| Entry |
|
|---|
| Name |
Deldeprevir sodium (USAN);
Neceprevir sodium |
|---|
| Formula |
C45H55F2N6O8S2. Na
|
|---|
| Exact mass |
932.3389
|
|---|
| Mol weight |
933.07
|
|---|
| 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
D10394 Deldeprevir sodium
Antimicrobials [BR:br08307]
Antivirals
Polyprotein cleavage inhibitor
HCV NS3/4A inhibitor
D10394 Deldeprevir sodium (USAN)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG02001 HCV NS3/4A protease inhibitor
DG01816 Deldeprevir
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 64
1 C1x C 16.4845 -11.7370
2 C1x C 15.0871 -11.7370
3 C1y C 14.3884 -12.9247
4 C5x C 15.0871 -14.1125
5 O5x O 16.4845 -14.1125
6 C1y C 20.8163 -14.3920
7 C2x C 21.3054 -12.9247
8 C2x C 20.6067 -11.7370
9 N1y N 14.3884 -15.3003
10 C1y C 15.0871 -16.5579
11 C5x C 16.4845 -16.5579
12 N1x N 17.3928 -15.3003
13 C1x C 12.9910 -15.5797
14 C1y C 12.8513 -16.9771
15 C1x C 14.1788 -17.5360
16 O5x O 17.1133 -17.6758
17 C1z C 19.6984 -15.3003
18 C1x C 21.0259 -15.7195
19 C5a C 19.6984 -16.7675
20 O5a O 18.5106 -17.3963
21 N1b N 20.9560 -17.3963 #-
22 S4a S 22.1438 -16.7675
23 O3c O 23.1918 -17.3963
24 O3c O 22.1438 -15.3003
25 C1y C 23.2617 -15.9989
26 C1x C 24.6591 -15.8592
27 C1x C 23.8206 -14.7413
28 O2a O 11.6635 -17.6758
29 C8y C 11.6635 -19.0731
30 C8y C 10.6155 -19.7020
31 C8y C 10.6155 -21.0993
32 N5x N 11.6635 -21.7980
33 C8y C 12.8513 -21.0993
34 C8x C 12.8513 -19.7020
35 C8x C 9.3579 -19.0731
36 C8x C 8.1701 -19.7020
37 C8y C 8.1701 -21.0993
38 C8y C 9.3579 -21.7980
39 C1a C 9.3579 -23.1255
40 O2a O 6.9824 -21.7980
41 C1a C 5.7946 -21.0993
42 C8y C 14.1089 -21.7980
43 C8x C 14.5980 -23.0556
44 S2x S 15.9954 -23.0556
45 C8y C 16.4146 -21.7980
46 N5x N 15.2268 -20.9596
47 C1a C 18.6504 -21.7980
48 C1c C 17.4626 -21.0993
49 C1a C 17.4626 -19.7020
50 C1b C 12.9212 -12.9247
51 C5a C 12.2225 -11.7370
52 N1y N 10.8251 -11.7370
53 O5a O 12.9212 -10.4793
54 C1x C 10.1264 -10.4793
55 C1z C 8.7291 -10.4793
56 C1x C 8.0304 -11.7370
57 C1x C 8.7291 -12.9247
58 C1x C 10.1264 -12.9247
59 X F 9.4278 -9.2916
60 C1x C 19.1395 -11.7370
61 C1x C 18.4408 -10.4793
62 C1x C 17.1831 -10.4793
63 X F 7.3291 -10.4793
64 Z Na 22.3300 -20.5100 #+
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
|
|---|
