| Entry |
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| Name |
Carbetocin (USAN/INN/BAN);
Duratocin (TN) |
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| Formula |
C45H69N11O12S
|
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| Exact mass |
987.4848
|
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| Mol weight |
988.1609
|
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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
Treatment of Prader-Willi syndrome; Prevention of post-partum hemorrhage due to uterine atony
|
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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
H01BB03 Carbetocin
D07229 Carbetocin (USAN/INN/BAN)
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Oxytocin
OXTR
D07229 Carbetocin (USAN/INN/BAN)
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| Other DBs |
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| KCF data |
ATOM 69
1 C8x C 11.1400 -10.4363
2 C8y C 11.1400 -11.8368
3 C8x C 12.3304 -12.5371
4 C8x C 13.5909 -11.8368
5 C8y C 13.5909 -10.4363
6 C8x C 12.3304 -9.7360
7 O2a O 9.9495 -12.5371
8 C1b C 14.7813 -9.7360
9 C1y C 16.5320 -10.4363
10 C5x C 17.7225 -9.7360
11 N1x N 16.5320 -11.8368
12 N1x N 18.9129 -10.4363
13 O5x O 17.7225 -8.3355
14 C5x C 15.3415 -12.5371
15 C1x C 15.3415 -13.9376
16 O5x O 14.1511 -11.8368
17 C1x C 16.5320 -14.6379
18 C1x C 16.5320 -16.0384
19 S2x S 17.7225 -16.7387
20 C1x C 18.9129 -16.0384
21 C1y C 20.1034 -16.7387
22 N1x N 21.2938 -16.0384
23 C5a C 20.1034 -18.1392
24 O5a O 18.9129 -18.8395
25 N1y N 21.2938 -18.8395
26 C1y C 21.2938 -20.2400
27 C1x C 22.6243 -20.6602
28 C1x C 23.4645 -19.5397
29 C1x C 22.6243 -18.4193
30 C5a C 20.1734 -21.0803
31 N1b N 18.9129 -20.5201
32 O5a O 20.1734 -22.4809
33 C5a C 16.5320 -20.5201
34 C1c C 17.7225 -21.2204
35 N1b N 15.3415 -21.2204
36 O5a O 16.5320 -19.1196
37 C1b C 14.1511 -20.5201
38 C5a C 12.9606 -21.2204
39 N1a N 11.7702 -20.5201
40 O5a O 12.9606 -22.6209
41 C5x C 21.2938 -14.6379
42 O5x O 20.1034 -13.9376
43 C1y C 22.4843 -13.9376
44 N1x N 22.4843 -12.5371
45 C5x C 23.6746 -11.8368
46 O5x O 24.9351 -12.5371
47 C1y C 23.6746 -10.4363
48 N1x N 22.4843 -9.7360
49 C5x C 21.2938 -10.4363
50 C1y C 20.1034 -9.7360
51 O5x O 21.2938 -11.8368
52 C1c C 20.1034 -8.3355
53 C1b C 21.2938 -7.6352
54 C1a C 22.4843 -8.3355
55 C1a C 18.9129 -7.6352
56 C1b C 24.8651 -9.7360
57 C1b C 26.1255 -10.4363
58 C5a C 27.3160 -9.6660
59 N1a N 28.5064 -10.3663
60 O5a O 27.3160 -8.2655
61 C1b C 17.7225 -22.6209
62 C1c C 16.5320 -23.3211
63 C1a C 15.3415 -22.6209
64 C1a C 16.5320 -24.7216
65 C1a C 8.7309 -11.8467
66 C1b C 23.6999 -14.6330
67 C5a C 23.7057 -16.0381
68 N1a N 24.8980 -16.7202
69 O5a O 22.4727 -16.7571
BOND 71
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 #Up
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 #Down
24 23 24 2
25 23 25 1
26 25 26 1
27 26 27 1 #Up
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 #Up
52 50 12 1
53 49 51 2
54 50 52 1
55 52 53 1
56 53 54 1
57 52 55 1 #Up
58 47 56 1 #Up
59 56 57 1
60 57 58 1
61 58 59 1
62 58 60 2
63 34 61 1 #Up
64 61 62 1
65 62 63 1
66 62 64 1
67 7 65 1
68 43 66 1 #Up
69 66 67 1
70 67 68 1
71 67 69 2
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