| Entry |
|
|---|
| Name |
Linustedastat (USAN/INN) |
|---|
| Formula |
C26H29F2N3O2
|
|---|
| Exact mass |
453.2228
|
|---|
| Mol weight |
453.52
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-endometriosis, Hydroxysteroid 17-beta dehydrogenase 1 inhibitor |
|---|
| Comment |
Treatment endometriosis related pain
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Dehydrogenases
HSD17B1
D13078 Linustedastat (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 C8y C 10.6400 -16.7300
2 C8y C 10.6400 -18.1300
3 C1x C 11.8300 -18.8300
4 C1x C 13.0900 -18.1300
5 C1y C 13.0900 -16.7300
6 C1y C 11.8300 -16.0300
7 C1y C 14.2800 -16.0300
8 C1z C 14.2800 -14.6300
9 C1x C 13.0900 -13.9300
10 C1x C 11.8300 -14.6300
11 C1y C 16.7300 -16.0300
12 C1x C 16.7300 -14.6300
13 C2y C 15.4700 -13.9300
14 C8x C 9.4500 -16.0300
15 C8x C 8.1900 -16.7300
16 C8x C 8.1900 -18.1300
17 C8y C 9.4500 -18.8300
18 X F 9.4500 -20.2300
19 N2b N 15.4700 -12.5300
20 C1b C 17.9200 -16.7300
21 C1b C 19.1100 -16.0300
22 C5a C 20.3000 -16.7300
23 N1b N 21.4900 -16.0300
24 O5a O 20.3000 -18.1300
25 C8y C 21.4900 -14.6300
26 N5x N 22.7024 -13.9300
27 C8x C 22.7024 -12.5300
28 C8y C 21.4900 -11.8300
29 C8x C 20.2776 -12.5300
30 C8x C 20.2776 -13.9300
31 X F 21.4900 -10.4300
32 O1b O 16.6824 -11.8300
33 C1a C 14.2800 -13.2300
BOND 37
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 5 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 6 10 1
12 7 11 1
13 11 12 1
14 12 13 1
15 8 13 1
16 1 14 2
17 14 15 1
18 15 16 2
19 16 17 1
20 2 17 2
21 17 18 1
22 13 19 2
23 11 20 1 #Up
24 20 21 1
25 21 22 1
26 22 23 1
27 22 24 2
28 23 25 1
29 25 26 2
30 26 27 1
31 27 28 2
32 28 29 1
33 29 30 2
34 25 30 1
35 28 31 1
36 19 32 1
37 8 33 1 #Up
|
|---|
