| Entry |
|
|---|
| Name |
Vatinoxan hydrochloride (USAN) |
|---|
| Formula |
C20H26N4O4S. HCl
|
|---|
| Exact mass |
454.1442
|
|---|
| Mol weight |
454.9708
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Sedative |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
ADRA2
D11321 Vatinoxan hydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 30
1 C8y C 15.9006 -17.5817
2 C8y C 15.9006 -18.9827
3 C1x C 17.0914 -19.6831
4 C1x C 18.3523 -18.9827
5 N1y N 18.3523 -17.5817
6 C1y C 17.0914 -16.8813
7 O2x O 14.5697 -17.1615
8 C8y C 13.7292 -18.2822
9 C8y C 14.5697 -19.4030
10 C8x C 12.3282 -18.4223
11 C8x C 11.7679 -19.6831
12 C8x C 12.6084 -20.8739
13 C8x C 14.0094 -20.6638
14 C1x C 19.5430 -16.8813
15 C1x C 19.5430 -15.4803
16 C1z C 18.3523 -14.7799
17 C1x C 17.0914 -15.4803
18 N1x N 17.6518 -12.6084
19 C1x C 17.2315 -13.9393
20 N1y N 19.4730 -13.9393
21 C5x C 19.0527 -12.6084
22 O5x O 19.8933 -11.4877
23 C1b C 20.6638 -14.6398
24 C1b C 21.8546 -13.9393
25 N1b N 23.0454 -14.6398
26 S4a S 24.2362 -13.9393
27 C1a C 25.4970 -14.6398
28 O3c O 23.5357 -12.7485
29 O3c O 24.9366 -12.7485
30 X Cl 24.0100 -20.4400
BOND 33
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 1 7 1
8 7 8 1
9 8 9 1
10 2 9 1
11 8 10 2
12 10 11 1
13 11 12 2
14 12 13 1
15 9 13 2
16 5 14 1
17 14 15 1
18 15 16 1
19 16 17 1
20 6 17 1
21 18 19 1
22 16 19 1 #Up
23 16 20 1 #Down
24 20 21 1
25 18 21 1
26 21 22 2
27 20 23 1
28 23 24 1
29 24 25 1
30 25 26 1
31 26 27 1
32 26 28 2
33 26 29 2
|
|---|
