| Entry |
|
|---|
| Name |
Exatecan mesylate (USAN);
Exatecan mesilate hydrate (JAN);
Exatecan mesylate hydrate |
|---|
| Formula |
C24H22FN3O4. CH4SO3. 2H2O
|
|---|
| Exact mass |
567.1687
|
|---|
| Mol weight |
567.5838
|
|---|
| Structure |
|
|---|
| 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
D01432 Exatecan mesylate
Target-based classification of drugs [BR:br08310]
Enzymes
Isomerases (EC5)
DNA topoisomerase
TOP1
D01432 Exatecan mesylate (USAN)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 39
1 S4a S 25.5920 -15.9806
2 O1d O 25.5920 -14.6491
3 O1d O 25.5920 -17.3822
4 C1a C 24.1905 -15.9806
5 O1d O 26.9936 -15.9806
6 O0 O 26.4330 -19.7648
7 C8y C 10.9456 -14.5790
8 C8y C 10.9456 -15.9806
9 C8x C 12.1593 -16.6814
10 C8y C 13.3732 -15.9806
11 C8y C 13.3732 -14.5790
12 C8y C 12.1593 -13.8782
13 N5x N 14.5870 -16.6814
14 C8y C 15.8007 -15.9806
15 C8y C 15.8007 -14.5790
16 C8y C 14.5870 -13.8782
17 C1y C 14.5870 -12.4766
18 C1x C 13.3732 -11.7759
19 C1x C 12.1593 -12.4766
20 C8y C 17.1337 -16.4137
21 N4y N 17.9576 -15.2798
22 C1x C 17.1337 -14.1459
23 C8x C 17.7039 -17.6941
24 C8y C 19.0977 -17.8406
25 C8y C 19.9216 -16.7067
26 C8y C 19.3515 -15.4263
27 C1z C 19.6678 -19.1210
28 C7x C 21.0616 -19.2675
29 O7x O 21.8856 -18.1336
30 C1x C 21.3154 -16.8533
31 O5x O 20.1796 -14.2866
32 O6a O 21.6300 -20.5442
33 C1b C 18.2662 -19.1210
34 O1a O 19.6678 -20.5226
35 C1a C 17.5654 -20.3348
36 C1a C 9.7318 -13.8782
37 X F 9.7318 -16.6814
38 N1a N 15.8028 -11.7747
39 O0 O 26.4330 -19.7648
BOND 41
1 1 2 2
2 1 3 2
3 1 4 1
4 1 5 1
5 7 8 1
6 8 9 2
7 9 10 1
8 10 11 1
9 11 12 1
10 7 12 2
11 10 13 2
12 13 14 1
13 14 15 2
14 15 16 1
15 11 16 2
16 16 17 1
17 17 18 1
18 18 19 1
19 12 19 1
20 14 20 1
21 20 21 1
22 21 22 1
23 15 22 1
24 20 23 2
25 23 24 1
26 24 25 2
27 25 26 1
28 21 26 1
29 24 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 25 30 1
34 26 31 2
35 28 32 2
36 27 33 1 #Down
37 27 34 1 #Up
38 33 35 1
39 7 36 1
40 8 37 1
41 17 38 1 #Down
BRACKET 1 24.2200 -20.6500 24.2200 -18.6900
1 26.7400 -18.6900 26.7400 -20.6500
1 2
ORIGINAL 1 6
REPEAT 1 39
|
|---|
