| Entry |
|
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| Name |
Eritoran tetrasodium (USAN);
E5564 |
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| Formula |
C66H122N2O19P2. 4Na
|
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| Exact mass |
1400.7708
|
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| Mol weight |
1401.5835
|
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| Structure |
|
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| Simcomp |
|
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| Remark |
|
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| Efficacy |
Anti-inflammatory, Toll-like receptor antagonist |
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| Comment |
Lipid A analog
Treatment of sepsis and other diseases due to reaction to bacterial endotoxin (endotoxin antagonist)
|
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| Target |
|
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| Pathway |
| hsa04620 | Toll-like receptor signaling pathway |
|
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| Brite |
Target-based classification of drugs [BR:br08310]
Cytokines and receptors
Pattern recognition receptors
Toll-like receptors
TLR4 (CD284)
D04043 Eritoran tetrasodium (USAN)
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| Other DBs |
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| KCF data |
ATOM 93
1 Z Na 16.5473 -25.1626 #+
2 Z Na 16.4817 -23.4990 #+
3 Z Na 24.8548 -19.1523 #+
4 Z Na 24.7507 -17.1940 #+
5 C1y C 22.1200 -22.8900
6 C1y C 22.1200 -24.2900
7 C1y C 23.3100 -24.9900
8 C1y C 24.5700 -24.2900
9 C1y C 24.5700 -22.8900
10 O2x O 23.3100 -22.1900
11 C1b C 20.9300 -22.1900
12 O2a O 20.9300 -20.7900
13 C1a C 19.7400 -20.0900
14 O2b O 20.9300 -24.9900
15 P1b P 19.7400 -24.2900
16 O1c O 18.4800 -23.5900 #-
17 O1c O 20.4400 -23.1000
18 O1c O 19.0400 -25.4800 #-
19 O2a O 23.3100 -26.3900
20 C1b C 22.1200 -27.0900
21 C1b C 20.9300 -26.3900
22 C1c C 19.7400 -27.0900
23 C1b C 18.5500 -26.3900
24 C1b C 17.3600 -27.0900
25 O2a O 19.7400 -28.4900
26 C1a C 18.5500 -29.1900
27 C1b C 16.1700 -26.3900
28 C1b C 14.9800 -27.0900
29 C1b C 13.7900 -26.3900
30 C1b C 12.6000 -27.0900
31 C1a C 11.4100 -26.3900
32 N1b N 25.7600 -24.9900
33 C5a C 25.7600 -26.3900
34 O5a O 24.5700 -27.0900
35 C1b C 26.9500 -27.0900
36 C1b C 28.1400 -26.3900
37 C1b C 29.3300 -27.0900
38 C1b C 30.5200 -26.3900
39 C1b C 31.7100 -27.0900
40 C1b C 32.9000 -26.3900
41 C1b C 34.0900 -27.0900
42 C1b C 35.2800 -26.3900
43 C1b C 36.4700 -27.0900
44 C2b C 37.6600 -26.3900
45 C2b C 39.0600 -26.3900
46 C1b C 40.2500 -27.0900
47 C1b C 41.4400 -26.3900
48 C1b C 42.6300 -27.0900
49 C1b C 43.8200 -26.3900
50 C1b C 45.0100 -27.0900
51 C1a C 46.2000 -26.3900
52 O2a O 25.7600 -22.1900
53 C1b C 27.0200 -22.8900
54 C1y C 28.2100 -22.1200
55 C1y C 29.4000 -22.8200
56 C1y C 30.5900 -22.1200
57 C1y C 30.5900 -20.7200
58 C1y C 29.4000 -20.0200
59 O2x O 28.2100 -20.7200
60 O2b O 29.4000 -18.6200
61 P1b P 28.2100 -17.9200
62 O1c O 26.9500 -17.2200 #-
63 O1c O 28.9100 -16.7300
64 O1c O 27.5100 -19.1800 #-
65 N1b N 31.7800 -20.0200
66 C5a C 32.9700 -20.7200
67 C1b C 34.1600 -20.0200
68 C5a C 35.4200 -20.7200
69 C1b C 36.6100 -19.9500
70 O5a O 32.9700 -22.1200
71 O5a O 35.4200 -22.1200
72 C1b C 38.9900 -19.9500
73 C1b C 40.1800 -20.6500
74 C1b C 41.3700 -19.9500
75 C1b C 42.5600 -20.6500
76 C1b C 43.7500 -19.9500
77 C1b C 44.9400 -20.6500
78 C1b C 46.1300 -19.9500
79 C1b C 47.3200 -20.6500
80 C1b C 37.8000 -20.6500
81 C1a C 48.5100 -19.9500
82 O2a O 31.7800 -22.8200
83 C1b C 31.7800 -24.2200
84 C1b C 32.9700 -24.9200
85 C1b C 34.1600 -24.2200
86 C1b C 35.3500 -24.9200
87 C1b C 36.5400 -24.2200
88 C1b C 37.7300 -24.9200
89 C1b C 38.9200 -24.2200
90 C1b C 40.1100 -24.9200
91 C1b C 41.3000 -24.2200
92 C1a C 42.4900 -24.9200
93 O1a O 29.4000 -24.2200
BOND 90
1 5 6 1
2 6 7 1
3 7 8 1
4 8 9 1
5 9 10 1
6 5 10 1
7 5 11 1 #Up
8 11 12 1
9 12 13 1
10 6 14 1 #Down
11 14 15 1
12 15 16 1
13 15 17 2
14 15 18 1
15 7 19 1 #Up
16 19 20 1
17 20 21 1
18 21 22 1
19 22 23 1
20 23 24 1
21 22 25 1 #Down
22 25 26 1
23 24 27 1
24 27 28 1
25 28 29 1
26 29 30 1
27 30 31 1
28 8 32 1 #Down
29 32 33 1
30 33 34 2
31 33 35 1
32 35 36 1
33 36 37 1
34 37 38 1
35 38 39 1
36 39 40 1
37 40 41 1
38 41 42 1
39 42 43 1
40 43 44 1
41 44 45 2
42 45 46 1
43 46 47 1
44 47 48 1
45 48 49 1
46 49 50 1
47 50 51 1
48 9 52 1 #Up
49 52 53 1
50 54 53 1 #Up
51 54 55 1
52 55 56 1
53 56 57 1
54 57 58 1
55 58 59 1
56 54 59 1
57 58 60 1 #Down
58 60 61 1
59 61 62 1
60 61 63 2
61 61 64 1
62 57 65 1 #Down
63 65 66 1
64 66 67 1
65 67 68 1
66 68 69 1
67 66 70 2
68 68 71 2
69 72 73 1
70 73 74 1
71 74 75 1
72 75 76 1
73 76 77 1
74 77 78 1
75 78 79 1
76 72 80 1
77 80 69 1
78 79 81 1
79 56 82 1 #Up
80 82 83 1
81 83 84 1
82 84 85 1
83 85 86 1
84 86 87 1
85 87 88 1
86 88 89 1
87 89 90 1
88 90 91 1
89 91 92 1
90 55 93 1 #Down
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