| Entry |
|
|---|
| Name |
Cargutocin (JAN/INN) |
|---|
| Formula |
C42H65N11O12
|
|---|
| Exact mass |
915.4814
|
|---|
| Mol weight |
916.03
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Oxytocic, Oxytocin receptor agonist |
|---|
| Comment |
Oxytocin [CPD: C00746] derivative
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Oxytocin
OXTR
D09797 Cargutocin (JAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 65
1 C8x C 17.3600 -22.4000
2 C8y C 17.3600 -23.8000
3 C8x C 18.5500 -24.5000
4 C8x C 19.8100 -23.8000
5 C8y C 19.8100 -22.4000
6 C8x C 18.5500 -21.7000
7 O1a O 16.1700 -24.5000
8 C1b C 21.0000 -21.7000
9 C1y C 22.7500 -22.4000
10 C5x C 23.9400 -21.7000
11 N1x N 22.7500 -23.8000
12 N1x N 25.1300 -22.4000
13 O5x O 23.9400 -20.3000
14 C5x C 21.5600 -24.5000
15 C1x C 21.5600 -25.9000
16 O5x O 20.3700 -23.8000
17 C1x C 22.7500 -26.6000
18 C1x C 22.7500 -28.0000
19 C1x C 23.9400 -28.7000
20 C1x C 25.1300 -28.0000
21 C1y C 26.3200 -28.7000
22 N1x N 27.5100 -28.0000
23 C5a C 26.3200 -30.1000
24 O5a O 25.1300 -30.8000
25 C5x C 27.5100 -26.6000
26 O5x O 26.3200 -25.9000
27 C1y C 28.7000 -25.9000
28 N1x N 28.7000 -24.5000
29 C5x C 29.8900 -23.8000
30 O5x O 31.1500 -24.5000
31 C1y C 29.8900 -22.4000
32 N1x N 28.7000 -21.7000
33 C5x C 27.5100 -22.4000
34 C1y C 26.3200 -21.7000
35 O5x O 27.5100 -23.8000
36 C1c C 26.3200 -20.3000
37 C1b C 27.5100 -19.6000
38 C1a C 28.7000 -20.3000
39 C1a C 25.1300 -19.6000
40 C1b C 29.9600 -26.6000
41 C1b C 31.0800 -21.7000
42 C1b C 32.3400 -22.4000
43 C5a C 33.5300 -21.6300
44 N1a N 34.7200 -22.3300
45 O5a O 33.5300 -20.2300
46 C5a C 29.9600 -28.0000
47 N1a N 31.1500 -28.7000
48 O5a O 28.7700 -28.7000
49 N1b N 27.5100 -30.8000
50 C1b C 27.5100 -32.2000
51 C5a C 26.3200 -32.9000
52 N1b N 25.0600 -32.2000
53 O5a O 26.3200 -34.3000
54 C1c C 23.8700 -32.9700
55 C5a C 22.6800 -32.2700
56 C1b C 23.8700 -34.3700
57 C1c C 22.6800 -35.0700
58 N1b N 21.4900 -32.9700
59 O5a O 22.6800 -30.8700
60 C1b C 20.3000 -32.2700
61 C5a C 19.1100 -32.9700
62 N1a N 17.9200 -32.2700
63 O5a O 19.1100 -34.3700
64 C1a C 21.4900 -34.3700
65 C1a C 22.6800 -36.4700
BOND 66
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 22 25 1
26 25 26 2
27 25 27 1
28 27 28 1
29 28 29 1
30 29 30 2
31 29 31 1
32 31 32 1
33 32 33 1
34 34 33 1 #Up
35 34 12 1
36 33 35 2
37 34 36 1
38 36 37 1
39 37 38 1
40 36 39 1 #Up
41 27 40 1 #Up
42 31 41 1 #Up
43 41 42 1
44 42 43 1
45 43 44 1
46 43 45 2
47 40 46 1
48 46 47 1
49 46 48 2
50 23 49 1
51 49 50 1
52 50 51 1
53 51 52 1
54 51 53 2
55 52 54 1
56 54 55 1
57 54 56 1 #Up
58 56 57 1
59 55 58 1
60 55 59 2
61 58 60 1
62 60 61 1
63 61 62 1
64 61 63 2
65 57 64 1
66 57 65 1
|
|---|
