| Entry |
|
|---|
| Name |
Vanzacaftor calcium (USAN);
Vanzacaftor hemicalcium |
|---|
| Formula |
(C32H38N7O4S)2. Ca
|
|---|
| Exact mass |
1272.5038
|
|---|
| Mol weight |
1273.59
|
|---|
| 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)
D12719 Vanzacaftor calcium (USAN)
|
|---|
| Other DBs |
|
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| LinkDB |
|
|---|
| KCF data |
ATOM 89
1 C8x C 27.6143 -12.2032
2 C8x C 26.8472 -11.0875
3 C8y C 25.5223 -11.0875
4 N5x N 24.8947 -12.4821
5 C8y C 25.6618 -13.5281
6 C8x C 27.0564 -13.5281
7 N1x N 24.7553 -9.9717
8 C1x C 23.3606 -9.9717
9 C1x C 22.5936 -8.9257
10 C1x C 21.2687 -8.9257
11 C1y C 20.6411 -10.2507
12 S2x S 25.1039 -14.8530
13 C1x C 19.2464 -10.2507
14 C1z C 18.7583 -11.5058
15 N1y N 19.8740 -12.4124
16 C1x C 20.9897 -11.5756
17 C8y C 19.8740 -13.8767
18 N5x N 18.6886 -14.5043
19 C8y C 18.6886 -15.8990
20 C8x C 19.8740 -16.5963
21 C8x C 21.0595 -15.8990
22 C8y C 21.0595 -14.5741
23 O3c O 26.3591 -15.4806
24 O3c O 25.1039 -16.2477
25 C1a C 17.7123 -10.5993
26 C1a C 18.2004 -12.8308
27 N4y N 17.4334 -16.5266
28 C5x C 22.2449 -13.8767
29 N1x N 23.4304 -14.8530 #-
30 O5x O 22.2449 -12.4821
31 N5x N 17.4334 -17.9212
32 C8x C 16.1085 -16.1082
33 C8x C 15.2717 -17.2239
34 C8y C 16.1085 -18.3396
35 O2a O 15.6901 -19.6645
36 C1b C 14.2954 -19.6645
37 C1b C 13.5981 -20.8500
38 C1y C 12.2034 -20.8500
39 C1z C 11.0180 -20.2224
40 C1z C 11.0180 -21.6170
41 C1x C 9.7628 -22.4538
42 C1x C 11.0180 -22.9420
43 C1x C 9.6931 -19.3856
44 C1x C 11.0180 -18.8278
45 Z Ca 30.1700 -15.1900 #2+
46 C8x C 27.6143 -12.2032
47 C8x C 26.8472 -11.0875
48 C8y C 25.5223 -11.0875
49 N5x N 24.8947 -12.4821
50 C8y C 25.6618 -13.5281
51 C8x C 27.0564 -13.5281
52 S2x S 25.1039 -14.8530
53 O3c O 26.3591 -15.4806
54 O3c O 25.1039 -16.2477
55 N1x N 23.4304 -14.8530 #-
56 C5x C 22.2449 -13.8767
57 C8y C 21.0595 -14.5741
58 C8x C 21.0595 -15.8990
59 C8x C 19.8740 -16.5963
60 C8y C 18.6886 -15.8990
61 N5x N 18.6886 -14.5043
62 C8y C 19.8740 -13.8767
63 N1y N 19.8740 -12.4124
64 C1z C 18.7583 -11.5058
65 C1x C 19.2464 -10.2507
66 C1y C 20.6411 -10.2507
67 C1x C 21.2687 -8.9257
68 C1x C 22.5936 -8.9257
69 C1x C 23.3606 -9.9717
70 N1x N 24.7553 -9.9717
71 C1x C 20.9897 -11.5756
72 C1a C 17.7123 -10.5993
73 C1a C 18.2004 -12.8308
74 N4y N 17.4334 -16.5266
75 N5x N 17.4334 -17.9212
76 C8y C 16.1085 -18.3396
77 C8x C 15.2717 -17.2239
78 C8x C 16.1085 -16.1082
79 O2a O 15.6901 -19.6645
80 C1b C 14.2954 -19.6645
81 C1b C 13.5981 -20.8500
82 C1y C 12.2034 -20.8500
83 C1z C 11.0180 -20.2224
84 C1z C 11.0180 -21.6170
85 C1x C 9.7628 -22.4538
86 C1x C 11.0180 -22.9420
87 C1x C 9.6931 -19.3856
88 C1x C 11.0180 -18.8278
89 O5x O 22.2449 -12.4821
BOND 102
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
52 46 47 2
53 47 48 1
54 48 49 2
55 49 50 1
56 50 51 2
57 46 51 1
58 70 69 1
59 69 68 1
60 68 67 1
61 67 66 1
62 50 52 1
63 66 65 1
64 65 64 1
65 64 63 1
66 63 71 1
67 66 71 1
68 63 62 1
69 62 61 2
70 61 60 1
71 60 59 2
72 59 58 1
73 58 57 2
74 62 57 1
75 52 53 2
76 52 54 2
77 64 72 1
78 64 73 1
79 60 74 1
80 56 55 1
81 56 57 1
82 56 89 2
83 52 55 1
84 75 74 1
85 74 78 1
86 78 77 2
87 77 76 1
88 75 76 2
89 76 79 1
90 79 80 1
91 80 81 1
92 81 82 1
93 83 82 1
94 82 84 1
95 84 83 1
96 85 84 1
97 84 86 1
98 86 85 1
99 87 83 1
100 83 88 1
101 88 87 1
102 48 70 1
BRACKET 1 9.0300 -23.3800 9.0300 -7.3500
1 28.2100 -7.3500 28.2100 -23.3800
1 2
ORIGINAL 1 1 2 3 4 5 6 12 23 24 30 29 22 21 20 19 18
1 17 15 14 13 11 10 9 8 7 16 25 26 27 28 32 35
1 34 33 36 37 38 39 40 41 42 43 44 45 31
REPEAT 1 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62
1 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78
1 79 80 81 82 83 84 85 86 87 88 89 90 91
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