| Entry |
|
|---|
| Name |
Ombitasvir hydrate (JAN);
Ombitasvir heminonahydrate |
|---|
| Formula |
(C50H67N7O8)2. 9H2O
|
|---|
| Exact mass |
1949.1053
|
|---|
| Mol weight |
1950.35
|
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| Structure |
|
|---|
| Class |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antiviral, NS5A inhibitor |
|---|
| Comment |
Treatment of hepatitis C
|
|---|
| Target |
|
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| Pathway |
|
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| Brite |
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG01999 HCV NS5A inhibitor
DG01819 Ombitasvir
D10598 Ombitasvir hydrate
Antimicrobials [BR:br08307]
Antivirals
Genome replication inhibitor
HCV NS5A/NS5B inhibitor
D10598 Ombitasvir hydrate (JAN)
Drug groups [BR:br08330]
Antiviral
DG03198 Anti-HCV agent
DG01999 HCV NS5A inhibitor
DG01819 Ombitasvir
Antimicrobials abbreviations [BR:br08327]
Antivirals
Genome replication inhibitor
HCV NS5A/NS5B inhibitor
DG01819 Ombitasvir
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 139
1 C8x C 19.7400 -14.4900
2 C8x C 19.7400 -15.8900
3 C8y C 20.9300 -16.5900
4 C8x C 22.1900 -15.8900
5 C8x C 22.1900 -14.4900
6 C8y C 20.9300 -13.8600
7 N1y N 20.9300 -17.9900
8 C1d C 20.9300 -12.4600
9 C1a C 20.9300 -11.0600
10 C1a C 19.5300 -12.4600
11 C1a C 22.3300 -12.4600
12 C1y C 19.8100 -18.8300
13 C1x C 20.2300 -20.1600
14 C1x C 21.6300 -20.1600
15 C1y C 22.1200 -18.8300
16 C8x C 23.3100 -16.7300
17 C8y C 23.3100 -18.1300
18 C8x C 24.5000 -18.8300
19 C8x C 25.7600 -18.1300
20 C8y C 25.7600 -16.7300
21 C8x C 24.5000 -16.0300
22 C8y C 16.2400 -16.7300
23 C8x C 16.2400 -18.1300
24 C8x C 17.4300 -18.8300
25 C8y C 18.6900 -18.1300
26 C8x C 18.6900 -16.7300
27 C8x C 17.4300 -16.0300
28 N1b N 15.0500 -16.0300
29 C5a C 13.8600 -16.7300
30 C1y C 12.6700 -16.0300
31 O5a O 13.8600 -18.1300
32 N1y N 11.4800 -16.8700
33 C1x C 10.3600 -16.0300
34 C1x C 10.7800 -14.7000
35 C1x C 12.1800 -14.7000
36 C5a C 11.4800 -18.2700
37 C1c C 10.2200 -18.9700
38 O5a O 12.6700 -18.9700
39 C1c C 9.0300 -18.2000
40 C1a C 7.8400 -18.9000
41 C1a C 9.0300 -16.8000
42 N1b N 10.2200 -20.3700
43 C7a C 9.0300 -21.0700
44 O7a O 7.8400 -20.3700
45 C1a C 6.5800 -21.0700
46 O6a O 9.0300 -22.4700
47 N1b N 26.9500 -16.0300
48 C5a C 28.1400 -16.7300
49 C1y C 29.3300 -16.0300
50 O5a O 28.1400 -18.1300
51 N1y N 30.5200 -16.8700
52 C1x C 31.6400 -16.0300
53 C1x C 31.2200 -14.7000
54 C1x C 29.8200 -14.7000
55 C5a C 30.5200 -18.2700
56 C1c C 31.7800 -18.9700
57 O5a O 29.3300 -18.9700
58 C1c C 32.9700 -18.2000
59 C1a C 34.1600 -18.9000
60 C1a C 32.9700 -16.8000
61 N1b N 31.7800 -20.3700
62 C7a C 32.9700 -21.0700
63 O7a O 34.1600 -20.3700
64 C1a C 35.4200 -21.0700
65 O6a O 32.9700 -22.4700
66 O0 O 42.6300 -17.4300
67 C8x C 19.7400 -14.4900
68 C8x C 19.7400 -15.8900
69 C8y C 20.9300 -16.5900
70 C8x C 22.1900 -15.8900
71 C8x C 22.1900 -14.4900
72 C8y C 20.9300 -13.8600
73 C1d C 20.9300 -12.4600
74 C1a C 20.9300 -11.0600
75 C1a C 19.5300 -12.4600
76 C1a C 22.3300 -12.4600
77 N1y N 20.9300 -17.9900
78 C1y C 19.8100 -18.8300
79 C1x C 20.2300 -20.1600
80 C1x C 21.6300 -20.1600
81 C1y C 22.1200 -18.8300
82 C8y C 23.3100 -18.1300
83 C8x C 23.3100 -16.7300
84 C8x C 24.5000 -16.0300
85 C8y C 25.7600 -16.7300
86 C8x C 25.7600 -18.1300
87 C8x C 24.5000 -18.8300
88 N1b N 26.9500 -16.0300
89 C5a C 28.1400 -16.7300
90 C1y C 29.3300 -16.0300
91 C1x C 29.8200 -14.7000
92 C1x C 31.2200 -14.7000
93 C1x C 31.6400 -16.0300
94 N1y N 30.5200 -16.8700
95 C5a C 30.5200 -18.2700
96 C1c C 31.7800 -18.9700
