Entry |
|
Name |
Fertirelin (INN) |
Formula |
C55H76N16O12
|
Exact mass |
1152.5829
|
Mol weight |
1153.29
|
Structure |
|
Simcomp |
|
Class |
Hormonal agent
DG01494 Gonadotropin-releasing hormone receptor agonist
|
Remark |
|
Efficacy |
Gonadotropin-releasing hormone receptor agonist |
Comment |
See Fertirelin acetate [DR: D04174]
|
Target |
|
Pathway |
hsa04080 | Neuroactive ligand-receptor interaction |
|
Interaction |
|
Brite |
Drug groups [BR:br08330]
Hormonal agent
DG01494 Gonadotropin-releasing hormone receptor agonist
DG01346 Fertirelin
D07957 Fertirelin
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Gonadotropin-releasing hormone
GNRHR
D07957 Fertirelin (INN)
Drug groups [BR:br08330]
Hormonal agent
DG01494 Gonadotropin-releasing hormone receptor agonist
DG01346 Fertirelin
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 83
1 C1y C 5.2500 -15.7500
2 C5a C 6.5100 -16.4500
3 N1b N 7.7000 -15.7500
4 C1c C 8.8900 -16.4500
5 C5a C 10.1500 -15.7500
6 N1b N 11.3400 -16.4500
7 C1c C 12.5300 -15.7500
8 C5a C 13.7900 -16.4500
9 N1b N 14.9800 -15.7500
10 C1c C 16.1700 -16.4500
11 C5a C 17.3600 -15.7500
12 N1b N 18.6200 -16.4500
13 C1c C 19.8100 -15.7500
14 C5a C 21.0000 -16.4500
15 N1b N 22.2600 -15.7500
16 C1b C 23.5200 -16.4500
17 C5a C 24.7100 -15.7500
18 N1b N 25.9700 -16.4500
19 C1c C 27.1600 -15.7500
20 C5a C 28.3500 -16.4500
21 N1b N 29.6100 -15.7500
22 C1c C 30.8000 -16.4500
23 C5a C 31.9900 -15.7500
24 N1y N 33.2500 -16.4500
25 O5a O 31.9900 -14.3500
26 C1b C 30.8000 -17.8500
27 C1y C 34.6500 -16.4500
28 C1x C 35.1400 -17.7800
29 C1x C 34.0900 -18.6200
30 C1x C 32.8300 -17.7800
31 O5a O 28.2800 -17.8500
32 C1b C 27.1600 -14.3500
33 C1c C 28.3500 -13.6500
34 C1a C 29.5400 -14.3500
35 C1a C 28.3500 -12.2500
36 O5a O 24.7100 -14.3500
37 O5a O 21.0000 -17.8500
38 C1b C 19.8100 -14.3500
39 C8y C 21.0700 -13.6500
40 C8x C 22.2600 -14.3500
41 C8x C 23.4500 -13.6500
42 C8y C 23.4500 -12.2500
43 C8x C 22.2600 -11.5500
44 C8x C 21.0700 -12.2500
45 O1a O 24.7100 -11.5500
46 O5a O 17.3600 -14.3500
47 C1b C 16.1700 -17.8500
48 O1a O 14.9800 -18.5500
49 O5a O 13.7900 -17.8500
50 C1b C 12.5300 -14.3500
51 C8y C 13.7200 -13.6500
52 C8x C 14.9100 -14.4900
53 N4x N 16.0300 -13.5800
54 C8y C 15.5400 -12.3200
55 C8y C 14.1400 -12.3200
56 C8x C 16.2400 -10.9900
57 C8x C 15.4700 -9.8700
58 C8x C 14.0700 -9.8700
59 C8x C 13.4400 -11.1300
60 O5a O 10.1500 -14.3500
61 C1b C 8.8900 -17.8500
62 C8y C 10.0800 -18.6200
63 C8x C 10.0800 -19.9500
64 N5x N 11.3400 -20.4400
65 C8x C 12.2500 -19.3900
66 N4x N 11.4800 -18.2000
67 O5a O 6.5100 -17.8500
68 C1x C 5.2500 -14.3500
69 C1x C 3.9900 -13.9300
70 C5x C 3.1500 -15.0500
71 N1x N 3.9200 -16.1700
72 O5x O 1.7500 -15.0500
73 C1b C 29.6100 -18.5500
74 C1b C 29.6100 -19.9500
75 N1b N 28.4200 -20.6500
76 C2c C 27.2300 -19.9500
77 N1a N 26.0400 -20.6500
78 N2a N 27.2300 -18.5500
79 C5a C 35.8400 -15.7500
80 N1b N 37.0300 -16.4500
81 O5a O 35.8400 -14.3500
82 C1b C 38.2200 -15.7500
83 C1a C 39.4100 -16.4500
BOND 88
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 1
24 23 25 2
25 22 26 1 #Down
26 24 27 1
27 27 28 1
28 28 29 1
29 29 30 1
30 24 30 1
31 20 31 2
32 19 32 1 #Up
33 32 33 1
34 33 34 1
35 33 35 1
36 17 36 2
37 14 37 2
38 13 38 1 #Up
39 38 39 1
40 39 40 2
41 40 41 1
42 41 42 2
43 42 43 1
44 43 44 2
45 39 44 1
46 42 45 1
47 11 46 2
48 10 47 1 #Down
49 47 48 1
50 8 49 2
51 7 50 1 #Up
52 50 51 1
53 51 52 2
54 52 53 1
55 53 54 1
56 54 55 1
57 51 55 1
58 54 56 2
59 56 57 1
60 57 58 2
61 58 59 1
62 55 59 2
63 5 60 2
64 4 61 1 #Down
65 61 62 1
66 62 63 2
67 63 64 1
68 64 65 2
69 65 66 1
70 62 66 1
71 2 67 2
72 1 68 1
73 68 69 1
74 69 70 1
75 70 71 1
76 1 71 1
77 70 72 2
78 26 73 1
79 73 74 1
80 74 75 1
81 75 76 1
82 76 77 1
83 76 78 2
84 79 80 1
85 27 79 1 #Down
86 79 81 2
87 80 82 1
88 82 83 1
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