| Entry |
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| Name |
Demoxytocin (INN) |
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| Formula |
C43H65N11O12S2
|
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| Exact mass |
991.4256
|
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| Mol weight |
992.18
|
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| Structure |
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| Simcomp |
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| Remark |
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| Efficacy |
Oxytocic, Oxytocin receptor agonist |
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| Comment |
Oxytocin [CPD: C00746] derivative
|
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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
H01B POSTERIOR PITUITARY LOBE HORMONES
H01BB Oxytocin and analogues
H01BB01 Demoxytocin
D07228 Demoxytocin (INN)
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Oxytocin
OXTR
D07228 Demoxytocin (INN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 68
1 C8x C 28.3500 -17.2900
2 C8y C 28.3500 -18.6900
3 C8x C 29.5400 -19.3900
4 C8x C 30.8000 -18.6900
5 C8y C 30.8000 -17.2900
6 C8x C 29.5400 -16.5900
7 O1a O 27.1600 -19.3900
8 C1b C 31.9900 -16.5900
9 C1y C 33.7400 -17.2900
10 C5x C 34.9300 -16.5900
11 N1x N 33.7400 -18.6900
12 N1x N 36.1200 -17.2900
13 O5x O 34.9300 -15.1900
14 C5x C 32.5500 -19.3900
15 C1x C 32.5500 -20.7900
16 O5x O 31.3600 -18.6900
17 C1x C 33.7400 -21.4900
18 S3x S 33.7400 -22.8900
19 S3x S 34.9300 -23.5900
20 C1x C 36.1200 -22.8900
21 C1y C 37.3100 -23.5900
22 N1x N 38.5000 -22.8900
23 C5a C 37.3100 -24.9900
24 O5a O 36.1200 -25.6900
25 N1y N 38.5000 -25.6900
26 C1y C 38.5000 -27.0900
27 C1x C 39.8300 -27.5100
28 C1x C 40.6700 -26.3900
29 C1x C 39.8300 -25.2700
30 C5a C 37.3800 -27.9300
31 N1b N 36.1200 -27.3700
32 O5a O 37.3800 -29.3300
33 C5a C 33.7400 -27.3700
34 C1c C 34.9300 -28.0700
35 N1b N 32.5500 -28.0700
36 O5a O 33.7400 -25.9700
37 C1b C 31.3600 -27.3700
38 C5a C 30.1700 -28.0700
39 N1a N 28.9800 -27.3700
40 O5a O 30.1700 -29.4700
41 C5x C 38.5000 -21.4900
42 O5x O 37.3100 -20.7900
43 C1y C 39.6900 -20.7900
44 N1x N 39.6900 -19.3900
45 C5x C 40.8800 -18.6900
46 O5x O 42.1400 -19.3900
47 C1y C 40.8800 -17.2900
48 N1x N 39.6900 -16.5900
49 C5x C 38.5000 -17.2900
50 C1y C 37.3100 -16.5900
51 O5x O 38.5000 -18.6900
52 C1c C 37.3100 -15.1900
53 C1b C 38.5000 -14.4900
54 C1a C 39.6900 -15.1900
55 C1a C 36.1200 -14.4900
56 C1b C 40.9500 -21.4900
57 C1b C 42.0700 -16.5900
58 C1b C 43.3300 -17.2900
59 C5a C 44.5200 -16.5200
60 N1a N 45.7100 -17.2200
61 O5a O 44.5200 -15.1200
62 C5a C 40.9500 -22.8900
63 N1a N 42.1400 -23.5900
64 O5a O 39.7600 -23.5900
65 C1b C 34.9300 -29.4700
66 C1c C 33.7176 -30.1700
67 C1a C 32.5221 -29.4796
68 C1a C 33.7175 -31.5698
BOND 70
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 2 7 1
8 5 8 1
9 9 8 1
10 9 10 1
11 9 11 1
12 10 12 1
13 10 13 2
14 11 14 1
15 14 15 1
16 14 16 2
17 15 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 21 23 1
24 23 24 2
25 23 25 1
26 25 26 1
27 26 27 1
28 27 28 1
29 28 29 1
30 25 29 1
31 26 30 1
32 30 31 1
33 30 32 2
34 33 34 1
35 34 31 1
36 33 35 1
37 33 36 2
38 35 37 1
39 37 38 1
40 38 39 1
41 38 40 2
42 22 41 1
43 41 42 2
44 41 43 1
45 43 44 1
46 44 45 1
47 45 46 2
48 45 47 1
49 47 48 1
50 48 49 1
51 50 49 1
52 50 12 1
53 49 51 2
54 50 52 1
55 52 53 1
56 53 54 1
57 52 55 1
58 43 56 1
59 47 57 1
60 57 58 1
61 58 59 1
62 59 60 1
63 59 61 2
64 56 62 1
65 62 63 1
66 62 64 2
67 34 65 1
68 65 66 1
69 66 67 1
70 66 68 1
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