| Entry |
|
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| Name |
Trecetilide fumarate (USAN) |
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| Formula |
(C21H37FN2O3S)2. C4H4O4
|
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| Exact mass |
948.5127
|
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| Mol weight |
949.2591
|
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| Structure |
|
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| Simcomp |
|
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| Remark |
|
|---|
| Efficacy |
Antiarrhythmic, Potassium channel blocker |
|---|
| Comment |
Class III antiarrhythmic agent
Sematilide derivative
|
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| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Ion channels
Voltage-gated ion channels
Potassium channels
KCNH2
D06206 Trecetilide fumarate (USAN)
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 64
1 C6a C 41.0200 -19.6000
2 C2b C 42.2100 -20.3000
3 O6a O 39.7600 -20.3000
4 O6a O 41.0200 -18.2000
5 C2b C 43.4000 -19.6000
6 C6a C 44.6600 -20.3000
7 O6a O 45.8500 -19.6000
8 O6a O 44.6600 -21.7000
9 C8y C 29.3300 -20.4400
10 C8x C 29.3300 -21.8400
11 C8x C 30.5200 -19.7400
12 C1c C 28.0700 -19.7400
13 C8x C 30.5200 -22.6100
14 C8x C 31.7800 -20.4400
15 C1b C 26.8800 -20.4400
16 O1a O 28.0700 -18.3400
17 C8y C 31.7800 -21.8400
18 C1b C 25.6200 -19.7400
19 N1b N 32.9700 -22.5400
20 C1b C 24.4300 -20.4400
21 S4a S 34.2300 -21.8400
22 N1c N 23.2400 -19.7400
23 C1a C 35.4200 -22.5400
24 O3c O 32.9700 -21.1400
25 O3c O 35.2800 -21.1400
26 C1b C 23.2400 -18.3400
27 C1a C 24.4300 -17.6400
28 C1b C 21.9800 -20.4400
29 C1b C 20.7900 -19.7400
30 C1b C 19.6000 -20.4400
31 C1b C 18.4100 -19.7400
32 C1b C 17.1500 -20.4400
33 C1d C 15.9600 -19.7400
34 C1a C 14.7700 -20.4400
35 X F 17.1500 -19.0400
36 C1a C 14.7700 -19.0400
37 C8y C 29.3300 -20.4400
38 C8x C 29.3300 -21.8400
39 C8x C 30.5200 -22.6100
40 C8y C 31.7800 -21.8400
41 N1b N 32.9700 -22.5400
42 S4a S 34.2300 -21.8400
43 C1a C 35.4200 -22.5400
44 O3c O 32.9700 -21.1400
45 O3c O 35.2800 -21.1400
46 C8x C 31.7800 -20.4400
47 C8x C 30.5200 -19.7400
48 C1c C 28.0700 -19.7400
49 C1b C 26.8800 -20.4400
50 C1b C 25.6200 -19.7400
51 C1b C 24.4300 -20.4400
52 N1c N 23.2400 -19.7400
53 C1b C 23.2400 -18.3400
54 C1a C 24.4300 -17.6400
55 C1b C 21.9800 -20.4400
56 C1b C 20.7900 -19.7400
57 C1b C 19.6000 -20.4400
58 C1b C 18.4100 -19.7400
59 C1b C 17.1500 -20.4400
60 C1d C 15.9600 -19.7400
61 C1a C 14.7700 -20.4400
62 X F 17.1500 -19.0400
63 C1a C 14.7700 -19.0400
64 O1a O 28.0700 -18.3400
BOND 63
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 5 6 1
6 6 7 1
7 6 8 2
8 9 10 1
9 9 11 2
10 9 12 1
11 10 13 2
12 11 14 1
13 12 15 1
14 12 16 1 #Down
15 13 17 1
16 15 18 1
17 17 19 1
18 18 20 1
19 19 21 1
20 20 22 1
21 21 23 1
22 21 24 2
23 21 25 2
24 22 26 1
25 14 17 2
26 26 27 1
27 22 28 1
28 28 29 1
29 29 30 1
30 30 31 1
31 31 32 1
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 1
36 37 38 1
37 37 47 2
38 37 48 1
39 38 39 2
40 47 46 1
41 48 49 1
42 48 64 1 #Down
43 39 40 1
44 49 50 1
45 40 41 1
46 50 51 1
47 41 42 1
48 51 52 1
49 42 43 1
50 42 44 2
51 42 45 2
52 52 53 1
53 46 40 2
54 53 54 1
55 52 55 1
56 55 56 1
57 56 57 1
58 57 58 1
59 58 59 1
60 59 60 1
61 60 61 1
62 60 62 1
63 60 63 1
BRACKET 1 12.3200 -24.6400 12.3200 -15.9600
1 37.3800 -15.9600 37.3800 -24.6400
1 2
ORIGINAL 1 9 10 13 17 19 21 23 24 25 14 11 12 15 18 20 22
1 26 27 28 29 30 31 32 33 34 35 36 16
REPEAT 1 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52
1 53 54 55 56 57 58 59 60 61 62 63 64
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