| Entry |
|
|---|
| Name |
Linagliptin hydrate (JAN);
Linagliptin hemihydrate |
|---|
| Formula |
(C25H28N8O2)2. H2O
|
|---|
| Exact mass |
962.4776
|
|---|
| Mol weight |
963.10
|
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| Structure |
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| Class |
|
|---|
| Remark |
| Product (DG03274): | D09566<JP/US> |
|
|---|
| Efficacy |
Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor |
|---|
| Target |
|
|---|
| Pathway |
| hsa04974 | Protein digestion and absorption |
|
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| Interaction |
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A10 DRUGS USED IN DIABETES
A10B BLOOD GLUCOSE LOWERING DRUGS, EXCL. INSULINS
A10BH Dipeptidyl peptidase 4 (DPP-4) inhibitors
A10BH05 Linagliptin
D12703 Linagliptin hydrate (JAN)
Drug groups [BR:br08330]
Antidiabetic agent
DG02044 Hypoglycemic agent
DG01601 DPP-4 inhibitor
DG03274 Linagliptin
D12703 Linagliptin hydrate
Target-based classification of drugs [BR:br08310]
Peptidases and inhibitors
Serine peptidases
Prolyl oligopeptidase family
DPP4 (CD26)
D12703 Linagliptin hydrate (JAN)
Drug groups [BR:br08330]
Antidiabetic agent
DG02044 Hypoglycemic agent
DG01601 DPP-4 inhibitor
DG03274 Linagliptin
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 71
1 C8x C 10.5682 -15.2574
2 C8x C 10.5682 -16.6571
3 C8x C 11.7580 -17.3570
4 C8y C 13.0877 -16.6571
5 C8y C 13.0877 -15.2574
6 C8x C 11.7580 -14.5575
7 C8y C 14.2775 -17.3570
8 N5x N 15.4673 -16.6571
9 C8y C 15.4673 -15.2574
10 N5x N 14.2775 -14.5575
11 C1a C 14.2775 -18.7568
12 C1b C 16.6571 -14.5575
13 N4y N 17.8469 -15.2574
14 C8y C 17.8469 -16.6571
15 N4y N 19.1067 -17.3570
16 C8y C 20.2965 -16.6571
17 C8y C 20.2965 -15.2574
18 C8y C 19.1067 -14.5575
19 O5x O 19.1067 -13.1577
20 O5x O 16.6571 -17.3570
21 C1a C 19.1067 -18.7568
22 N5x N 21.6263 -17.0771
23 C8y C 22.4661 -15.9572
24 N4y N 21.6263 -14.8374
25 N1y N 23.8659 -15.9572
26 C1x C 24.5658 -17.1470
27 C1y C 25.9655 -17.1470
28 C1x C 26.6654 -15.9572
29 C1x C 25.9655 -14.7675
30 C1x C 24.5658 -14.7675
31 N1a N 26.6654 -18.4068
32 C1b C 22.3261 -13.6476
33 C3b C 23.7259 -13.6476
34 C3b C 25.1257 -13.6476
35 C1a C 26.5254 -13.6476
36 O0 O 32.6900 -16.7300
37 C8x C 10.5682 -15.2574
38 C8x C 10.5682 -16.6571
39 C8x C 11.7580 -17.3570
40 C8y C 13.0877 -16.6571
41 C8y C 13.0877 -15.2574
42 C8x C 11.7580 -14.5575
43 N5x N 14.2775 -14.5575
44 C8y C 15.4673 -15.2574
45 N5x N 15.4673 -16.6571
46 C8y C 14.2775 -17.3570
47 C1a C 14.2775 -18.7568
48 C1b C 16.6571 -14.5575
49 N4y N 17.8469 -15.2574
50 C8y C 17.8469 -16.6571
51 N4y N 19.1067 -17.3570
52 C8y C 20.2965 -16.6571
53 C8y C 20.2965 -15.2574
54 C8y C 19.1067 -14.5575
55 O5x O 19.1067 -13.1577
56 N4y N 21.6263 -14.8374
57 C8y C 22.4661 -15.9572
58 N5x N 21.6263 -17.0771
59 N1y N 23.8659 -15.9572
60 C1x C 24.5658 -17.1470
61 C1y C 25.9655 -17.1470
62 C1x C 26.6654 -15.9572
63 C1x C 25.9655 -14.7675
64 C1x C 24.5658 -14.7675
65 N1a N 26.6654 -18.4068
66 C1b C 22.3261 -13.6476
67 C3b C 23.7259 -13.6476
68 C3b C 25.1257 -13.6476
69 C1a C 26.5254 -13.6476
70 C1a C 19.1067 -18.7568
71 O5x O 16.6571 -17.3570
BOND 78
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 7 11 1
13 9 12 1
14 12 13 1
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 2
19 17 18 1
20 13 18 1
21 18 19 2
22 14 20 2
23 15 21 1
24 16 22 1
25 22 23 2
26 23 24 1
27 17 24 1
28 23 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 25 30 1
35 27 31 1 #Up
36 32 33 1
37 32 24 1
38 33 34 3
39 34 35 1
40 37 38 1
41 38 39 2
42 39 40 1
43 40 41 2
44 41 42 1
45 37 42 2
46 40 46 1
47 46 45 2
48 45 44 1
49 44 43 2
50 41 43 1
51 46 47 1
52 44 48 1
53 48 49 1
54 49 50 1
55 50 51 1
56 51 52 1
57 52 53 2
58 53 54 1
59 49 54 1
60 54 55 2
61 50 71 2
62 51 70 1
63 52 58 1
64 58 57 2
65 57 56 1
66 53 56 1
67 57 59 1
68 59 60 1
69 60 61 1
70 61 62 1
71 62 63 1
72 63 64 1
73 59 64 1
74 61 65 1 #Up
75 66 67 1
76 66 56 1
77 67 68 3
78 68 69 1
BRACKET 1 9.8700 -20.2300 9.8700 -11.4800
1 29.1900 -11.4800 29.1900 -20.2300
1 2
ORIGINAL 1 1 2 3 4 5 6 10 9 8 7 11 12 13 14 15 16
1 17 18 19 24 23 22 25 26 27 28 29 30 31 32 33 34
1 35 21 20
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 65 66 67 68
1 69 70 71
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