Entry |
|
Name |
Epelsiban (USAN) |
Formula |
C30H38N4O4
|
Exact mass |
518.2893
|
Mol weight |
518.6471
|
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
D10117 Epelsiban (USAN)
|
Other DBs |
|
KCF data |
ATOM 38
1 N1y N 23.3100 -21.2100
2 C1x C 23.3100 -22.6100
3 C1x C 24.5224 -23.3100
4 O2x O 25.7349 -22.6100
5 C1x C 25.7349 -21.2100
6 C1x C 24.5224 -20.5100
7 C5a C 22.0976 -20.5100
8 C1c C 20.9021 -21.2004
9 O5a O 22.0975 -19.1102
10 N1y N 19.7147 -20.5149
11 C8y C 20.9020 -22.8897
12 C5x C 18.5235 -21.2029
13 C1y C 17.3340 -20.5162
14 O5x O 18.5235 -22.6097
15 C1y C 19.7145 -19.1102
16 C1y C 16.1439 -21.2035
17 N1x N 17.3338 -19.1102
18 C5x C 18.5658 -18.3986
19 O5x O 18.5170 -17.0105
20 C1c C 20.4145 -17.8978
21 C1b C 21.8398 -17.8974
22 C1a C 22.5298 -16.7017
23 C1a C 20.4145 -16.4978
24 C8y C 19.7106 -23.5778
25 N5x N 19.7107 -24.9778
26 C8y C 20.9232 -25.6776
27 C8x C 22.1147 -24.9896
28 C8x C 22.1145 -23.5896
29 C1a C 18.3106 -23.5778
30 C1a C 20.9233 -27.0900
31 C1x C 14.8891 -20.6450
32 C8y C 13.9701 -21.6658
33 C8y C 14.6569 -22.8552
34 C1x C 16.0004 -22.5695
35 C8x C 12.5701 -21.6659
36 C8x C 11.8702 -22.8783
37 C8x C 12.5570 -24.0678
38 C8x C 13.9570 -24.0677
BOND 42
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
|