Entry |
|
Name |
Pegamotecan (USAN); Prothecan (TN) |
Formula |
C50H44N6O13(C2H4O)n
|
Structure |

|
Efficacy |
Antineoplastic |
Comment |
Treatment of gastric and gastroesophageal junction adenocarcinoma
|
Target |
|
Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP1
D05385 Pegamotecan (USAN)
|
Other DBs |
|
KCF data |
ATOM 72
1 C1z C 42.9128 -17.5353
2 C1x C 45.3381 -18.9212
3 O7x O 45.3381 -17.5353
4 C7x C 44.1601 -16.8424
5 C8y C 42.9128 -18.9212
6 C8y C 44.1601 -19.6142
7 O6a O 44.1601 -15.4565
8 C8x C 41.7348 -19.6142
9 C8y C 41.7348 -21.0001
10 N4y N 42.9128 -21.6931
11 C8y C 44.1601 -21.0001
12 C8y C 40.6953 -21.9010
13 C8y C 41.3190 -23.2176
14 C1x C 42.7049 -23.0790
15 N5x N 39.3094 -21.9010
16 C8y C 38.6164 -23.1483
17 C8y C 39.3094 -24.3263
18 C8x C 40.6953 -24.3263
19 C8x C 37.2305 -23.1483
20 C8x C 36.5376 -24.3263
21 C8x C 37.2305 -25.5043
22 C8x C 38.6164 -25.5043
23 O5x O 45.3381 -21.6931
24 C1b C 42.9128 -16.1494
25 C1a C 41.7348 -15.4565
26 C1x C 18.7286 -15.4565
27 O7x O 18.7286 -16.8424
28 C7x C 19.9066 -17.5353
29 C1z C 21.1539 -16.8424
30 C8y C 21.1539 -15.4565
31 C8y C 19.9066 -14.7635
32 O6a O 19.9066 -18.9212
33 C8x C 22.3320 -14.7635
34 C8y C 22.3320 -13.3776
35 N4y N 21.1539 -12.6846
36 C8y C 19.9066 -13.3776
37 C8y C 23.3714 -12.4767
38 C8y C 22.7477 -11.1601
39 C1x C 21.3618 -11.2987
40 N5x N 24.7573 -12.4767
41 C8y C 25.4503 -11.2294
42 C8y C 24.7573 -10.0514
43 C8x C 23.3714 -10.0514
44 C8x C 26.8362 -11.2294
45 C8x C 27.5291 -10.0514
46 C8x C 26.8362 -8.8734
47 C8x C 25.4503 -8.8734
48 O5x O 18.7286 -12.6846
49 O7a O 22.3320 -17.5353
50 C1b C 21.1539 -18.2283
51 C1a C 22.3320 -18.9212
52 C7a C 23.5100 -16.8424
53 C1c C 24.6880 -17.5353
54 O6a O 23.5100 -15.4565
55 N1b N 25.8660 -16.8424
56 C5a C 27.0441 -17.5353
57 C1b C 28.2221 -16.8424
58 O5a O 27.0441 -18.9212
59 O2a O 29.4001 -17.5353
60 C1b C 31.2711 -16.8424
61 C1b C 32.4491 -17.5353
62 O2a O 33.6272 -16.8424
63 C1b C 35.8446 -17.5353
64 C5a C 37.0226 -16.8424
65 N1b N 38.2007 -17.5353
66 C1c C 39.3787 -16.8424
67 C7a C 40.5567 -17.5353
68 O7a O 41.7348 -16.8424
69 C1a C 24.6880 -18.9212
70 O5a O 37.0226 -15.4565
71 C1a C 39.3787 -15.4565
72 O6a O 40.5567 -18.9212
BOND 81
1 2 3 1
2 3 4 1
3 5 6 2
4 2 6 1
5 4 7 2
6 5 8 1
7 8 9 2
8 9 10 1
9 10 11 1
10 6 11 1
11 9 12 1
12 12 13 1
13 13 14 1
14 10 14 1
15 12 15 2
16 15 16 1
17 16 17 2
18 17 18 1
19 18 13 2
20 16 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 17 22 1
25 11 23 2
26 1 4 1
27 1 5 1
28 24 25 1
29 1 24 1 #Up
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 30 31 2
35 26 31 1
36 28 32 2
37 30 33 1
38 33 34 2
39 34 35 1
40 35 36 1
41 31 36 1
42 34 37 1
43 37 38 1
44 38 39 1
45 35 39 1
46 37 40 2
47 40 41 1
48 41 42 2
49 42 43 1
50 43 38 2
51 41 44 1
52 44 45 2
53 45 46 1
54 46 47 2
55 42 47 1
56 36 48 2
57 29 49 1 #Down
58 29 50 1 #Up
59 50 51 1
60 49 52 1
61 52 53 1
62 52 54 2
63 53 55 1
64 55 56 1
65 56 57 1
66 56 58 2
67 57 59 1
68 59 60 1
69 60 61 1
70 61 62 1
71 62 63 1
72 63 64 1
73 64 65 1
74 65 66 1
75 66 67 1
76 67 68 1
77 53 69 1 #Up
78 64 70 2
79 66 71 1 #Up
80 67 72 2
81 1 68 1 #Down
BRACKET 1 30.6600 -18.2000 30.6600 -15.9600
1 34.1600 -15.9600 34.1600 -18.2000
1 n
ORIGINAL 1 60 61 62
REPEAT 1
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