| Entry |
|
|---|
| Name |
Vanzacaftor (USAN/INN) |
|---|
| Formula |
C32H39N7O4S
|
|---|
| Exact mass |
617.2784
|
|---|
| Mol weight |
617.76
|
|---|
| Structure |
|
|---|
| Remark |
| Product (mixture): | D13024<US> |
|
|---|
| 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)
D12718 Vanzacaftor (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 44
1 C8x C 28.4200 -11.3400
2 C8x C 27.6500 -10.2900
3 C8y C 26.3200 -10.2900
4 N5x N 25.6900 -11.6200
5 C8y C 26.4600 -12.6700
6 C8x C 27.8600 -12.6700
7 N1x N 25.5500 -9.1700
8 C1x C 24.1500 -9.1700
9 C1x C 23.3800 -8.1200
10 C1x C 22.0500 -8.1200
11 C1y C 21.4200 -9.4500
12 S2x S 25.9000 -14.0000
13 C1x C 20.0200 -9.4500
14 C1z C 19.5300 -10.7100
15 N1y N 20.6500 -11.5500
16 C1x C 21.7700 -10.7800
17 C8y C 20.6500 -13.0200
18 N5x N 19.4600 -13.6500
19 C8y C 19.4600 -15.0500
20 C8x C 20.6500 -15.7500
21 C8x C 21.8400 -15.0500
22 C8y C 21.8400 -13.7200
23 O3c O 27.1600 -14.6300
24 O3c O 25.9000 -15.4000
25 C1a C 18.4800 -9.8000
26 C1a C 18.9700 -11.9700
27 N4y N 18.2000 -15.6800
28 C5x C 23.0300 -13.0200
29 N1x N 24.2200 -14.0000
30 O5x O 23.0300 -11.6200
31 N5x N 18.2000 -17.0800
32 C8x C 16.8700 -15.2600
33 C8x C 16.0300 -16.3800
34 C8y C 16.8700 -17.5000
35 O2a O 16.4500 -18.8300
36 C1b C 15.0500 -18.8300
37 C1b C 14.3500 -20.0200
38 C1y C 12.9500 -20.0200
39 C1z C 11.7600 -19.3900
40 C1z C 11.7600 -20.7900
41 C1x C 10.5700 -21.6300
42 C1x C 11.7600 -22.1200
43 C1x C 10.5000 -18.5500
44 C1x C 11.7600 -17.9900
BOND 51
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 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 5 12 1
12 11 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 11 16 1
17 15 17 1
18 17 18 2
19 18 19 1
20 19 20 2
21 20 21 1
22 21 22 2
23 17 22 1
24 12 23 2
25 12 24 2
26 14 25 1
27 14 26 1
28 19 27 1
29 28 29 1
30 28 22 1
31 28 30 2
32 12 29 1
33 31 27 1
34 27 32 1
35 32 33 2
36 33 34 1
37 31 34 2
38 34 35 1
39 35 36 1
40 36 37 1
41 37 38 1
42 39 38 1
43 38 40 1
44 40 39 1
45 41 40 1
46 40 42 1
47 42 41 1
48 43 39 1
49 39 44 1
50 44 43 1
51 3 7 1
|
|---|
