| Entry |
|
|---|
| Name |
Rubitecan (USAN/INN) |
|---|
| Formula |
C20H15N3O6
|
|---|
| Exact mass |
393.0961
|
|---|
| Mol weight |
393.3496
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
Antineoplastic
DG01529 Topoisomerase inhibitor
DG01526 Topoisomerase I inhibitor
|
|---|
| Efficacy |
Antineoplastic, Topoisomerase I inhibitor |
|---|
| Comment |
Camptothecine derivative
|
|---|
| Target |
|
|---|
| Brite |
Drug groups [BR:br08330]
Antineoplastic
DG01529 Topoisomerase inhibitor
DG01526 Topoisomerase I inhibitor
D04031 Rubitecan
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP1
D04031 Rubitecan (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 29
1 C8x C 9.3100 -20.3700
2 C8x C 9.3100 -21.7700
3 C8x C 10.5000 -22.4700
4 C8y C 11.6900 -21.7700
5 C8y C 11.6900 -20.3700
6 C8y C 10.5000 -19.6700
7 N5x N 12.8800 -22.4700
8 C8y C 14.1400 -21.7700
9 C8y C 14.1400 -20.3700
10 C8x C 12.8800 -19.6700
11 C8y C 15.4700 -22.1900
12 N4y N 16.1700 -21.0700
13 C1x C 15.4700 -19.9500
14 C8y C 17.5700 -21.0700
15 C8y C 18.2700 -22.2600
16 C1x C 19.6700 -22.2600
17 C8y C 17.5700 -23.4500
18 C8x C 16.1700 -23.4500
19 O5x O 18.3400 -19.8100
20 O7x O 20.3700 -23.4500
21 C7x C 19.6700 -24.6400
22 C1z C 18.2700 -24.6400
23 O6a O 20.3700 -25.8300
24 C1b C 16.8700 -24.6400
25 C1a C 16.2400 -25.8300
26 O1a O 18.2700 -26.0400
27 N2b N 10.5000 -18.2700 #+
28 O3a O 9.2876 -17.5700
29 O3a O 11.7124 -17.5700 #-
BOND 33
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 4 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 5 10 2
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 1
19 15 17 2
20 17 18 1
21 11 18 2
22 14 19 2
23 16 20 1
24 20 21 1
25 21 22 1
26 22 17 1
27 21 23 2
28 22 24 1 #Down
29 24 25 1
30 22 26 1 #Up
31 6 27 1
32 27 28 2
33 27 29 1
|
|---|
