| Entry |
|
|---|
| Name |
Mitemcinal fumarate (USAN) |
|---|
| Formula |
(C40H69NO12)2. C4H4O4
|
|---|
| Exact mass |
1626.9749
|
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| Mol weight |
1628.02
|
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| Structure |
|
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| Efficacy |
Prokinetic, Motilin receptor agonist |
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| Comment |
Erythromycin derivative
Treatment of gastroparesis, Gastroesophageal reflux disease
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Motilin
MLNR
D05053 Mitemcinal fumarate (USAN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 114
1 C6a C 41.2145 -35.0262
2 C2b C 42.4200 -35.7249
3 O6a O 40.0091 -35.7249
4 O6a O 41.2145 -33.6345
5 C2b C 43.6311 -35.0262
6 C6a C 44.8365 -35.7249
7 O6a O 46.0419 -35.0262
8 O6a O 44.8365 -37.1166
9 C1z C 27.6102 -30.3642
10 C1y C 27.6102 -31.7590
11 C2y C 30.0513 -31.7590
12 C1y C 30.0513 -30.3642
13 C5x C 28.7959 -29.6667
14 C1a C 27.9590 -33.5724
15 C1z C 30.0513 -34.5488
16 C1x C 31.2369 -33.8513
17 C2y C 31.2369 -32.4565
18 O7x O 26.4246 -32.4565
19 C7x C 26.4246 -33.8513
20 C1y C 27.6102 -34.5488
21 C1y C 27.6102 -35.9436
22 C1y C 28.7959 -36.6411
23 C1y C 30.0513 -35.9436
24 C1a C 31.2369 -29.6667
25 C1b C 26.4246 -31.0616
26 C1a C 31.2369 -35.2463
27 C1a C 28.7959 -38.0359
28 O5x O 28.7959 -28.2719
29 C1a C 26.4246 -29.6667
30 O2a O 26.4246 -36.6411
31 O2a O 31.2369 -36.6411
32 C1a C 32.4225 -31.7590
33 O2a O 27.6102 -28.7601
34 O6a O 25.2390 -34.5488
35 O2x O 29.4236 -33.2934
36 C1y C 32.4923 -37.3386
37 C1y C 32.4923 -38.7334
38 C1y C 33.6779 -39.4309
39 C1x C 34.8636 -38.7334
40 C1y C 34.8636 -37.3386
41 O2x O 33.6779 -36.6411
42 C1a C 36.0744 -36.6460
43 C1y C 26.4360 -38.0359
44 C1x C 25.2953 -38.7481
45 C1z C 25.2366 -40.1429
46 C1y C 26.4502 -40.8305
47 C1y C 27.6610 -40.1183
48 O2x O 27.6496 -38.7234
49 O2a O 24.0426 -40.8453
50 C1a C 28.8933 -40.8164
51 C1a C 22.8289 -40.1576
52 C1a C 25.2109 -31.7492
53 O1a O 26.4617 -42.2037
54 N1c N 33.6783 -40.8098
55 C1c C 34.9103 -41.5211
56 C1a C 32.4967 -41.4925
57 C1a C 36.1126 -40.8269
58 C1a C 34.9102 -42.9004
59 O1a O 31.2628 -39.4371
60 C1a C 25.2366 -41.9545
61 C1a C 26.4299 -27.9693
62 C1z C 27.6102 -30.3642
63 C1y C 27.6102 -31.7590
64 O7x O 26.4246 -32.4565
65 C7x C 26.4246 -33.8513
66 C1y C 27.6102 -34.5488
67 C1a C 27.9590 -33.5724
68 C1y C 27.6102 -35.9436
69 C1y C 28.7959 -36.6411
70 C1y C 30.0513 -35.9436
71 C1z C 30.0513 -34.5488
72 C1x C 31.2369 -33.8513
73 C2y C 31.2369 -32.4565
74 C2y C 30.0513 -31.7590
75 C1y C 30.0513 -30.3642
76 C5x C 28.7959 -29.6667
77 O5x O 28.7959 -28.2719
78 C1a C 31.2369 -29.6667
79 O2x O 29.4236 -33.2934
80 C1a C 32.4225 -31.7590
81 C1a C 31.2369 -35.2463
82 O2a O 31.2369 -36.6411
83 C1y C 32.4923 -37.3386
