| Entry |
|
|---|
| Name |
Alisporivir (USAN) |
|---|
| Formula |
C63H113N11O12
|
|---|
| Exact mass |
1215.8570
|
|---|
| Mol weight |
1216.64
|
|---|
| Structure |
|
|---|
| Efficacy |
Antiviral, Cyclophilin inhibitor |
|---|
| Comment |
Cyclosporine [DR: D00184] derivative
Treatment of chronic hepatitis C
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
Peptidylprolyl isomerase
PPIA
D10087 Alisporivir (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 86
1 C1c C 15.5050 -19.1241
2 C1a C 18.1201 -20.4776
3 N1c N 18.1201 -19.1241
4 C5a C 16.9479 -18.4473
5 O5a O 20.4645 -20.2069
6 C5a C 20.4645 -19.1241
7 C1c C 19.2923 -18.4473
8 C1b C 22.8089 -21.0867
9 C1c C 22.8089 -19.1241
10 N1c N 21.6367 -18.4473
11 N1c N 25.1533 -19.1241
12 C5a C 23.9811 -18.4473
13 C5a C 27.4977 -19.1241
14 C1c C 26.3255 -18.4473
15 O5a O 28.6699 -21.1544
16 C5a C 29.8421 -20.4776
17 C1c C 29.8421 -19.1241
18 N1c N 28.6699 -18.4473
19 O5a O 28.6699 -23.2524
20 C5a C 29.8421 -23.9292
21 C1c C 31.0143 -23.2524
22 N1b N 31.0143 -21.1544
23 O5a O 27.4977 -23.9292
24 C5a C 27.4977 -25.2827
25 C1c C 28.6699 -25.9595
26 N1c N 29.8421 -25.2827
27 C1c C 25.1533 -23.9292
28 C1c C 25.1533 -25.2827
29 N1c N 26.3255 -25.9595
30 N1b N 22.8089 -25.2827
31 C5a C 23.9811 -25.9595
32 O5a O 20.4645 -24.1322
33 C5a C 20.4645 -25.2827
34 C1c C 21.6367 -25.9595
35 C1b C 18.1201 -23.2524
36 C1c C 18.1201 -25.2827
37 N1c N 19.2923 -25.9595
38 N1b N 15.7757 -25.2827
39 C5a C 16.9479 -25.9595
40 O5a O 27.4977 -20.4775
41 O5a O 16.9479 -17.2293
42 C1b C 19.2923 -16.3493
43 C1c C 18.1221 -15.6737
44 C1a C 18.1229 -14.3192
45 C1a C 16.9670 -16.3402
46 C1a C 21.6367 -17.0941
47 C1c C 21.6406 -21.7613
48 O5a O 23.9811 -17.0939
49 C1c C 26.3255 -16.7554
50 C1a C 25.1591 -16.0820
51 C1a C 27.5035 -16.0752
52 C1a C 28.6699 -17.0942
53 C1a C 28.6699 -27.3126
54 C1b C 26.3255 -27.3130
55 C1a C 25.1591 -27.9864
56 C1a C 26.3474 -23.2394
57 C1a C 24.0034 -23.2651
58 O5a O 23.9811 -27.3129
59 C1c C 21.6367 -27.3127
60 C1a C 22.8290 -28.0014
61 C1a C 20.4847 -27.9781
62 C1a C 19.2923 -27.3130
63 C1c C 19.3104 -22.5650
64 O5a O 16.9479 -27.3128
65 C1a C 14.6035 -18.4473
66 C1c C 15.7757 -23.9292
67 C1a C 16.9479 -23.2524
68 C5a C 14.6035 -23.2524
69 O5a O 13.4477 -23.9199
70 N1b N 14.6034 -21.1546
71 C1a C 20.4867 -21.0949
72 C1a C 21.6405 -23.1168
73 C1c C 31.0221 -18.4428
74 O1a O 32.1819 -19.1125
75 C1c C 31.0221 -17.0939
76 C1a C 29.8356 -16.4088
77 C1b C 32.1799 -16.4253
78 C2b C 33.3287 -17.0886
79 C2b C 34.4801 -16.4237
80 C1a C 35.6302 -17.0878
81 C1b C 32.1780 -23.9243
82 C1a C 33.3297 -23.2593
83 C1a C 31.0221 -25.9640
84 C1a C 20.4756 -23.2376
85 C1a C 19.3101 -21.2222
86 C1a C 25.1531 -20.5098
BOND 86
1 2 3 1
2 3 4 1
3 1 4 1
4 5 6 2
5 6 7 1
6 3 7 1
7 9 8 1 #Down
8 9 10 1
9 6 10 1
10 11 12 1
11 9 12 1
12 13 14 1
13 11 14 1
14 15 16 2
15 16 17 1
16 17 18 1 #Up
17 13 18 1
18 19 20 2
19 20 21 1
20 21 22 1
21 16 22 1
22 23 24 2
23 24 25 1
24 25 26 1
25 20 26 1
26 28 27 1 #Down
27 28 29 1
28 24 29 1
29 30 31 1
30 28 31 1
31 32 33 2
32 33 34 1
33 30 34 1
34 36 35 1 #Down
35 36 37 1
36 33 37 1
37 38 39 1
38 36 39 1
39 13 40 2
40 4 41 2
41 7 42 1 #Up
42 42 43 1
43 43 44 1
44 43 45 1
45 10 46 1
46 8 47 1
47 12 48 2
48 14 49 1 #Up
49 49 50 1
50 49 51 1
51 18 52 1
52 25 53 1 #Down
53 29 54 1
54 54 55 1
55 27 56 1
56 27 57 1
57 31 58 2
58 34 59 1 #Up
59 59 60 1
60 59 61 1
61 37 62 1
62 35 63 1
63 39 64 2
64 1 65 1 #Down
65 38 66 1
66 66 67 1 #Down
67 66 68 1
68 68 69 2
69 68 70 1
70 1 70 1
71 47 71 1
72 47 72 1
73 17 73 1
74 73 74 1 #Up
75 73 75 1
76 75 76 1 #Down
77 75 77 1
78 77 78 1
79 78 79 2
80 79 80 1
81 21 81 1 #Up
82 81 82 1
83 26 83 1
84 63 84 1
85 63 85 1
86 11 86 1
|
|---|
