| Entry |
|
|---|
| Name |
Maropitant citrate (USAN) |
|---|
| Formula |
C32H40N2O. C6H8O7. H2O
|
|---|
| Exact mass |
678.3516
|
|---|
| Mol weight |
678.81
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-emetic, Neurokinin NK1 antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Tachykinin
TACR1 (NK1R)
D04860 Maropitant citrate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 49
1 C1d C 26.9394 -16.0635
2 C1b C 25.7472 -16.7490
3 C1b C 28.1318 -16.7430
4 C6a C 27.6192 -14.8653
5 O1a O 26.2424 -14.8653
6 C6a C 24.5606 -16.0693
7 C6a C 28.1202 -18.1198
8 O6a O 26.9221 -13.6674
9 O6a O 29.0016 -14.8653
10 O6a O 23.3682 -16.7605
11 O6a O 24.5467 -14.6927
12 O6a O 29.3126 -18.8110
13 O6a O 26.9221 -18.8051
14 O0 O 27.1003 -20.8744
15 C1y C 16.6815 -16.9953
16 C1c C 16.6815 -18.4073
17 C8y C 15.4814 -19.1133
18 C8y C 17.9523 -19.1133
19 C8x C 15.4814 -20.5252
20 C8x C 17.9523 -20.5252
21 C8x C 14.2812 -18.4073
22 C8x C 13.0104 -19.1133
23 C8x C 13.0104 -20.5252
24 C8x C 14.2812 -21.2312
25 C8x C 19.1525 -21.2312
26 C8x C 20.3527 -20.5252
27 C8x C 20.3527 -19.1133
28 C8x C 19.1525 -18.4073
29 N1y N 18.1641 -16.2181
30 C1x C 18.1641 -14.8773
31 C1x C 19.7173 -16.9953
32 C1y C 17.4581 -15.1597
33 C1x C 17.4581 -14.1713
34 C1x C 19.0113 -15.8657
35 C1y C 16.0462 -16.0069
36 N1b N 15.0478 -15.0086
37 C1b C 13.6358 -15.0086
38 C8y C 12.9367 -13.7976
39 C8y C 13.6346 -12.5892
40 C8x C 12.9287 -11.3663
41 C8x C 11.5168 -11.3661
42 C8y C 10.8188 -12.5745
43 C8x C 11.5247 -13.7974
44 O2a O 15.0575 -12.5892
45 C1a C 15.7510 -11.3880
46 C1d C 9.4101 -12.5742
47 C1a C 8.0031 -12.5742
48 C1a C 9.4101 -11.1999
49 C1a C 9.4101 -14.0138
BOND 51
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 4 9 2
9 6 10 1
10 6 11 2
11 7 12 1
12 7 13 2
13 15 16 1 #Up
14 16 17 1
15 16 18 1
16 17 19 1
17 18 20 1
18 17 21 2
19 21 22 1
20 22 23 2
21 23 24 1
22 19 24 2
23 20 25 2
24 25 26 1
25 26 27 2
26 27 28 1
27 18 28 2
28 15 29 1
29 29 30 1
30 29 31 1
31 35 32 1
32 30 33 1
33 31 34 1
34 32 33 1
35 32 34 1
36 15 35 1
37 35 36 1 #Up
38 36 37 1
39 37 38 1
40 38 39 2
41 39 40 1
42 40 41 2
43 41 42 1
44 42 43 2
45 38 43 1
46 39 44 1
47 44 45 1
48 42 46 1
49 46 47 1
50 46 48 1
51 46 49 1
|
|---|