84 C1y C 32.4923 -38.7334
85 C1y C 33.6779 -39.4309
86 C1x C 34.8636 -38.7334
87 C1y C 34.8636 -37.3386
88 O2x O 33.6779 -36.6411
89 C1a C 36.0744 -36.6460
90 N1c N 33.6783 -40.8098
91 C1c C 34.9103 -41.5211
92 C1a C 36.1126 -40.8269
93 C1a C 34.9102 -42.9004
94 C1a C 32.4967 -41.4925
95 O1a O 31.2628 -39.4371
96 C1a C 28.7959 -38.0359
97 O2a O 26.4246 -36.6411
98 C1y C 26.4360 -38.0359
99 C1x C 25.2953 -38.7481
100 C1z C 25.2366 -40.1429
101 C1y C 26.4502 -40.8305
102 C1y C 27.6610 -40.1183
103 O2x O 27.6496 -38.7234
104 C1a C 28.8933 -40.8164
105 O1a O 26.4617 -42.2037
106 O2a O 24.0426 -40.8453
107 C1a C 22.8289 -40.1576
108 C1a C 25.2366 -41.9545
109 O6a O 25.2390 -34.5488
110 C1b C 26.4246 -31.0616
111 C1a C 25.2109 -31.7492
112 C1a C 26.4246 -29.6667
113 O2a O 27.6102 -28.7601
114 C1a C 26.4299 -27.9693
BOND 119
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 11 12 1
10 12 13 1
11 9 13 1
12 15 16 1
13 16 17 1
14 11 17 2
15 10 18 1
16 18 19 1
17 19 20 1
18 20 14 1 #Down
19 20 21 1
20 21 22 1
21 22 23 1
22 15 23 1
23 12 24 1 #Up
24 10 25 1 #Up
25 15 26 1 #Up
26 22 27 1 #Up
27 13 28 2
28 9 29 1 #Down
29 21 30 1 #Down
30 23 31 1 #Down
31 17 32 1
32 9 33 1 #Up
33 19 34 2
34 11 35 1
35 15 35 1
36 36 31 1 #Down
37 36 37 1
38 37 38 1
39 38 39 1
40 39 40 1
41 40 41 1
42 36 41 1
43 40 42 1 #Down
44 43 30 1 #Down
45 43 44 1
46 44 45 1
47 45 46 1
48 46 47 1
49 47 48 1
50 43 48 1
51 45 49 1 #Down
52 47 50 1 #Up
53 49 51 1
54 25 52 1
55 46 53 1 #Down
56 38 54 1 #Down
57 54 55 1
58 54 56 1
59 55 57 1
60 55 58 1
61 37 59 1 #Up
62 45 60 1 #Up
63 33 61 1
64 62 63 1
65 74 75 1
66 75 76 1
67 62 76 1
68 71 72 1
69 72 73 1
70 74 73 2
71 63 64 1
72 64 65 1
73 65 66 1
74 66 67 1 #Down
75 66 68 1
76 68 69 1
77 69 70 1
78 71 70 1
79 75 78 1 #Up
80 63 110 1 #Up
81 71 81 1 #Up
82 69 96 1 #Up
83 76 77 2
84 62 112 1 #Down
85 68 97 1 #Down
86 70 82 1 #Down
87 73 80 1
88 62 113 1 #Up
89 65 109 2
90 74 79 1
91 71 79 1
92 83 82 1 #Down
93 83 84 1
94 84 85 1
95 85 86 1
96 86 87 1
97 87 88 1
98 83 88 1
99 87 89 1 #Down
100 98 97 1 #Down
101 98 99 1
102 99 100 1
103 100 101 1
104 101 102 1
105 102 103 1
106 98 103 1
107 100 106 1 #Down
108 102 104 1 #Up
109 106 107 1
110 110 111 1
111 101 105 1 #Down
112 85 90 1 #Down
113 90 91 1
114 90 94 1
115 91 92 1
116 91 93 1
117 84 95 1 #Up
118 100 108 1 #Up
119 113 114 1
BRACKET 1 20.7200 -43.5400 20.7200 -27.2300
1 38.0100 -27.2300 38.0100 -43.5400
1 2
ORIGINAL 1 9 10 18 19 20 14 21 22 23 15 16 17 11 12 13 28
1 24 35 32 26 31 36 37 38 39 40 41 42 54 55 57 58
1 56 59 27 30 43 44 45 46 47 48 50 53 49 51 60 34
1 25 52 29 33 61
REPEAT 1 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77
1 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93
1 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109
1 110 111 112 113 114
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