| Entry |
|
|---|
| Name |
Paritaprevir hydrate (JAN);
Paritaprevir dihydrate |
|---|
| Formula |
C40H43N7O7S. 2H2O
|
|---|
| Exact mass |
801.3156
|
|---|
| Mol weight |
801.9077
|
|---|
| 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 |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01820 Paritaprevir
D10597 Paritaprevir hydrate
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
D10597 Paritaprevir hydrate (JAN)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01820 Paritaprevir
Antimicrobials abbreviations [BR:br08327]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
DG01820 Paritaprevir
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 57
1 C1y C 19.9500 -16.5900
2 C1x C 21.2100 -17.0800
3 C1y C 22.1200 -16.1000
4 N1y N 21.4200 -14.9100
5 C1x C 20.1600 -15.2600
6 C5x C 23.5200 -16.1000
7 N1x N 24.2200 -14.9800
8 O5x O 23.5200 -13.7200
9 C5x C 22.1200 -13.7200
10 O5x O 24.2900 -17.2200
11 C1x C 23.4500 -11.3400
12 C1x C 22.0500 -11.3400
13 C1y C 21.3500 -12.4600
14 C1x C 26.1100 -11.2700
15 C1x C 25.4800 -10.0800
16 C1x C 24.1500 -10.0800
17 C1y C 27.4400 -14.0000
18 C2x C 28.2100 -12.6700
19 C2x C 27.5100 -11.2700
20 C1z C 26.4600 -14.9800
21 C1x C 27.7200 -15.3300
22 C8y C 18.4100 -18.5500
23 O2a O 18.4100 -17.2200
24 N1b N 19.9500 -12.5300
25 C5a C 19.2500 -11.2700
26 C8y C 17.9200 -11.2700
27 O5a O 19.9500 -10.0800
28 N5x N 17.2900 -10.0800
29 C8x C 15.8900 -10.0800
30 C8y C 15.1900 -11.2700
31 N5x N 15.8900 -12.4600
32 C8x C 17.2900 -12.4600
33 C1a C 13.7900 -11.2700
34 N5x N 17.2900 -19.2500
35 C8y C 17.2900 -20.6500
36 C8y C 18.4100 -21.3500
37 C8y C 19.6000 -20.6500
38 C8y C 19.6000 -19.2500
39 C8x C 20.8600 -21.3500
40 C8x C 22.0500 -20.6500
41 C8x C 22.0500 -19.2500
42 C8x C 20.8600 -18.5500
43 C8x C 16.0300 -21.3500
44 C8x C 16.0300 -22.7500
45 C8x C 17.2900 -23.4500
46 C8x C 18.4100 -22.7500
47 C5a C 26.4600 -16.3800
48 N1b N 25.2700 -17.0800
49 O5a O 27.6500 -17.0800
50 S4a S 25.2700 -18.4100
51 O3c O 26.6700 -18.4100
52 O3c O 23.8700 -18.4100
53 C1y C 25.2700 -19.8100
54 C1x C 24.5700 -21.0000
55 C1x C 25.9700 -21.0000
56 O0 O 23.6600 -23.4500
57 O0 O 26.7400 -23.3800
BOND 62
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 7 1
21 18 17 1
22 22 23 1
23 1 23 1 #Up
24 3 6 1
25 16 15 1
26 13 24 1 #Up
27 24 25 1
28 25 26 1
29 25 27 2
30 26 28 2
31 28 29 1
32 29 30 2
33 30 31 1
34 31 32 2
35 26 32 1
36 30 33 1
37 22 34 2
38 34 35 1
39 35 36 1
40 36 37 1
41 37 38 1
42 22 38 1
43 37 39 2
44 39 40 1
45 40 41 2
46 41 42 1
47 38 42 2
48 35 43 2
49 43 44 1
50 44 45 2
51 45 46 1
52 36 46 2
53 20 47 1 #Down
54 47 48 1
55 47 49 2
56 48 50 1
57 50 51 2
58 50 52 2
59 50 53 1
60 54 55 1
61 55 53 1
62 53 54 1
|
|---|
