| Entry |
|
|---|
| Name |
Histrelin acetate;
Vantas (TN);
Supprelin (TN) |
|---|
| Product |
|
|---|
| Formula |
C66H86N18O12. C2H4O2. H2O
|
|---|
| Exact mass |
1400.6990
|
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| Mol weight |
1401.57
|
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| Structure |
|
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| Simcomp |
|
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| Class |
Hormonal agent
DG01494 Gonadotropin-releasing hormone receptor agonist
|
|---|
| Remark |
| Product (DG00733): | D02116<US> |
|
|---|
| Efficacy |
Antineoplastic, Gonadotropin-releasing hormone receptor agonist |
|---|
| Disease |
Prostate cancer [DS: H00024] Central precocious puberty [DS: H02018] |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
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| Interaction |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L02 ENDOCRINE THERAPY
L02A HORMONES AND RELATED AGENTS
L02AE Gonadotropin releasing hormone analogues
L02AE05 Histrelin
D02116 Histrelin acetate <US>
Drug groups [BR:br08330]
Hormonal agent
DG01494 Gonadotropin-releasing hormone receptor agonist
DG00733 Histrelin
D02116 Histrelin acetate
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Gonadotropin-releasing hormone
GNRHR
D02116 Histrelin acetate <US>
Drug groups [BR:br08330]
Hormonal agent
DG01494 Gonadotropin-releasing hormone receptor agonist
DG00733 Histrelin
|
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| Other DBs |
|
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| KCF data |
ATOM 101
1 C6a C 43.7148 -24.1887
2 C1a C 44.9295 -24.8900
3 O6a O 42.5000 -24.8900
4 O6a O 43.7148 -22.7861
5 O0 O 39.3057 -25.0156
6 C8y C 18.8342 -16.1027
7 C8y C 19.3243 -14.7725
8 C1b C 17.6440 -16.8029
9 C8x C 19.9544 -16.9429
10 C8y C 20.6546 -14.7725
11 C8x C 18.6242 -13.5822
12 C1c C 17.6440 -18.2032
13 N4x N 21.1447 -16.1728
14 C8x C 21.3547 -13.6522
15 C8x C 19.3243 -12.3920
16 N1b N 16.4537 -18.9033
17 C5a C 18.8342 -18.9033
18 C8x C 20.7246 -12.3920
19 C5a C 15.2635 -18.2032
20 N1b N 20.0945 -18.2032
21 O5a O 18.8342 -20.3036
22 C1c C 14.0732 -18.9033
23 O5a O 15.2635 -16.8029
24 C1c C 21.2847 -18.9033
25 C1b C 14.0732 -20.3036
26 N1b N 12.8130 -18.2032
27 C5a C 22.4750 -18.2032
28 C1b C 21.2847 -20.3036
29 C8y C 15.2635 -21.0038
30 C5a C 11.6227 -18.9033
31 N1b N 23.6652 -18.9033
32 O5a O 22.4750 -16.8029
33 O1a O 22.4750 -21.0038
34 C8x C 16.5237 -20.4436
35 N5x N 15.2635 -22.4041
36 C1y C 10.4325 -18.2032
37 O5a O 11.6227 -20.3036
38 C1c C 24.8555 -18.2032
39 N4x N 17.4339 -21.3538
40 C8x C 16.8038 -22.6141
41 C1x C 9.2422 -18.7633
42 N1x N 10.4325 -16.8029
43 C1b C 24.8555 -16.8029
