2-Adrenergic receptor agonist |
|---|
| Comment |
Tocolytic for the acute management of imminent pre-term birth
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRB2
D06562 Bedoradrine sulfate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 67
1 S4a S 43.4000 -38.9900
2 O1d O 43.4000 -37.5900
3 O1d O 43.4000 -40.3900
4 O1d O 42.0000 -38.9900
5 O1d O 44.8000 -38.9900
6 C8x C 24.4300 -39.1300
7 C8y C 24.4300 -37.7300
8 C8x C 25.6200 -37.0300
9 C8y C 26.8800 -37.7300
10 C8y C 26.8800 -39.1300
11 C8x C 25.6200 -39.8300
12 C1x C 28.0700 -37.0300
13 C1y C 29.2600 -37.7300
14 C1x C 29.2600 -39.1300
15 C1x C 28.0700 -39.8300
16 O2a O 23.2400 -37.0300
17 N1b N 30.4500 -37.0300
18 C1b C 22.0500 -37.7300
19 C5a C 20.8600 -37.0300
20 N1c N 19.6000 -37.7300
21 O5a O 20.8600 -35.6300
22 C1a C 18.4100 -37.0300
23 C1a C 19.6000 -39.1300
24 C1b C 31.6400 -37.7300
25 C1c C 32.8300 -37.0300
26 C8y C 34.0200 -37.7300
27 O1a O 32.8300 -35.6300
28 C8x C 35.2100 -37.0300
29 C8x C 36.5400 -37.7300
30 C8y C 36.5400 -39.1300
31 C8y C 35.2800 -39.8300
32 C8x C 34.0200 -39.1300
33 O1a O 37.7300 -39.8300
34 C1b C 35.2800 -41.2300
35 C1b C 34.0900 -41.9300
36 O1a O 32.9000 -41.2300
37 C8x C 24.4300 -39.1300
38 C8y C 24.4300 -37.7300
39 C8x C 25.6200 -37.0300
40 C8y C 26.8800 -37.7300
41 C8y C 26.8800 -39.1300
42 C8x C 25.6200 -39.8300
43 C1x C 28.0700 -39.8300
44 C1x C 29.2600 -39.1300
45 C1y C 29.2600 -37.7300
46 C1x C 28.0700 -37.0300
47 N1b N 30.4500 -37.0300
48 C1b C 31.6400 -37.7300
49 C1c C 32.8300 -37.0300
50 C8y C 34.0200 -37.7300
51 C8x C 35.2100 -37.0300
52 C8x C 36.5400 -37.7300
53 C8y C 36.5400 -39.1300
54 C8y C 35.2800 -39.8300
55 C8x C 34.0200 -39.1300
56 C1b C 35.2800 -41.2300
57 C1b C 34.0900 -41.9300
58 O1a O 32.9000 -41.2300
59 O1a O 37.7300 -39.8300
60 O1a O 32.8300 -35.6300
61 O2a O 23.2400 -37.0300
62 C1b C 22.0500 -37.7300
63 C5a C 20.8600 -37.0300
64 N1c N 19.6000 -37.7300
65 C1a C 18.4100 -37.0300
66 C1a C 19.6000 -39.1300
67 O5a O 20.8600 -35.6300
BOND 70
1 1 2 2
2 1 3 2
3 1 4 1
4 1 5 1
5 6 7 2
6 7 8 1
7 8 9 2
8 9 10 1
9 10 11 2
10 6 11 1
11 9 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 10 15 1
16 7 16 1
17 13 17 1 #Up
18 16 18 1
19 18 19 1
20 19 20 1
21 19 21 2
22 20 22 1
23 20 23 1
24 17 24 1
25 24 25 1
26 25 26 1
27 25 27 1 #Down
28 26 28 2
29 28 29 1
30 29 30 2
31 30 31 1
32 31 32 2
33 26 32 1
34 30 33 1
35 31 34 1
36 34 35 1
37 35 36 1
38 37 38 2
39 38 39 1
40 39 40 2
41 40 41 1
42 41 42 2
43 37 42 1
44 40 46 1
45 46 45 1
46 45 44 1
47 44 43 1
48 41 43 1
49 38 61 1
50 45 47 1 #Up
51 61 62 1
52 62 63 1
53 63 64 1
54 63 67 2
55 64 65 1
56 64 66 1
57 47 48 1
58 48 49 1
59 49 50 1
60 49 60 1 #Down
61 50 51 2
62 51 52 1
63 52 53 2
64 53 54 1
65 54 55 2
66 50 55 1
67 53 59 1
68 54 56 1
69 56 57 1
70 57 58 1
BRACKET 1 15.8900 -42.6300 15.8900 -34.2300
1 39.2000 -34.2300 39.2000 -42.6300
1 2
ORIGINAL 1 6 7 8 9 10 11 15 14 13 12 17 24 25 26 28 29
1 30 31 32 34 35 36 33 27 16 18 19 20 22 23 21
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 65 66 67
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