| Entry |
|
|---|
| Name |
Linaclotide acetate (USAN) |
|---|
| Formula |
C59H79N15O21S6. C2H4O2
|
|---|
| Exact mass |
1585.4111
|
|---|
| Mol weight |
1586.80
|
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| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Gastrointestinal agent
DG01770 Laxative
|
|---|
| Remark |
| Product (DG00079): | D09355<JP/US> |
|
|---|
| Efficacy |
Peristaltic accelerator, Enterotoxin receptor agonist |
|---|
| Comment |
Treatment of gastrointestinal disorders including irritable bowel syndrome with constipation (IBS-C) and chronic constipation (CC)
|
|---|
| Target |
|
|---|
| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A06 DRUGS FOR CONSTIPATION
A06A DRUGS FOR CONSTIPATION
A06AX Other drugs for constipation
A06AX04 Linaclotide
D06612 Linaclotide acetate (USAN)
Drug groups [BR:br08330]
Gastrointestinal agent
DG01770 Laxative
DG00079 Linaclotide
D06612 Linaclotide acetate
Target-based classification of drugs [BR:br08310]
Enzymes
Lyases (EC4)
Phosphorus-oxygen lyases
GUCY2C
D06612 Linaclotide acetate (USAN)
Drug groups [BR:br08330]
Gastrointestinal agent
DG01770 Laxative
DG00079 Linaclotide
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 105
1 C6a C 44.5200 -32.9000
2 C1a C 45.7100 -33.6000
3 O6a O 44.5200 -31.5000
4 O6a O 43.3300 -33.6000
5 C6a C 11.5500 -23.3100
6 C1b C 12.7400 -24.0100
7 C1b C 14.0000 -23.3100
8 C1y C 15.1900 -24.0100
9 N1x N 16.3800 -23.3100
10 C5x C 17.6400 -24.0100
11 C1y C 18.8300 -23.3100
12 N1x N 20.0200 -24.0100
13 C5x C 21.2800 -23.3100
14 C1y C 22.4700 -24.0100
15 C1x C 23.6600 -23.3100
16 S3x S 24.9200 -24.0100
17 S3x S 24.9200 -25.4100
18 C1x C 23.7300 -26.1100
19 C1y C 23.7300 -27.5100
20 N1x N 22.5400 -28.2100
21 C5x C 21.2800 -27.5100
22 C1y C 20.0900 -28.2100
23 N1x N 18.9000 -27.5100
24 C5x C 17.6400 -28.2100
25 C1y C 16.4500 -27.5100
26 C1b C 15.2600 -28.2100
27 O5x O 21.2800 -26.1100
28 C1b C 20.0900 -32.2700
29 O5x O 17.6400 -29.6100
30 C8y C 15.2600 -29.6100
31 N1x N 16.4500 -26.1100
32 C5x C 15.2600 -25.4100
33 O5x O 17.6400 -25.2700
34 C1b C 18.8300 -21.9100
35 O5x O 21.2800 -21.9100
36 N1a N 22.4700 -25.4100
37 S3a S 20.0200 -21.2100
38 C5a C 24.9200 -28.2100
39 N1b N 26.1800 -27.5100
40 C1c C 27.3700 -28.2100
41 C5a C 28.5600 -27.5100
42 N1y N 29.8200 -28.2100
43 O5a O 24.9200 -29.6100
44 C8x C 14.0700 -30.3100
45 C8x C 14.0700 -31.7100
46 C8y C 15.2600 -32.4100
47 C8x C 16.4500 -31.7100
48 C8x C 16.4500 -30.3100
49 O1a O 15.2600 -33.8100
50 O5x O 14.0700 -26.1100
51 O5a O 28.5600 -26.1100
52 C1x C 29.8200 -29.6100
53 C1x C 31.1500 -30.0300
54 C1x C 31.9200 -28.9100
