| Entry |
|
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| Name |
Cetrorelix (INN);
Cetrotide (TN) |
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| Formula |
C70H92ClN17O14
|
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| Exact mass |
1429.6698
|
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| Mol weight |
1431.038
|
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| Structure |
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| Simcomp |
|
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| Remark |
| Product (DG00505): | D01685<JP/US> |
|
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| Efficacy |
Gonadotropin-releasing hormone receptor antagonist |
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| Target |
|
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| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
H SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
H01 PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
H01C HYPOTHALAMIC HORMONES
H01CC Anti-gonadotropin-releasing hormones
H01CC02 Cetrorelix
D07665 Cetrorelix (INN)
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Gonadotropin-releasing hormone
GNRHR
D07665 Cetrorelix (INN)
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| Other DBs |
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| KCF data |
ATOM 102
1 C8x C 5.8519 -19.7278
2 C8x C 5.8519 -21.1168
3 C8x C 7.0325 -21.8113
4 C8x C 7.0325 -19.0333
5 C8y C 8.2826 -19.7278
6 C8y C 8.2826 -21.1168
7 C8x C 9.4632 -21.8113
8 C8x C 10.6438 -21.1168
9 C8y C 10.6438 -19.7278
10 C8x C 9.4632 -19.0333
11 C1b C 11.8245 -19.0333
12 C1c C 13.0745 -19.7278
13 C5a C 14.2552 -19.0333
14 N1b N 15.4358 -19.7278
15 C1c C 16.6859 -19.0333
16 C5a C 17.8665 -19.7278
17 N1b N 19.0471 -19.0333
18 C1c C 20.2277 -19.7278
19 C5a C 21.4778 -18.9639
20 N1b N 22.6584 -19.6584
21 C1c C 23.8391 -18.9639
22 C5a C 25.0891 -19.6584
23 N1b N 26.2698 -18.9639
24 C1c C 27.4504 -19.6584
25 N1b N 13.0745 -21.5335
26 O5a O 14.2552 -17.6443
27 C1b C 16.6859 -17.4360
28 C8y C 17.8665 -16.7415
29 C8x C 19.0471 -17.4360
30 C8x C 20.2277 -16.7415
31 C8y C 20.2277 -15.3525
32 C8x C 19.0471 -14.6581
33 C8x C 17.8665 -15.3525
34 X Cl 21.4778 -14.6581
35 O5a O 17.8665 -21.1168
36 C1b C 20.2277 -21.3251
37 C8y C 21.4778 -21.9502
38 C8x C 21.4778 -23.3391
39 C8x C 22.6584 -24.0336
40 C8x C 23.8391 -23.3391
41 N5x N 23.8391 -21.9502
42 C8x C 22.6584 -21.2557
43 O5a O 21.4778 -17.5749
44 C1b C 23.8391 -17.5749
45 O5a O 25.0891 -21.0473
46 C1b C 27.4504 -21.2557
47 C5a C 28.6310 -18.9639
48 N1b N 29.8811 -19.6584
49 C1c C 31.0617 -18.9639
50 C5a C 32.2423 -19.6584
51 N1b N 33.4924 -18.9639
52 C1c C 34.6730 -19.6584
53 C5a C 35.8537 -18.9639
54 N1b N 37.0343 -19.6584
55 C1c C 38.2844 -18.9639
56 C5a C 39.4650 -19.6584
57 N1y N 40.6456 -18.9639
58 O5a O 32.2423 -21.0473
59 O5a O 28.6310 -17.5749
60 C1b C 31.0617 -17.5749
61 C1b C 32.2423 -16.8804
62 C1b C 32.2423 -15.4914
63 N1b N 33.4924 -14.7970
64 C5a C 34.6730 -15.4914
65 N1a N 35.8537 -14.7970
66 O5a O 34.6730 -16.8804
67 C8y C 28.7005 -21.9502
68 C8x C 28.7005 -23.3391
69 C8x C 29.8811 -24.0336
70 C8y C 31.0617 -23.3391
71 C8x C 31.0617 -21.9502
72 C8x C 29.8811 -21.2557
73 O1a O 32.3118 -24.0336
74 C1b C 34.6730 -21.4640
75 C1c C 35.8537 -22.1585
76 O5a O 35.8537 -17.5749
77 O5a O 39.4650 -21.0473
78 C1y C 42.0346 -19.3111
79 C1x C 42.7985 -18.1305
80 C1x C 41.8957 -17.0888
81 C1x C 40.6456 -17.5749
82 C1b C 38.2844 -17.5749
83 C1b C 39.4650 -16.8804
84 C1b C 39.4650 -15.4914
85 N1b N 40.6456 -14.7970
86 C5a C 14.2552 -22.2279
87 O5a O 14.2552 -23.6169
88 O1a O 25.0891 -16.8804
89 C2c C 40.6456 -13.4080
90 N1a N 41.8957 -12.7135
91 N2a N 39.4650 -12.7135
92 C1a C 35.8537 -23.5475
93 C1a C 37.1037 -21.4640
94 C1a C 15.4358 -21.5335
95 C5a C 42.0346 -20.7001
96 O5a O 40.8539 -21.3946
97 N1b N 43.2152 -21.3946
98 C1c C 44.3958 -20.7001
99 C5a C 45.5764 -21.3946
100 C1a C 44.3958 -19.3111
101 N1a N 46.7571 -20.7001
102 O5a O 45.5764 -22.7835
BOND 107
1 52 53 1
2 53 54 1
3 13 26 2
4 54 55 1
5 11 12 1
6 55 56 1
7 15 27 1 #Down
8 56 57 1
9 50 58 2
10 27 28 1
11 47 59 2
12 12 13 1
13 49 60 1 #Down
14 1 2 2
15 60 61 1
16 13 14 1
17 61 62 1
18 2 3 1
19 62 63 1
20 14 15 1
21 63 64 1
22 28 29 2
23 64 65 1
24 29 30 1
25 64 66 2
26 30 31 2
27 46 67 1
28 31 32 1
29 32 33 2
30 33 28 1
31 3 6 2
32 31 34 1
33 67 68 2
34 68 69 1
35 69 70 2
36 70 71 1
37 71 72 2
38 72 67 1
39 15 16 1
40 70 73 1
41 16 35 2
42 52 74 1 #Down
43 5 4 2
44 74 75 1
45 18 36 1 #Up
46 53 76 2
47 16 17 1
48 56 77 2
49 36 37 1
50 5 6 1
51 17 18 1
52 6 7 1
53 57 78 1
54 78 79 1
55 79 80 1
56 80 81 1
57 81 57 1
58 18 19 1
59 7 8 2
60 37 38 2
61 38 39 1
62 39 40 2
63 40 41 1
64 41 42 2
65 42 37 1
66 19 20 1
67 55 82 1 #Up
68 19 43 2
69 82 83 1
70 8 9 1
71 83 84 1
72 21 44 1 #Up
73 84 85 1
74 20 21 1
75 25 86 1
76 22 45 2
77 86 87 2
78 9 10 2
79 24 46 1 #Down
80 44 88 1
81 21 22 1
82 85 89 1
83 24 47 1
84 89 90 1
85 10 5 1
86 89 91 2
87 47 48 1
88 75 92 1
89 22 23 1
90 75 93 1
91 48 49 1
92 4 1 1
93 49 50 1
94 23 24 1
95 50 51 1
96 9 11 1
97 51 52 1
98 12 25 1 #Down
99 86 94 1
100 78 95 1 #Up
101 95 96 2
102 95 97 1
103 97 98 1
104 98 99 1
105 98 100 1 #Down
106 99 101 1
107 99 102 2
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