Entry |
|
Name |
Aldoxorubicin (USAN/INN) |
Formula |
C37H42N4O13
|
Exact mass |
750.2748
|
Mol weight |
750.7484
|
Structure |
|
Simcomp |
|
Class |
Antineoplastic
DG01682 Anthracycline antineoplastic
|
Remark |
|
Efficacy |
Antineoplastic, Topoisomerase II inhibitor |
Target |
|
Interaction |
|
Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01682 Anthracycline antineoplastic
DG01726 Aldoxorubicin
D10383 Aldoxorubicin
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP2
D10383 Aldoxorubicin (USAN/INN)
Drug groups [BR:br08330]
Antineoplastic
DG01682 Anthracycline antineoplastic
DG01726 Aldoxorubicin
|
Other DBs |
|
KCF data |
ATOM 54
1 C8x C 7.9136 -15.0620
2 C8x C 7.9136 -16.4630
3 C8y C 9.1268 -17.1635
4 C8y C 10.3402 -16.4630
5 C8y C 10.3402 -15.0620
6 C8x C 9.1268 -14.3615
7 C5x C 11.5535 -17.1635
8 C8y C 12.7667 -16.4630
9 C8y C 12.7667 -15.0620
10 C5x C 11.5535 -14.3615
11 C8y C 13.9801 -17.1635
12 C8y C 15.1934 -16.4630
13 C8y C 15.1934 -15.0620
14 C8y C 13.9801 -14.3615
15 C1y C 16.4067 -17.1635
16 C1x C 17.6200 -16.4630
17 C1z C 17.6200 -15.0620
18 C1x C 16.4067 -14.3615
19 O2a O 9.1268 -18.5643
20 O5x O 11.5535 -18.5645
21 O5x O 11.5535 -12.9605
22 O1a O 13.9801 -12.9608
23 O1a O 13.9801 -18.5642
24 O2a O 16.4171 -18.4867
25 C2c C 18.8560 -14.3481
26 C1b C 20.0642 -15.0454
27 O1a O 21.2463 -14.3626
28 N2b N 18.8556 -12.9606
29 N1b N 20.0581 -12.2658
30 C5a C 20.0578 -10.8592
31 O5a O 18.8253 -10.1477
32 C1b C 21.2519 -10.1694
33 C1b C 22.4391 -10.8546
34 C1b C 23.6314 -10.1657
35 C1b C 24.8218 -10.8526
36 C1b C 26.0125 -10.1647
37 N1y N 27.2038 -10.8521
38 C5x C 27.3510 -12.2492
39 C2x C 28.7252 -12.5409
40 C2x C 29.4273 -11.3241
41 C5x C 28.4870 -10.2804
42 O5x O 28.7753 -8.9233
43 O5x O 26.2864 -13.2086
44 C1a C 7.8968 -19.2747
45 O1a O 18.8561 -15.7758
46 C1y C 17.7800 -19.2500
47 C1x C 17.7800 -20.6500
48 C1y C 19.0400 -21.3500
49 C1y C 20.2300 -20.6500
50 C1y C 20.2300 -19.2500
51 O2x O 19.0400 -18.5500
52 N1a N 19.0400 -22.7500
53 C1a C 21.4200 -18.5500
54 O1a O 21.4200 -21.3500
BOND 59
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 1
9 8 9 1
10 9 10 1
11 5 10 1
12 8 11 2
13 11 12 1
14 12 13 2
15 13 14 1
16 9 14 2
17 12 15 1
18 15 16 1
19 16 17 1
20 17 18 1
21 13 18 1
22 3 19 1
23 7 20 2
24 10 21 2
25 14 22 1
26 11 23 1
27 15 24 1 #Down
28 17 25 1 #Up
29 25 26 1
30 26 27 1
31 25 28 2
32 28 29 1
33 29 30 1
34 30 31 2
35 30 32 1
36 32 33 1
37 33 34 1
38 34 35 1
39 35 36 1
40 36 37 1
41 37 38 1
42 38 39 1
43 39 40 2
44 40 41 1
45 37 41 1
46 41 42 2
47 38 43 2
48 19 44 1
49 17 45 1 #Down
50 46 47 1
51 47 48 1
52 48 49 1
53 49 50 1
54 50 51 1
55 46 51 1
56 48 52 1 #Up
57 50 53 1 #Up
58 49 54 1 #Up
59 46 24 1 #Down
|