| Entry |
|
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| Name |
Domitroban calcium hydrate (JAN) |
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| Formula |
(C20H26NO4S)2. Ca. 2H2O
|
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| Exact mass |
828.3002
|
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| Mol weight |
829.088
|
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| Structure |
|
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| Efficacy |
Antiasthmatic, Thromboxane A2 (TXA2) receptor antagonist |
|---|
| Target |
|
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Thromboxane
TBXA2R
D09824 Domitroban calcium hydrate (JAN)
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 55
1 C1y C 12.0400 -9.6600
2 C1y C 10.5000 -9.1700
3 C1x C 8.5400 -9.8000
4 C1x C 8.5400 -11.2000
5 C1y C 9.8700 -10.4300
6 C1y C 12.0400 -10.9900
7 C1x C 9.9400 -7.6300
8 N1b N 13.2300 -12.0400
9 S4a S 14.4200 -11.3400
10 C8y C 15.6100 -12.0400
11 C8x C 15.6100 -13.4400
12 C8x C 16.8700 -14.1400
13 C8x C 18.0600 -13.4400
14 C8x C 18.0600 -12.0400
15 C8x C 16.8700 -11.3400
16 O3c O 15.4700 -10.3600
17 O3c O 13.4400 -10.2200
18 C1b C 13.2300 -8.9600
19 C2b C 14.4200 -9.6600
20 C2b C 15.8200 -9.6600
21 C1b C 17.0100 -8.9600
22 C1b C 18.2000 -9.6600
23 C1b C 19.3900 -8.9600
24 C6a C 20.5800 -9.6600
25 O6a O 21.7700 -8.9600 #-
26 O6a O 20.5800 -11.0600
27 Z Ca 24.5700 -9.1000 #2+
28 O0 O 25.9000 -11.2000
29 O0 O 25.9000 -12.8100
30 C1y C 12.0400 -9.6600
31 C1y C 10.5000 -9.1700
32 C1x C 8.5400 -9.8000
33 C1x C 8.5400 -11.2000
34 C1y C 9.8700 -10.4300
35 C1y C 12.0400 -10.9900
36 N1b N 13.2300 -12.0400
37 S4a S 14.4200 -11.3400
38 C8y C 15.6100 -12.0400
39 C8x C 15.6100 -13.4400
40 C8x C 16.8700 -14.1400
41 C8x C 18.0600 -13.4400
42 C8x C 18.0600 -12.0400
43 C8x C 16.8700 -11.3400
44 O3c O 15.4700 -10.3600
45 O3c O 13.4400 -10.2200
46 C1x C 9.9400 -7.6300
47 C1b C 13.2300 -8.9600
48 C2b C 14.4200 -9.6600
49 C2b C 15.8200 -9.6600
50 C1b C 17.0100 -8.9600
51 C1b C 18.2000 -9.6600
52 C1b C 19.3900 -8.9600
53 C6a C 20.5800 -9.6600
54 O6a O 21.7700 -8.9600 #-
55 O6a O 20.5800 -11.0600
BOND 56
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 2 7 1
8 7 5 1
9 6 8 1 #Up
10 8 9 1
11 9 10 1
12 10 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 14 15 2
17 10 15 1
18 9 16 2
19 9 17 2
20 18 19 1
21 1 18 1 #Down
22 19 20 2
23 21 22 1
24 21 20 1
25 22 23 1
26 23 24 1
27 24 25 1
28 24 26 2
29 30 31 1
30 31 32 1
31 32 33 1
32 33 34 1
33 34 35 1
34 30 35 1
35 31 46 1
36 46 34 1
37 35 36 1 #Up
38 36 37 1
39 37 38 1
40 38 39 2
41 39 40 1
42 40 41 2
43 41 42 1
44 42 43 2
45 38 43 1
46 37 44 2
47 37 45 2
48 47 48 1
49 30 47 1 #Down
50 48 49 2
51 50 51 1
52 50 49 1
53 51 52 1
54 52 53 1
55 53 54 1
56 53 55 2
BRACKET 1 7.9800 -14.4900 7.9800 -6.9300
1 22.7500 -6.9300 22.7500 -14.4900
1 2
ORIGINAL 1 1 2 3 4 5 6 10 11 12 13 14 15 16 17 18 19
1 7 8 9 20 21 22 23 24 25 26 27 28
REPEAT 1 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47
1 48 49 50 51 52 53 54 55 56 57 58 59
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