| Entry |
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| Name |
Navitoclax dihydrochloride (USAN)
|
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| Formula |
C47H55ClF3N5O6S3. 2HCl
|
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| Exact mass |
1045.2489
|
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| Mol weight |
1047.5346
|
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| Structure |
|
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| Simcomp |
|
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| Efficacy |
Antineoplastic, Bcl-2 family inhibitor |
|---|
| Target |
|
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| Brite |
Target-based classification of drugs [BR:br08310]
Not elsewhere classified
Cellular process
Apoptosis
BCL2L
D09936 Navitoclax dihydrochloride (USAN)
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| Other DBs |
|
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| KCF data |
ATOM 67
1 C1x C 22.2600 -25.6900
2 N1y N 22.2600 -27.0900
3 C1x C 23.4500 -27.7900
4 C1x C 24.6400 -27.0900
5 N1y N 24.6400 -25.6900
6 C1x C 23.4500 -24.9900
7 C8y C 25.9000 -24.9900
8 C1b C 21.0000 -27.7900
9 C2y C 19.8100 -27.0900
10 C1x C 19.8100 -25.6900
11 C1z C 18.6200 -24.9900
12 C1x C 17.3600 -25.6900
13 C1x C 17.3600 -27.0900
14 C2y C 18.6200 -27.7900
15 C8y C 18.6200 -29.1900
16 C8x C 17.3600 -29.8900
17 C8x C 17.3600 -31.2900
18 C8y C 18.6200 -31.9900
19 C8x C 19.8100 -31.2900
20 C8x C 19.8100 -29.8900
21 C8x C 27.0900 -25.6900
22 C8x C 28.3500 -24.9900
23 C8y C 28.3500 -23.5200
24 C8x C 27.0900 -22.8200
25 C8x C 25.9000 -23.5900
26 C5a C 29.5400 -22.8200
27 N1b N 30.7300 -23.5200
28 S4a S 31.9200 -22.8900
29 C8y C 33.1100 -23.5900
30 O5a O 29.5400 -21.4900
31 C1a C 17.9200 -23.7300
32 C1a C 19.3200 -23.7300
33 X Cl 18.6200 -33.3900
34 C8x C 33.1100 -24.9900
35 C8x C 34.3700 -25.6900
36 C8y C 35.5600 -24.9900
37 C8y C 35.5600 -23.5900
38 C8x C 34.3700 -22.8900
39 O3c O 31.2200 -21.6300
40 O3c O 32.6200 -21.6300
41 S4a S 36.8200 -22.8200
42 C1d C 38.0100 -23.5200
43 O3c O 36.1200 -21.6300
44 O3c O 37.5200 -21.6300
45 X F 39.2000 -22.8200
46 X F 38.0100 -24.9200
47 X F 39.2000 -24.2200
48 N1b N 36.8200 -25.6900
49 C1c C 36.8200 -27.0900
50 C1b C 35.5600 -27.7900
51 C1b C 38.0100 -27.7900
52 C1b C 39.2000 -27.0900
53 N1y N 40.3900 -27.7900
54 S2a S 34.3700 -27.0900
55 C8y C 33.1800 -27.7900
56 C8x C 31.9900 -27.0900
57 C8x C 30.8000 -27.7900
58 C8x C 30.8000 -29.1900
59 C8x C 31.9900 -29.8900
60 C8x C 33.1800 -29.1900
61 C1x C 40.3900 -29.1200
62 C1x C 41.6500 -29.8200
63 O2x O 42.8400 -29.1200
64 C1x C 42.8400 -27.7900
65 C1x C 41.6500 -27.0900
66 X Cl 26.2500 -30.6600
67 X Cl 26.2500 -30.6600
BOND 71
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 5 7 1
8 2 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 9 14 2
16 14 15 1
17 15 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 19 20 1
22 15 20 2
23 7 21 1
24 21 22 2
25 22 23 1
26 23 24 2
27 24 25 1
28 7 25 2
29 23 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 26 30 2
34 11 31 1
35 11 32 1
36 18 33 1
37 29 34 2
38 34 35 1
39 35 36 2
40 36 37 1
41 37 38 2
42 29 38 1
43 28 39 2
44 28 40 2
45 37 41 1
46 41 42 1
47 41 43 2
48 41 44 2
49 42 45 1
50 42 46 1
51 42 47 1
52 36 48 1
53 48 49 1
54 49 50 1 #Down
55 49 51 1
56 51 52 1
57 52 53 1
58 50 54 1
59 54 55 1
60 55 56 2
61 56 57 1
62 57 58 2
63 58 59 1
64 59 60 2
65 55 60 1
66 53 61 1
67 61 62 1
68 62 63 1
69 63 64 1
70 64 65 1
71 53 65 1
BRACKET 1 25.0600 -31.2200 25.0600 -30.1000
1 26.8100 -30.1000 26.8100 -31.2200
1 2
ORIGINAL 1 66
REPEAT 1 67
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