Entry |
|
Name |
Samatasvir (USAN/INN) |
Formula |
C47H48N8O6S2
|
Exact mass |
884.3138
|
Mol weight |
885.07
|
Structure |

|
Class |
|
Efficacy |
Antiviral, NS5A inhibitor |
Target |
|
Pathway |
|
Brite |
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG01999 HCV NS5A inhibitor
D10665 Samatasvir
Antimicrobials [BR:br08307]
Antivirals
Genome replication inhibitor
HCV NS5A/NS5B inhibitor
D10665 Samatasvir (USAN/INN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 63
1 O5a O 29.1900 -18.0600
2 C5a C 29.9600 -19.2500
3 N1y N 31.3600 -19.1100
4 C1y C 31.9900 -17.8500
5 C1x C 32.4100 -20.0900
6 C1x C 33.6000 -19.4600
7 C1x C 33.3900 -18.0600
8 C1c C 29.3300 -20.5100
9 N1b N 27.9300 -20.5100
10 C7a C 27.3000 -21.7000
11 O6a O 28.0000 -22.9600
12 C8y C 30.0300 -21.7000
13 C8x C 29.3300 -22.9600
14 C8x C 30.0300 -24.1500
15 C8x C 31.4300 -24.1500
16 C8x C 32.1300 -22.8900
17 C8x C 31.4300 -21.7000
18 N1b N 12.0400 -15.0500
19 C7a C 10.8500 -15.7500
20 O7a O 9.6600 -15.0500
21 C1a C 8.4000 -15.7500
22 O6a O 10.8500 -17.1500
23 C1y C 14.4900 -10.7100
24 N1y N 13.3000 -11.5500
25 C1x C 12.1800 -10.7100
26 C1x C 12.6000 -9.3800
27 C1x C 14.0000 -9.3800
28 C5a C 13.3000 -12.9500
29 C1c C 12.0400 -13.6500
30 O5a O 14.4900 -13.6500
31 C1c C 10.8500 -12.8800
32 C1a C 9.6600 -13.5800
33 C1a C 10.8500 -11.4800
34 C8y C 15.8900 -10.7100
35 N4x N 16.7300 -11.8300
36 C8y C 18.0600 -11.4100
37 C8y C 18.0600 -10.0100
38 N5x N 16.7300 -9.5900
39 C8x C 19.2500 -12.1100
40 C8y C 20.4400 -11.4100
41 C8x C 20.4400 -10.0100
42 C8x C 19.2500 -9.3100
43 C8y C 21.7000 -12.1100
44 C8x C 21.8400 -13.5100
45 S2x S 23.1700 -13.7900
46 C8y C 23.8700 -12.6000
47 C8y C 22.9600 -11.5500
48 C8y C 25.2000 -12.0400
49 C8x C 25.0600 -10.6400
50 S2x S 23.6600 -10.3600
51 C8y C 26.3900 -12.7400
52 C8x C 26.3900 -14.1400
53 C8x C 27.5800 -14.8400
54 C8y C 28.8400 -14.1400
55 C8x C 28.8400 -12.7400
56 C8x C 27.5800 -12.0400
57 C8y C 30.0300 -14.8400
58 N4x N 30.1700 -16.2400
59 C8y C 31.5700 -16.5200
60 N5x N 32.2700 -15.3300
61 C8x C 31.2900 -14.2800
62 O7a O 25.9000 -21.7000
63 C1a C 25.2000 -22.9600
BOND 71
1 1 2 2
2 2 3 1
3 3 4 1
4 3 5 1
5 5 6 1
6 6 7 1
7 4 7 1
8 2 8 1
9 8 9 1
10 9 10 1
11 10 11 2
12 12 13 2
13 13 14 1
14 14 15 2
15 15 16 1
16 16 17 2
17 12 17 1
18 8 12 1 #Up
19 18 19 1
20 19 20 1
21 20 21 1
22 19 22 2
23 24 25 1
24 25 26 1
25 26 27 1
26 27 23 1
27 24 23 1
28 24 28 1
29 28 29 1
30 28 30 2
31 31 32 1
32 31 33 1
33 29 31 1 #Up
34 18 29 1
35 23 34 1 #Up
36 34 35 1
37 35 36 1
38 36 37 1
39 37 38 1
40 34 38 2
41 36 39 2
42 39 40 1
43 40 41 2
44 41 42 1
45 37 42 2
46 40 43 1
47 43 44 2
48 44 45 1
49 45 46 1
50 46 47 2
51 43 47 1
52 46 48 1
53 48 49 2
54 49 50 1
55 47 50 1
56 48 51 1
57 51 52 2
58 52 53 1
59 53 54 2
60 54 55 1
61 55 56 2
62 51 56 1
63 54 57 1
64 57 58 1
65 58 59 1
66 59 60 2
67 60 61 1
68 57 61 2
69 4 59 1 #Down
70 10 62 1
71 62 63 1
|