| Entry |
|
|---|
| Name |
Brengitecan (USAN) |
|---|
| Formula |
C52H55FN10O15
|
|---|
| Exact mass |
1078.3832
|
|---|
| Mol weight |
1079.05
|
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| Structure |
|
|---|
| Class |
Antineoplastic
DG01529 Topoisomerase inhibitor
DG01526 Topoisomerase I inhibitor
|
|---|
| Efficacy |
Antineoplastic, Topoisomerase I inhibitor |
|---|
| Target |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01529 Topoisomerase inhibitor
DG01526 Topoisomerase I inhibitor
D13047 Brengitecan
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP1
D13047 Brengitecan (USAN)
|
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| Other DBs |
|
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| LinkDB |
|
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| KCF data |
ATOM 78
1 C8y C 15.8200 -16.8000
2 C8y C 15.8200 -18.2000
3 C8x C 17.0100 -18.9000
4 C8y C 18.2700 -18.2000
5 C8y C 18.2700 -16.8000
6 C8y C 17.0100 -16.1000
7 N5x N 19.4600 -18.9000
8 C8y C 20.6500 -18.2000
9 C8y C 20.6500 -16.8000
10 C8y C 19.4600 -16.1000
11 C8y C 21.9800 -18.6200
12 N4y N 22.8200 -17.5000
13 C1x C 21.9800 -16.3800
14 C8y C 24.2200 -17.5000
15 C8y C 24.9200 -18.6900
16 C8y C 24.2200 -19.8800
17 C8x C 22.8200 -19.8800
18 C1z C 24.9200 -21.1400
19 C7x C 26.2500 -21.1400
20 O7x O 26.9500 -19.9500
21 C1x C 26.2500 -18.6900
22 O5x O 24.9200 -16.3100
23 O6a O 26.9500 -22.3300
24 C1b C 23.5200 -21.1400
25 O1a O 24.9200 -22.5400
26 C1a C 22.8200 -22.3300
27 X F 14.6300 -18.9000
28 C1a C 14.6300 -16.1000
29 C1y C 19.4600 -14.7000
30 C1x C 17.0100 -14.7000
31 C1x C 18.2700 -14.0000
32 N1b N 20.6500 -14.0000
33 C5a C 20.6500 -12.6000
34 O5a O 19.4600 -11.9000
35 C1c C 21.8400 -11.9000
36 O2a O 23.1000 -12.6000
37 C1a C 21.8400 -10.5000
38 C1b C 24.2900 -11.8300
39 N1b N 25.4800 -12.5300
40 C5a C 26.6700 -11.8300
41 C1b C 27.8600 -12.5300
42 O5a O 26.6700 -10.4300
43 N1b N 29.0500 -11.8300
44 C5a C 30.3100 -12.5300
45 C1c C 31.5000 -11.7600
46 O5a O 30.3100 -13.9300
47 N1b N 32.6900 -12.4600
48 C1b C 31.5000 -10.3600
49 C5a C 33.8800 -11.7600
50 C1b C 35.0700 -12.4600
51 C8y C 30.3100 -9.6600
52 C8x C 27.8600 -8.2600
53 C8x C 27.8600 -9.6600
54 C8x C 29.0500 -10.3600
55 C8x C 30.3100 -8.2600
56 C8x C 29.0500 -7.5600
57 O5a O 33.8800 -10.3600
58 N1b N 36.2600 -11.7600
59 C5a C 37.4500 -12.4600
60 C1b C 38.6400 -11.7600
61 O5a O 37.4500 -13.8600
62 N1b N 39.8300 -12.4600
63 C5a C 41.0900 -11.7600
64 C1c C 42.2800 -12.5300
65 O5a O 41.0900 -10.3600
66 N1y N 43.4700 -11.8300
67 C1b C 42.2800 -13.9300
68 C5x C 44.7300 -12.3900
69 C2x C 45.7100 -11.3400
70 C2x C 45.0100 -10.1500
71 C5x C 43.6100 -10.4300
72 O5x O 42.5600 -9.4500
73 O5x O 45.0100 -13.7900
74 N1b N 41.0900 -14.6300
75 C1b C 41.0900 -16.0300
76 C6a C 39.9000 -16.8000
77 O6a O 38.6400 -16.1700
78 O6a O 39.9000 -18.2000
BOND 85
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 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 8 11 1
13 11 12 1
14 12 13 1
15 9 13 1
16 12 14 1
17 14 15 1
18 15 16 2
19 16 17 1
20 16 18 1
21 18 19 1
22 19 20 1
23 20 21 1
24 15 21 1
25 17 11 2
26 14 22 2
27 19 23 2
28 18 24 1 #Down
29 18 25 1 #Up
30 24 26 1
31 2 27 1
32 1 28 1
33 29 10 1
34 6 30 1
35 30 31 1
36 29 31 1
37 29 32 1 #Down
38 32 33 1
39 33 34 2
40 33 35 1
41 35 36 1
42 35 37 1 #Down
43 36 38 1
44 38 39 1
45 39 40 1
46 40 41 1
47 40 42 2
48 41 43 1
49 43 44 1
50 44 45 1
51 44 46 2
52 45 47 1
53 45 48 1 #Down
54 47 49 1
55 49 50 1
56 48 51 1
57 52 53 2
58 53 54 1
59 54 51 2
60 51 55 1
61 55 56 2
62 52 56 1
63 49 57 2
64 50 58 1
65 58 59 1
66 59 60 1
67 59 61 2
68 60 62 1
69 62 63 1
70 63 64 1
71 63 65 2
72 64 66 1
73 64 67 1 #Up
74 66 68 1
75 68 69 1
76 69 70 2
77 70 71 1
78 66 71 1
79 71 72 2
80 68 73 2
81 67 74 1
82 74 75 1
83 75 76 1
84 76 77 1
85 76 78 2
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