Entry |
|
Name |
Bamocaftor (USAN) |
Formula |
C28H32F3N5O4S
|
Exact mass |
591.2127
|
Mol weight |
591.65
|
Structure |

|
Simcomp |
|
Remark |
|
Efficacy |
CFTR modulator |
Comment |
Treatment of cystic fibrosis
|
Target |
|
Pathway |
|
Brite |
Target-based classification of drugs [BR:br08310]
Transporters
ABC transporters
ABCC subfamily
CFTR (ABCC7)
D11535 Bamocaftor (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 41
1 N5x N 30.7150 -14.7577
2 C8y C 30.7150 -16.1565
3 C8x C 31.9040 -16.8559
4 C8x C 33.1629 -16.1565
5 C8y C 33.1629 -14.7577
6 C8y C 31.9040 -14.0582
7 N1y N 31.9040 -12.6594
8 C1x C 33.0230 -11.8201
9 C1y C 32.6034 -10.4912
10 C1x C 31.2046 -10.4912
11 C1z C 30.7849 -11.8201
12 N4y N 29.5260 -16.8559
13 C5a C 34.3519 -14.0582
14 N1b N 35.6109 -14.7577
15 O5a O 34.3519 -12.6594
16 S4a S 36.7999 -14.0582
17 C1a C 30.0855 -13.0791
18 C1a C 29.5959 -11.1207
19 C1a C 33.4427 -9.4421
20 C8x C 28.1971 -16.5062
21 C8x C 27.4277 -17.6253
22 C8y C 28.3370 -18.7443
23 N5x N 29.5959 -18.2547
24 O2a O 27.9173 -20.0732
25 C1b C 26.5185 -20.0732
26 C1b C 25.8191 -21.2622
27 C1z C 24.4202 -21.2622
28 C1d C 23.7208 -20.0732
29 C1x C 23.7208 -22.4512
30 C1x C 23.0214 -21.2622
31 X F 22.3220 -20.0732
32 X F 24.4202 -18.8143
33 X F 22.7416 -19.0940
34 C8y C 36.7888 -12.6703
35 C8x C 38.0187 -11.9467
36 C8x C 38.0072 -10.5468
37 C8x C 36.7890 -9.8567
38 C8x C 35.5591 -10.5804
39 C8x C 35.5706 -11.9803
40 O3c O 38.0123 -13.3582
41 O3c O 37.7898 -15.0482
BOND 45
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 6 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 7 11 1
13 2 12 1
14 5 13 1
15 13 14 1
16 13 15 2
17 14 16 1
18 11 17 1
19 11 18 1
20 9 19 1 #Down
21 12 20 1
22 20 21 2
23 21 22 1
24 22 23 2
25 12 23 1
26 22 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 27 29 1
32 27 30 1
33 29 30 1
34 28 31 1
35 28 32 1
36 28 33 1
37 16 34 1
38 34 35 2
39 35 36 1
40 36 37 2
41 37 38 1
42 38 39 2
43 34 39 1
44 16 40 2
45 16 41 2
|