| Entry |
|
|---|
| Name |
Deldeprevir (USAN/INN);
Neceprevir |
|---|
| Formula |
C45H56F2N6O8S2
|
|---|
| Exact mass |
910.3569
|
|---|
| Mol weight |
911.09
|
|---|
| 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
DG01816 Deldeprevir
D10393 Deldeprevir
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
D10393 Deldeprevir (USAN/INN)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01816 Deldeprevir
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 63
1 C1x C 19.8750 -11.6778
2 C1x C 18.4612 -11.6778
3 C1y C 17.7542 -12.8796
4 C5x C 18.4612 -14.0814
5 O5x O 19.8750 -14.0814
6 C1y C 24.1874 -14.3642
7 C2x C 24.6822 -12.8796
8 C2x C 23.9753 -11.6778
9 N1y N 17.7542 -15.2832
10 C1y C 18.4612 -16.4850
11 C5x C 19.8750 -16.4850
12 N1x N 20.7941 -15.2832
13 C1x C 16.4110 -15.5660
14 C1y C 16.2696 -16.9091
15 C1x C 17.5422 -17.4747
16 O5x O 20.5113 -17.6161
17 C1z C 23.1270 -15.2832
18 C1x C 24.3994 -15.7074
19 C5a C 23.1270 -16.6971
20 O5a O 21.9252 -17.3333
21 N1b N 24.3287 -17.3333
22 S4a S 25.5305 -16.6971
23 O3c O 26.5909 -17.3333
24 O3c O 25.5305 -15.2832
25 C1y C 26.6616 -15.9901
26 C1x C 28.0755 -15.8487
27 C1x C 27.2272 -14.7176
28 O2a O 15.0678 -17.6161
29 C8y C 15.0678 -19.0300
30 C8y C 14.0074 -19.6662
31 C8y C 14.0074 -21.0801
32 N5x N 15.0678 -21.7870
33 C8y C 16.2696 -21.0801
34 C8x C 16.2696 -19.6662
35 C8x C 12.7349 -19.0300
36 C8x C 11.5331 -19.6662
37 C8y C 11.5331 -21.0801
38 C8y C 12.7349 -21.7870
39 C1a C 12.7349 -23.1302
40 O2a O 10.3313 -21.7870
41 C1a C 9.2002 -21.0801
42 C8y C 17.4715 -21.7870
43 C8x C 17.9663 -23.0595
44 S2x S 19.3802 -23.0595
45 C8y C 19.8043 -21.7870
46 N5x N 18.6026 -20.9387
47 C1a C 22.0665 -21.7870
48 C1c C 20.8648 -21.0801
49 C1a C 20.8648 -19.6662
50 C1b C 16.3403 -12.8796
51 C5a C 15.6333 -11.6552
52 N1y N 14.2196 -11.6552
53 O5a O 16.3306 -10.4478
54 C1x C 13.5223 -10.4477
55 C1z C 12.1084 -10.4479
56 C1x C 11.4017 -11.6725
57 C1x C 12.0989 -12.8798
58 C1x C 13.5128 -12.8797
59 X F 12.8006 -9.2487
60 C1x C 22.5614 -11.6893
61 C1x C 21.8395 -10.4621
62 C1x C 20.5820 -10.4534
63 X F 10.7084 -10.4479
BOND 70
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 2
5 6 7 1 #Down
6 7 8 2
7 4 9 1
8 9 10 1
9 10 11 1
10 11 12 1
11 9 13 1
12 13 14 1
13 14 15 1
14 10 15 1
15 11 16 2
16 6 17 1
17 17 18 1
18 18 6 1
19 17 12 1 #Up
20 17 19 1 #Down
21 19 20 2
22 19 21 1
23 21 22 1
24 22 23 2
25 22 24 2
26 22 25 1
27 26 27 1
28 27 25 1
29 25 26 1
30 14 28 1 #Up
31 28 29 1
32 29 30 2
33 30 31 1
34 31 32 2
35 32 33 1
36 33 34 2
37 29 34 1
38 30 35 1
39 35 36 2
40 36 37 1
41 37 38 2
42 31 38 1
43 38 39 1
44 37 40 1
45 40 41 1
46 33 42 1
47 42 43 2
48 43 44 1
49 44 45 1
50 45 46 2
51 42 46 1
52 47 48 1
53 48 45 1
54 48 49 1
55 3 50 1 #Up
56 50 51 1
57 51 52 1
58 51 53 2
59 52 54 1
60 54 55 1
61 55 56 1
62 56 57 1
63 57 58 1
64 52 58 1
65 55 59 1
66 8 60 1
67 60 61 1
68 1 62 1
69 62 61 1
70 55 63 1
|
|---|
