| Entry |
|
|---|
| Name |
Vofopitant dihydrochloride (USAN) |
|---|
| Formula |
C21H23F3N6O. 2HCl
|
|---|
| Exact mass |
504.1419
|
|---|
| Mol weight |
505.36
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D06317 Vofopitant dihydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 C1y C 18.8400 -20.1192
2 C1x C 18.8400 -21.5217
3 C1x C 17.6478 -22.2230
4 C1x C 16.3855 -21.5217
5 N1x N 16.3855 -20.1192
6 C1y C 17.6478 -19.4179
7 C8y C 17.6478 -18.0153
8 N1b N 20.0322 -19.4179
9 C1b C 21.2243 -20.1192
10 C8y C 22.4165 -19.4179
11 C8y C 22.4165 -18.0153
12 C8x C 23.6788 -17.3141
13 C8x C 24.8710 -18.0153
14 C8y C 24.8710 -19.4179
15 C8x C 23.6788 -20.1192
16 O2a O 21.2243 -17.3141
17 N4y N 26.0632 -20.1192
18 N5x N 26.4907 -21.4550
19 N5x N 27.8933 -21.4611
20 N5x N 28.3325 -20.1291
21 C8y C 27.2014 -19.2998
22 C1d C 27.2014 -17.8972
23 X F 27.2014 -16.4947
24 X F 25.7828 -17.8974
25 X F 28.5876 -17.8969
26 C1a C 21.2243 -15.9115
27 C8x C 18.8652 -17.3126
28 C8x C 18.8653 -15.9126
29 C8x C 17.6529 -15.2125
30 C8x C 16.4355 -15.9152
31 C8x C 16.4354 -17.3152
32 X Cl 31.7435 -19.9789
33 X Cl 31.7435 -19.9789
BOND 34
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 6 7 1 #Up
8 1 8 1 #Up
9 8 9 1
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 10 15 1
17 11 16 1
18 14 17 1
19 17 18 1
20 18 19 2
21 19 20 1
22 20 21 2
23 17 21 1
24 21 22 1
25 22 23 1
26 22 24 1
27 22 25 1
28 16 26 1
29 7 27 2
30 27 28 1
31 28 29 2
32 29 30 1
33 30 31 2
34 7 31 1
BRACKET 1 29.9600 -20.7200 29.9600 -19.0400
1 32.6200 -19.0400 32.6200 -20.7200
1 2
ORIGINAL 1 32
REPEAT 1 33
|
|---|