55 C1y C 31.1500 -27.7900
56 C5a C 31.5700 -26.4600
57 O5a O 32.9700 -26.1800
58 N1b N 30.6600 -25.4100
59 C1c C 30.6600 -24.0100
60 C5a C 31.8500 -23.3100
61 C1a C 29.4700 -23.3100
62 O5a O 33.0400 -24.0100
63 N1b N 31.8500 -21.9100
64 C1c C 30.6600 -21.2100
65 C1b C 29.4700 -21.9100
66 C5a C 30.6600 -19.8100
67 S3a S 28.3500 -21.2100
68 N1b N 31.8500 -19.1100
69 C1c C 33.0400 -19.8100
70 O5a O 29.4700 -19.1100
71 C5a C 33.0400 -21.2100
72 N1b N 34.3000 -21.9100
73 C1b C 34.3000 -23.3100
74 C1c C 34.2300 -19.1100
75 O1a O 35.4200 -19.8100
76 C1a C 34.2300 -17.7100
77 S3a S 21.2800 -32.9700
78 S3a S 31.5000 -32.8300
79 C5a C 35.4900 -24.0100
80 N1b N 35.4900 -30.2400
81 O5a O 34.3000 -20.5100
82 C1b C 26.8100 -29.6100
83 C5a C 27.5100 -30.8000
84 O5a O 28.8400 -30.8000
85 N1a N 26.7400 -32.0600
86 O5a O 36.6800 -23.3100
87 C1c C 34.0200 -31.3600
88 C1b C 32.6200 -31.3600
89 C5a C 34.7200 -32.5500
90 N1b N 36.1200 -32.6200
91 C1c C 37.3100 -33.3200
92 C1b C 38.5700 -32.6200
93 O5a O 34.0200 -33.7400
94 C6a C 37.3100 -34.7200
95 O6a O 36.1200 -35.4200
96 O6a O 38.5000 -35.4200
97 C8y C 38.5700 -31.2200
98 C8x C 39.7600 -30.5200
99 C8x C 39.7600 -29.1200
100 C8y C 38.5700 -28.4200
101 C8x C 37.3100 -29.1200
102 C8x C 37.3100 -30.5200
103 O1a O 38.5700 -27.0200
104 O6a O 10.3600 -24.0100
105 O6a O 11.5500 -21.9100
BOND 109
1 1 2 1
2 1 3 2
3 1 4 1
4 5 6 1
5 6 7 1
6 8 7 1 #Down
7 8 9 1
8 9 10 1
9 10 11 1
10 11 12 1
11 12 13 1
12 13 14 1
13 14 15 1
14 15 16 1
15 16 17 1
16 17 18 1
17 19 18 1 #Up
18 19 20 1
19 20 21 1
20 21 22 1
21 22 23 1
22 23 24 1
23 24 25 1
24 25 26 1
25 21 27 2
26 22 28 1
27 24 29 2
28 26 30 1
29 25 31 1 #Down
30 31 32 1
31 32 8 1
32 10 33 2
33 11 34 1 #Down
34 13 35 2
35 14 36 1 #Down
36 34 37 1
37 19 38 1
38 38 39 1
39 39 40 1
40 40 41 1
41 41 42 1
42 38 43 2
43 30 44 2
44 44 45 1
45 45 46 2
46 46 47 1
47 47 48 2
48 30 48 1
49 46 49 1
50 32 50 2
51 41 51 2
52 42 52 1
53 52 53 1
54 53 54 1
55 54 55 1
56 55 42 1
57 55 56 1 #Down
58 56 57 2
59 56 58 1
60 58 59 1
61 59 60 1
62 59 61 1 #Up
63 60 62 2
64 60 63 1
65 64 63 1 #Up
66 64 65 1
67 64 66 1
68 37 67 1
69 66 68 1
70 68 69 1
71 66 70 2
72 69 71 1
73 71 72 1
74 72 73 1
75 69 74 1
76 74 75 1 #Up
77 74 76 1
78 28 77 1
79 77 78 1
80 73 79 1
81 79 80 1
82 67 65 1
83 71 81 2
84 40 82 1 #Down
85 82 83 1
86 83 84 2
87 83 85 1
88 79 86 2
89 87 80 1
90 87 88 1
91 88 78 1
92 87 89 1
93 89 90 1
94 91 90 1 #Up
95 91 92 1
96 89 93 2
97 91 94 1
98 94 95 1
99 94 96 2
100 92 97 1
101 97 98 1
102 98 99 2
103 99 100 1
104 100 101 2
105 101 102 1
106 97 102 2
107 100 103 1
108 5 104 1
109 5 105 2
|
|---|