97 C1c C 32.9700 -18.2000
98 C1a C 34.1600 -18.9000
99 C1a C 32.9700 -16.8000
100 N1b N 31.7800 -20.3700
101 C7a C 32.9700 -21.0700
102 O7a O 34.1600 -20.3700
103 C1a C 35.4200 -21.0700
104 O6a O 32.9700 -22.4700
105 O5a O 29.3300 -18.9700
106 O5a O 28.1400 -18.1300
107 C8y C 18.6900 -18.1300
108 C8x C 17.4300 -18.8300
109 C8x C 16.2400 -18.1300
110 C8y C 16.2400 -16.7300
111 C8x C 17.4300 -16.0300
112 C8x C 18.6900 -16.7300
113 N1b N 15.0500 -16.0300
114 C5a C 13.8600 -16.7300
115 C1y C 12.6700 -16.0300
116 C1x C 12.1800 -14.7000
117 C1x C 10.7800 -14.7000
118 C1x C 10.3600 -16.0300
119 N1y N 11.4800 -16.8700
120 C5a C 11.4800 -18.2700
121 C1c C 10.2200 -18.9700
122 C1c C 9.0300 -18.2000
123 C1a C 7.8400 -18.9000
124 C1a C 9.0300 -16.8000
125 N1b N 10.2200 -20.3700
126 C7a C 9.0300 -21.0700
127 O7a O 7.8400 -20.3700
128 C1a C 6.5800 -21.0700
129 O6a O 9.0300 -22.4700
130 O5a O 12.6700 -18.9700
131 O5a O 13.8600 -18.1300
132 O0 O 42.6300 -17.4300
133 O0 O 42.6300 -17.4300
134 O0 O 42.6300 -17.4300
135 O0 O 42.6300 -17.4300
136 O0 O 42.6300 -17.4300
137 O0 O 42.6300 -17.4300
138 O0 O 42.6300 -17.4300
139 O0 O 42.6300 -17.4300
BOND 140
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 3 7 1
8 6 8 1
9 8 9 1
10 8 10 1
11 8 11 1
12 7 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 7 15 1
17 16 17 2
18 17 18 1
19 18 19 2
20 19 20 1
21 20 21 2
22 16 21 1
23 15 17 1 #Down
24 22 23 2
25 23 24 1
26 24 25 2
27 25 26 1
28 26 27 2
29 22 27 1
30 12 25 1 #Up
31 22 28 1
32 28 29 1
33 30 29 1 #Up
34 29 31 2
35 32 33 1
36 33 34 1
37 34 35 1
38 35 30 1
39 32 30 1
40 32 36 1
41 36 37 1
42 36 38 2
43 37 39 1
44 39 40 1
45 39 41 1
46 37 42 1 #Up
47 42 43 1
48 43 44 1
49 44 45 1
50 43 46 2
51 47 48 1
52 49 48 1 #Down
53 48 50 2
54 51 52 1
55 52 53 1
56 53 54 1
57 54 49 1
58 51 49 1
59 51 55 1
60 55 56 1
61 55 57 2
62 56 58 1
63 58 59 1
64 58 60 1
65 56 61 1 #Down
66 61 62 1
67 62 63 1
68 63 64 1
69 62 65 2
70 47 20 1
71 67 68 2
72 68 69 1
73 69 70 2
74 70 71 1
75 71 72 2
76 67 72 1
77 69 77 1
78 72 73 1
79 73 74 1
80 73 75 1
81 73 76 1
82 77 78 1
83 78 79 1
84 79 80 1
85 80 81 1
86 77 81 1
87 83 82 2
88 82 87 1
89 87 86 2
90 86 85 1
91 85 84 2
92 83 84 1
93 81 82 1 #Down
94 110 109 2
95 109 108 1
96 108 107 2
97 107 112 1
98 112 111 2
99 110 111 1
100 78 107 1 #Up
101 110 113 1
102 113 114 1
103 115 114 1 #Up
104 114 131 2
105 119 118 1
106 118 117 1
107 117 116 1
108 116 115 1
109 119 115 1
110 119 120 1
111 120 121 1
112 120 130 2
113 121 122 1
114 122 123 1
115 122 124 1
116 121 125 1 #Up
117 125 126 1
118 126 127 1
119 127 128 1
120 126 129 2
121 88 89 1
122 90 89 1 #Down
123 89 106 2
124 94 93 1
125 93 92 1
126 92 91 1
127 91 90 1
128 94 90 1
129 94 95 1
130 95 96 1
131 95 105 2
132 96 97 1
133 97 98 1
134 97 99 1
135 96 100 1 #Down
136 100 101 1
137 101 102 1
138 102 103 1
139 101 104 2
140 88 85 1
BRACKET 1 4.4100 -23.5200 4.4100 -8.4000
1 37.2400 -8.4000 37.2400 -23.5200
1 2
ORIGINAL 1 1 2 3 4 5 6 8 9 10 11 7 12 13 14 15 17
1 16 21 20 19 18 47 48 49 54 53 52 51 55 56 58 59
1 60 61 62 63 64 65 57 50 25 24 23 22 27 26 28 29
1 30 35 34 33 32 36 37 39 40 41 42 43 44 45 46 38
1 31
REPEAT 1 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82
1 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98
1 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114
1 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
1 131
2 40.4600 -18.3400 40.4600 -16.1700
2 43.4700 -16.1700 43.4700 -18.3400
2 9
ORIGINAL 2 66
REPEAT 2 132 133 134 135 136 137 138 139
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