| Entry |
|
|---|
| Name |
Epelsiban besylate (USAN) |
|---|
| Formula |
C30H38N4O4. C6H6O3S
|
|---|
| Exact mass |
676.2931
|
|---|
| Mol weight |
676.8222
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Oxytocin receptor antagonist |
|---|
| Comment |
treatment of premature ejaculation
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Oxytocin
OXTR
D10118 Epelsiban besylate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 48
1 N1y N 16.8700 -20.1600
2 C1x C 16.8700 -21.5600
3 C1x C 18.1300 -22.2600
4 O2x O 19.3200 -21.5600
5 C1x C 19.3200 -20.1600
6 C1x C 18.1300 -19.4600
7 C5a C 15.6800 -19.4600
8 C1c C 14.4900 -20.1600
9 O5a O 15.6800 -18.0600
10 N1y N 13.3000 -19.4600
11 C8y C 14.4900 -21.8400
12 C5x C 12.1100 -20.1600
13 C1y C 10.9200 -19.4600
14 O5x O 12.1100 -21.5600
15 C1y C 13.3000 -18.0600
16 C1y C 9.7300 -20.1600
17 N1x N 10.9200 -18.0600
18 C5x C 12.1100 -17.3600
19 O5x O 12.1100 -15.9600
20 C1c C 14.0000 -16.8700
21 C1b C 15.4000 -16.8700
22 C1a C 16.1000 -15.6800
23 C1a C 14.0000 -15.4700
24 C8y C 13.3000 -22.5400
25 N5x N 13.3000 -23.9400
26 C8y C 14.4900 -24.6400
27 C8x C 15.6800 -23.9400
28 C8x C 15.6800 -22.5400
29 C1a C 11.9000 -22.5400
30 C1a C 14.4900 -26.0400
31 C1x C 8.4700 -19.6000
32 C8y C 7.5600 -20.6500
33 C8y C 8.2600 -21.8400
34 C1x C 9.5900 -21.5600
35 C8x C 6.1600 -20.6500
36 C8x C 5.4600 -21.8400
37 C8x C 6.1600 -23.0300
38 C8x C 7.5600 -23.0300
39 C8x C 21.2100 -21.6300
40 C8x C 21.2100 -23.0300
41 C8x C 22.4224 -23.7300
42 C8x C 23.6349 -23.0300
43 C8x C 23.6349 -21.6300
44 C8y C 22.4224 -20.9300
45 S4a S 22.4224 -19.5302
46 O1d O 23.8224 -19.5302
47 O1d O 21.0224 -19.5302
48 O1d O 22.4224 -18.1302
BOND 52
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 1 7 1
8 7 8 1
9 7 9 2
10 8 10 1
11 8 11 1 #Up
12 10 12 1
13 12 13 1
14 12 14 2
15 10 15 1
16 13 16 1 #Up
17 13 17 1
18 17 18 1
19 15 18 1
20 18 19 2
21 15 20 1
22 20 21 1
23 21 22 1
24 20 23 1 #Up
25 11 24 2
26 24 25 1
27 25 26 2
28 26 27 1
29 27 28 2
30 11 28 1
31 24 29 1
32 26 30 1
33 16 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 16 34 1
38 32 35 2
39 35 36 1
40 36 37 2
41 37 38 1
42 33 38 2
43 39 40 2
44 40 41 1
45 41 42 2
46 42 43 1
47 43 44 2
48 39 44 1
49 44 45 1
50 45 46 2
51 45 47 2
52 45 48 1
|
|---|
