| Entry |
|
|---|
| Name |
Vilanterol trifenatate (JAN/USAN)
|
|---|
| Formula |
C24H33Cl2NO5. C20H16O2
|
|---|
| Exact mass |
773.2886
|
|---|
| Mol weight |
774.7684
|
|---|
| Structure |
     |
|---|
| Activity |
Treatment of COPD and asthma
|
|---|
| Comment |
long-acting beta2 agonist (LABA)
|
|---|
| Target |
beta2-adrenergic receptor agonist [HSA: 154] [KO: K04142] |
|---|
| Pathway |
hsa04020 Calcium signaling pathway
hsa04080 Neuroactive ligand-receptor interaction | |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
beta2-adrenergic receptor [HSA:154] [KO:K04142]
Vilanterol
D09697 Vilanterol trifenatate (USAN)
 |
|---|
| Other DBs |
CAS: 503070-58-4 PubChem: LigandBox: |
|---|
| KCF data |
ATOM 54
1 C8y C 13.3700 -26.2500
2 C8y C 13.3700 -27.7200
3 C8x C 14.6300 -28.4200
4 C8x C 15.8200 -27.7200
5 C8y C 15.8200 -26.2500
6 C8x C 14.6300 -25.5500
7 C1c C 17.0800 -25.5500
8 C1b C 18.2700 -26.2500
9 N1b N 19.4600 -25.5500
10 C1b C 20.7200 -26.2500
11 C1b C 21.9100 -25.5500
12 C1b C 23.1000 -26.2500
13 C1b C 24.2900 -25.5500
14 C1b C 25.4800 -26.2500
15 C1b C 26.6700 -25.5500
16 O2a O 27.8600 -26.2500
17 O1a O 17.0800 -24.1500
18 C1b C 29.1200 -25.5500
19 C1b C 30.3100 -26.2500
20 O2a O 31.5000 -25.5500
21 C1b C 32.6900 -26.2500
22 C8y C 33.8800 -25.5500
23 C8y C 35.0700 -26.2500
24 C8x C 36.3300 -25.5500
25 C8x C 36.3300 -24.1500
26 C8x C 35.1400 -23.4500
27 C8y C 33.8800 -24.1500
28 X Cl 32.6200 -23.4500
29 X Cl 35.0700 -27.7200
30 C1b C 12.1800 -25.5500
31 O1a O 10.9900 -26.2500
32 O1a O 12.1800 -28.4200
33 C8y C 22.8900 -31.2200
34 C1d C 24.2900 -31.2200
35 C8y C 25.6900 -31.2200
36 C8y C 24.2900 -29.8200
37 C6a C 24.2900 -32.6200
38 O6a O 23.0776 -33.3200
39 O6a O 25.5024 -33.3200
40 C8x C 25.5024 -29.1200
41 C8x C 25.5024 -27.7200
42 C8x C 24.2900 -27.0200
43 C8x C 23.0776 -27.7200
44 C8x C 23.0776 -29.1200
45 C8x C 26.3900 -32.4324
46 C8x C 27.7900 -32.4324
47 C8x C 28.4900 -31.2200
48 C8x C 27.7900 -30.0076
49 C8x C 26.3900 -30.0076
50 C8x C 22.1900 -30.0076
51 C8x C 20.7900 -30.0076
52 C8x C 20.0900 -31.2200
53 C8x C 20.7900 -32.4324
54 C8x C 22.1900 -32.4324
BOND 57
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 15 16 1
17 7 17 1 #Up
18 16 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 2
25 24 25 1
26 25 26 2
27 26 27 1
28 22 27 2
29 27 28 1
30 23 29 1
31 1 30 1
32 30 31 1
33 2 32 1
34 33 34 1
35 34 35 1
36 34 36 1
37 34 37 1
38 37 38 2
39 37 39 1
40 36 40 2
41 40 41 1
42 41 42 2
43 42 43 1
44 43 44 2
45 36 44 1
46 35 45 2
47 45 46 1
48 46 47 2
49 47 48 1
50 48 49 2
51 35 49 1
52 33 50 2
53 50 51 1
54 51 52 2
55 52 53 1
56 53 54 2
57 33 54 1
|
|---|