44 C5a C 26.1157 -18.9033
45 C1x C 8.2620 -17.7131
46 C5x C 8.9622 -16.5228
47 C8y C 26.1157 -16.1027
48 N1b N 27.3060 -18.2032
49 O5a O 26.1157 -20.3036
50 O5x O 8.4020 -15.2626
51 C8x C 27.3060 -16.8029
52 C8x C 26.1157 -14.7024
53 C1c C 28.4962 -18.9033
54 C8x C 28.4962 -16.1027
55 C8x C 27.3060 -14.0723
56 C5a C 29.6865 -18.2032
57 C8y C 28.4962 -14.7024
58 N1b N 30.8767 -18.9033
59 O5a O 29.6865 -16.8029
60 O1a O 29.6865 -14.0723
61 C1c C 32.0670 -18.2032
62 C5a C 33.3272 -18.9033
63 C1b C 32.0670 -16.8029
64 N1b N 34.5175 -18.2032
65 O5a O 33.3272 -20.3036
66 C1c C 33.3272 -16.1027
67 C1c C 35.7077 -18.9033
68 C1a C 33.3272 -14.7024
69 C1a C 34.5175 -16.8029
70 C5a C 36.8980 -18.2032
71 C1b C 35.7077 -20.3036
72 N1y N 38.0882 -18.9033
73 O5a O 36.8980 -16.8029
74 C1b C 34.5175 -21.0038
75 C1y C 39.4885 -18.9033
76 C1x C 37.7381 -20.2336
77 C1b C 34.5175 -22.4041
78 C1x C 39.9786 -20.2336
79 C5a C 40.7488 -18.2032
80 C1x C 38.8584 -21.0038
81 N1b N 33.3272 -23.1042
82 N1b N 41.9390 -18.9033
83 O5a O 40.7488 -16.8029
84 C2c C 32.0670 -22.4041
85 N1a N 30.8767 -23.1042
86 N2a N 32.0670 -21.0038
87 C1b C 28.4962 -20.7937
88 C8y C 27.3060 -21.4939
89 C8x C 25.9757 -21.0738
90 N4y N 25.2055 -22.2640
91 C8x C 26.0457 -23.3142
92 N5x N 27.3060 -22.8942
93 C1b C 23.8052 -22.2640
94 C8y C 23.1051 -23.5243
95 C8x C 21.7048 -23.5243
96 C8x C 21.0047 -24.7845
97 C8x C 21.7748 -25.9748
98 C8x C 23.1751 -25.9748
99 C8x C 23.8753 -24.7145
100 C1b C 43.1293 -18.2032
101 C1a C 44.3195 -18.9033
BOND 106
1 1 2 1
2 1 3 1
3 1 4 2
4 6 7 1
5 6 8 1
6 6 9 2
7 7 10 2
8 7 11 1
9 8 12 1
10 9 13 1
11 10 14 1
12 11 15 2
13 12 16 1 #Up
14 12 17 1
15 14 18 2
16 16 19 1
17 17 20 1
18 17 21 2
19 22 19 1 #Down
20 19 23 2
21 20 24 1
22 22 25 1
23 22 26 1
24 24 27 1
25 24 28 1 #Down
26 25 29 1
27 26 30 1
28 27 31 1
29 27 32 2
30 28 33 1
31 29 34 2
32 29 35 1
33 36 30 1 #Down
34 30 37 2
35 31 38 1
36 34 39 1
37 35 40 2
38 36 41 1
39 36 42 1
40 38 43 1 #Up
41 38 44 1
42 41 45 1
43 42 46 1
44 43 47 1
45 44 48 1
46 44 49 2
47 46 50 2
48 47 51 2
49 47 52 1
50 48 53 1
51 51 54 1
52 52 55 2
53 53 56 1
54 54 57 2
55 56 58 1
56 56 59 2
57 57 60 1
58 58 61 1
59 61 62 1
60 61 63 1 #Up
61 62 64 1
62 62 65 2
63 63 66 1
64 64 67 1
65 66 68 1
66 66 69 1
67 67 70 1
68 67 71 1 #Down
69 70 72 1
70 70 73 2
71 71 74 1
72 72 75 1
73 72 76 1
74 74 77 1
75 75 78 1
76 75 79 1 #Down
77 76 80 1
78 77 81 1
79 79 82 1
80 79 83 2
81 81 84 1
82 84 85 1
83 84 86 2
84 10 13 1
85 15 18 1
86 39 40 1
87 45 46 1
88 55 57 1
89 78 80 1
90 53 87 1 #Up
91 87 88 1
92 88 89 2
93 89 90 1
94 90 91 1
95 91 92 2
96 88 92 1
97 90 93 1
98 93 94 1
99 94 95 2
100 95 96 1
101 96 97 2
102 97 98 1
103 98 99 2
104 94 99 1
105 82 100 1
106 100 101 1
|
|---|
