| Entry |
|
|---|
| Name |
Retosiban (USAN) |
|---|
| Formula |
C27H34N4O5
|
|---|
| Exact mass |
494.2529
|
|---|
| Mol weight |
494.58
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Tocolytic, Oxytocin receptor antagonist |
|---|
| Comment |
for delaying preterm birth
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Oxytocin
OXTR
D08986 Retosiban (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 36
1 N1x N 25.1966 -13.8565
2 C1y C 25.1966 -15.2562
3 C5x C 26.4087 -15.9560
4 N1y N 27.6210 -15.2562
5 C1y C 27.6210 -13.8565
6 C5x C 26.4087 -13.1566
7 O5x O 26.4087 -11.7571
8 O5x O 26.4087 -17.3555
9 C1y C 23.9844 -15.9560
10 C1x C 22.7245 -15.3950
11 C8y C 21.8016 -16.4198
12 C8y C 22.4910 -17.6143
13 C1x C 23.8401 -17.3277
14 C8x C 20.4019 -16.4196
15 C8x C 19.7018 -17.6318
16 C8x C 20.3914 -18.8262
17 C8x C 21.7911 -18.8264
18 C1c C 28.8518 -15.9670
19 C5a C 30.0567 -15.2715
20 C8y C 28.8515 -17.3556
21 N5x N 27.7087 -18.1857
22 C8y C 28.1449 -19.5291
23 O2x O 29.5574 -19.5293
24 C8x C 29.9940 -18.1861
25 C1a C 27.3208 -20.6631
26 C1c C 28.6106 -12.8668
27 C1b C 29.9794 -13.2334
28 C1a C 30.9602 -12.2521
29 C1a C 28.6019 -11.3879
30 O5a O 30.0572 -13.8569
31 N1y N 31.2387 -15.9543
32 C1x C 31.2384 -17.3555
33 C1x C 32.4504 -18.0557
34 O2x O 33.6628 -17.3561
35 C1x C 33.6631 -15.9548
36 C1x C 32.4510 -15.2547
BOND 40
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 2
8 3 8 2
9 2 9 1 #Up
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 9 13 1
15 11 14 2
16 14 15 1
17 15 16 2
18 16 17 1
19 12 17 2
20 4 18 1
21 18 19 1
22 18 20 1 #Up
23 20 21 1
24 21 22 2
25 22 23 1
26 23 24 1
27 20 24 2
28 22 25 1
29 5 26 1
30 26 27 1
31 27 28 1
32 26 29 1 #Up
33 19 30 2
34 19 31 1
35 31 32 1
36 32 33 1
37 33 34 1
38 34 35 1
39 35 36 1
40 31 36 1
|
|---|
