Entry |
|
Name |
Danoprevir (USAN/INN) |
Formula |
C35H46FN5O9S
|
Exact mass |
731.3
|
Mol weight |
731.8312
|
Structure |
|
Simcomp |
|
Class |
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
|
Remark |
|
Efficacy |
Antiviral, Protease inhibitor |
Comment |
Treatment of hepatitis C
|
Target |
|
Pathway |
|
Structure map |
|
Brite |
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01815 Danoprevir
D09884 Danoprevir
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
D09884 Danoprevir (USAN/INN)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01815 Danoprevir
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 51
1 C1y C 24.7100 -28.9800
2 C1x C 25.9000 -29.4700
3 C1y C 26.8100 -28.4900
4 N1y N 26.1100 -27.3000
5 C1x C 24.8500 -27.5800
6 C5x C 28.2100 -28.4900
7 N1x N 28.9100 -27.3700
8 O5x O 28.2100 -26.1100
9 C5x C 26.8100 -26.1100
10 O5x O 28.9800 -29.6100
11 C1x C 28.1400 -23.7300
12 C1x C 26.7400 -23.7300
13 C1y C 26.0400 -24.8500
14 C1x C 30.8000 -23.6600
15 C1x C 30.1700 -22.4700
16 C1x C 28.8400 -22.4700
17 C1y C 32.1300 -26.3900
18 C2x C 32.9000 -25.0600
19 C2x C 32.2000 -23.6600
20 C1z C 31.1500 -27.3700
21 C1x C 32.4100 -27.7200
22 C5a C 31.2200 -28.7700
23 N1b N 30.1700 -29.4700
24 O5a O 32.4100 -29.4000
25 C7a C 23.1000 -31.0100
26 O6a O 24.2900 -31.6400
27 O7a O 23.1000 -29.6100
28 N1b N 24.6400 -24.8500
29 C7a C 23.9400 -23.6600
30 O7a O 22.6100 -23.6600
31 O6a O 24.6400 -22.4700
32 C1d C 21.9800 -24.8500
33 C1a C 20.6500 -24.8500
34 C1a C 22.4700 -26.1800
35 N1y N 21.9100 -31.7100
36 C1x C 20.5800 -31.2200
37 C8y C 19.6700 -32.2700
38 C8y C 20.4400 -33.4600
39 C1x C 21.7700 -33.1100
40 C8x C 18.2700 -32.2700
41 C8x C 17.6400 -33.4600
42 C8x C 18.3400 -34.7200
43 C8y C 19.7400 -34.7200
44 X F 20.4400 -35.9100
45 S4a S 30.1700 -30.8700
46 C1y C 30.1700 -32.2700
47 O3c O 31.5700 -30.8700
48 O3c O 28.7700 -30.8700
49 C1x C 29.4700 -33.4600
50 C1x C 30.8700 -33.4600
51 C1a C 21.2800 -26.0400
BOND 56
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 6 7 1
7 8 9 2
8 4 9 1
9 6 10 2
10 11 12 1
11 12 13 1
12 13 9 1
13 14 15 1
14 11 16 1
15 18 19 2
16 14 19 1
17 17 20 1
18 20 21 1
19 21 17 1
20 20 22 1 #Down
21 22 23 1
22 22 24 2
23 20 7 1
24 18 17 1
25 25 26 2
26 25 27 1
27 1 27 1 #Up
28 3 6 1
29 16 15 1
30 13 28 1 #Up
31 28 29 1
32 29 30 1
33 29 31 2
34 30 32 1
35 32 33 1
36 32 34 1
37 25 35 1
38 35 36 1
39 36 37 1
40 37 38 2
41 38 39 1
42 35 39 1
43 37 40 1
44 40 41 2
45 41 42 1
46 42 43 2
47 38 43 1
48 43 44 1
49 23 45 1
50 45 46 1
51 45 47 2
52 45 48 2
53 49 50 1
54 50 46 1
55 46 49 1
56 32 51 1
|