Entry |
|
Name |
Obicetrapib calcium (USAN) |
Formula |
(C32H30F9N4O5)2. Ca
|
Exact mass |
1482.3771
|
Mol weight |
1483.2581
|
Structure |
|
Remark |
|
Efficacy |
Antidyslipidemia, Cholesteryl ester transfer protein inhibitor |
Comment |
Treatment of dyslipidemia
|
Target |
|
Pathway |
|
Brite |
Target-based classification of drugs [BR:br08310]
Transporters
Other transporters
Channels and pores (TC:1)
CETP
D12901 Obicetrapib calcium (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 101
1 C8y C 13.7405 -14.3012
2 C8x C 13.7405 -15.7033
3 C8y C 14.9323 -16.4043
4 C8x C 16.1240 -15.7033
5 C8y C 16.1240 -14.3012
6 C8x C 14.9323 -13.6002
7 C1d C 12.4786 -13.6002
8 C1b C 17.3859 -13.6002
9 C1d C 14.9323 -17.8064
10 N1c N 18.5777 -14.3012
11 C1y C 19.7694 -13.6002
12 X F 16.3343 -17.8064
13 X F 13.5302 -17.8064
14 X F 14.9323 -19.2085
15 X F 11.2868 -12.8991
16 X F 13.1797 -12.3383
17 X F 11.7776 -14.7919
18 C8y C 20.9612 -14.3012
19 C8y C 22.1530 -13.6002
20 N1y N 22.1530 -12.1981
21 C1y C 20.9612 -11.4971
22 C1x C 19.7694 -12.1981
23 C8x C 20.9612 -15.7033
24 C8y C 22.1530 -16.4043
25 C8x C 23.4148 -15.7033
26 C8x C 23.4148 -14.3012
27 C1d C 22.1530 -17.8064
28 X F 20.7509 -17.8064
29 X F 23.6251 -17.8064
30 X F 22.1530 -19.2085
31 C7a C 23.4148 -11.4270
32 O6a O 24.6066 -12.1280
33 O7a O 23.4148 -10.0950
34 C1b C 24.6066 -9.3238
35 C1a C 25.7984 -10.0950
36 C1b C 20.9612 -10.0950
37 C1a C 19.7694 -9.3238
38 C8y C 18.5777 -15.7033
39 N5x N 19.7694 -16.4043
40 C8x C 19.7694 -17.8064
41 C8y C 18.5777 -18.5075
42 C8x C 17.3859 -17.8064
43 N5x N 17.3859 -16.4043
44 O2a O 18.5777 -19.9095
45 C1b C 19.7694 -20.6106
46 C1b C 20.9612 -19.9095
47 C1b C 22.1530 -20.6106
48 C6a C 22.1530 -22.0127
49 O6a O 23.3447 -22.7137 #-
50 O6a O 20.9612 -22.7137
51 Z Ca 29.4700 -18.4100 #2+
52 C8y C 13.7405 -14.3012
53 C8x C 13.7405 -15.7033
54 C8y C 14.9323 -16.4043
55 C8x C 16.1240 -15.7033
56 C8y C 16.1240 -14.3012
57 C8x C 14.9323 -13.6002
58 C1b C 17.3859 -13.6002
59 N1c N 18.5777 -14.3012
60 C1y C 19.7694 -13.6002
61 C8y C 20.9612 -14.3012
62 C8y C 22.1530 -13.6002
63 N1y N 22.1530 -12.1981
64 C1y C 20.9612 -11.4971
65 C1x C 19.7694 -12.1981
66 C1b C 20.9612 -10.0950
67 C1a C 19.7694 -9.3238
68 C7a C 23.4148 -11.4270
69 O6a O 24.6066 -12.1280
70 O7a O 23.4148 -10.0950
71 C1b C 24.6066 -9.3238
72 C1a C 25.7984 -10.0950
73 C8x C 23.4148 -14.3012
74 C8x C 23.4148 -15.7033
75 C8y C 22.1530 -16.4043
76 C8x C 20.9612 -15.7033
77 C1d C 22.1530 -17.8064
78 X F 20.7509 -17.8064
79 X F 23.6251 -17.8064
80 X F 22.1530 -19.2085
81 C8y C 18.5777 -15.7033
82 N5x N 19.7694 -16.4043
83 C8x C 19.7694 -17.8064
84 C8y C 18.5777 -18.5075
85 C8x C 17.3859 -17.8064
86 N5x N 17.3859 -16.4043
87 O2a O 18.5777 -19.9095
88 C1b C 19.7694 -20.6106
89 C1b C 20.9612 -19.9095
90 C1b C 22.1530 -20.6106
91 C6a C 22.1530 -22.0127
92 O6a O 23.3447 -22.7137 #-
93 O6a O 20.9612 -22.7137
94 C1d C 14.9323 -17.8064
95 X F 16.3343 -17.8064
96 X F 13.5302 -17.8064
97 X F 14.9323 -19.2085
98 C1d C 12.4786 -13.6002
99 X F 11.2868 -12.8991
100 X F 13.1797 -12.3383
101 X F 11.7776 -14.7919
BOND 106
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 1 7 1
8 5 8 1
9 3 9 1
10 8 10 1
11 11 10 1 #Up
12 9 12 1
13 9 13 1
14 9 14 1
15 7 15 1
16 7 16 1
17 7 17 1
18 11 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 11 22 1
24 18 23 2
25 23 24 1
26 24 25 2
27 25 26 1
28 19 26 2
29 24 27 1
30 27 28 1
31 27 29 1
32 27 30 1
33 20 31 1
34 31 32 2
35 31 33 1
36 33 34 1
37 34 35 1
38 21 36 1 #Up
39 36 37 1
40 10 38 1
41 38 39 2
42 39 40 1
43 40 41 2
44 41 42 1
45 42 43 2
46 38 43 1
47 41 44 1
48 44 45 1
49 45 46 1
50 46 47 1
51 47 48 1
52 48 49 1
53 48 50 2
54 52 53 2
55 53 54 1
56 54 55 2
57 55 56 1
58 56 57 2
59 52 57 1
60 52 98 1
61 56 58 1
62 54 94 1
63 58 59 1
64 60 59 1 #Up
65 94 95 1
66 94 96 1
67 94 97 1
68 98 99 1
69 98 100 1
70 98 101 1
71 60 61 1
72 61 62 1
73 62 63 1
74 63 64 1
75 64 65 1
76 60 65 1
77 61 76 2
78 76 75 1
79 75 74 2
80 74 73 1
81 62 73 2
82 75 77 1
83 77 78 1
84 77 79 1
85 77 80 1
86 63 68 1
87 68 69 2
88 68 70 1
89 70 71 1
90 71 72 1
91 64 66 1 #Up
92 66 67 1
93 59 81 1
94 81 82 2
95 82 83 1
96 83 84 2
97 84 85 1
98 85 86 2
99 81 86 1
100 84 87 1
101 87 88 1
102 88 89 1
103 89 90 1
104 90 91 1
105 91 92 1
106 91 93 2
BRACKET 1 10.5700 -23.8700 10.5700 -7.7700
1 27.8600 -7.7700 27.8600 -23.8700
1 2
ORIGINAL 1 1 2 3 4 5 6 8 10 11 18 19 20 21 22 36 37
1 31 32 33 34 35 26 25 24 23 27 28 29 30 38 39 40
1 41 42 43 44 45 46 47 48 49 50 9 12 13 14 7 15
1 16 17
REPEAT 1 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67
1 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83
1 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99
1 100 101
|