Entry |
|
Name |
Volixibat potassium (USAN) |
Formula |
C38H50N3O12S2. K
|
Exact mass |
843.2473
|
Mol weight |
844.0448
|
Structure |
![](/Fig/drug/D11006.gif)
|
Simcomp |
|
Remark |
|
Efficacy |
Hepatoprotectant |
Comment |
Treatment of gastrointestinal, metabolic and liver disease
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 56
1 C8y C 17.0602 -9.4278
2 S2x S 15.9417 -8.5190
3 C1x C 14.6135 -8.8686
4 C1z C 13.9844 -10.1269
5 C8y C 17.0602 -10.8259
6 C1y C 14.6135 -11.3851
7 C1y C 15.9417 -11.6648
8 C8x C 18.2485 -11.5250
9 C8y C 19.5068 -10.8259
10 C8x C 19.5068 -9.4278
11 C8x C 18.2485 -8.7287
12 O1d O 16.9204 -7.4705
13 O1d O 14.9630 -7.4705
14 C1b C 12.9357 -9.0782
15 C1b C 12.9357 -11.1055
16 C1a C 11.6076 -9.4977
17 C1b C 11.6076 -10.7559
18 C1b C 10.6289 -11.7346
19 C1a C 9.3007 -11.3851
20 N1c N 20.6953 -11.5250
21 C1a C 21.8836 -10.8259
22 C1a C 20.6953 -12.9231
23 O1a O 13.7048 -12.5036
24 C8y C 15.9417 -13.0629
25 C8x C 14.7310 -13.7619
26 C8x C 14.7310 -15.1600
27 C8y C 15.9417 -15.8591
28 C8x C 17.1525 -15.1600
29 C8x C 17.1525 -13.7619
30 N1b N 15.9417 -17.2572
31 C5a C 17.1525 -17.9562
32 N1b N 18.3463 -17.2668
33 O5a O 17.1527 -19.3380
34 C1y C 19.5533 -17.9632
35 O2x O 19.5535 -19.3380
36 C1y C 20.7669 -20.0384
37 C1y C 21.9802 -19.3376
38 C1y C 21.9800 -17.9629
39 C1y C 20.7665 -17.2625
40 C1b C 20.7671 -21.4394
41 O2a O 21.9582 -22.1271
42 O1a O 20.7669 -15.8356
43 O1a O 23.2073 -20.0461
44 O2a O 23.2184 -17.2481
45 C1b C 24.4048 -17.9332
46 C8y C 25.5981 -17.2443
47 C8x C 26.7878 -17.9313
48 C8x C 28.0012 -17.2309
49 C8x C 28.0013 -15.8297
50 C8x C 26.8117 -15.1427
51 C8x C 25.5982 -15.8432
52 S4a S 21.9582 -23.5282
53 O1d O 21.9582 -24.9282 #-
54 O1d O 20.5582 -23.5282
55 O1d O 23.3582 -23.5282
56 Z K 24.0800 -25.4800 #+
BOND 59
1 3 4 1
2 1 5 1
3 4 6 1
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 1
8 5 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 1 11 2
13 2 12 2
14 2 13 2
15 4 14 1 #Up
16 4 15 1 #Down
17 14 16 1
18 15 17 1
19 17 18 1
20 18 19 1
21 9 20 1
22 20 21 1
23 20 22 1
24 6 23 1 #Up
25 7 24 1 #Up
26 24 25 2
27 25 26 1
28 26 27 2
29 27 28 1
30 28 29 2
31 24 29 1
32 27 30 1
33 30 31 1
34 31 32 1
35 31 33 2
36 34 32 1 #Up
37 34 35 1
38 35 36 1
39 36 37 1
40 37 38 1
41 38 39 1
42 34 39 1
43 36 40 1 #Up
44 40 41 1
45 39 42 1 #Down
46 37 43 1 #Down
47 38 44 1 #Up
48 44 45 1
49 45 46 1
50 46 47 2
51 47 48 1
52 48 49 2
53 49 50 1
54 50 51 2
55 46 51 1
56 41 52 1
57 52 53 1
58 52 54 2
59 52 55 2
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