| Entry |
|
|---|
| Name |
Ispinesib mesylate (USAN) |
|---|
| Formula |
C30H33ClN4O2. CH4SO3
|
|---|
| Exact mass |
612.2173
|
|---|
| Mol weight |
613.17
|
|---|
| Structure |
|
|---|
| Efficacy |
Antineoplastic, Kinesin inhibitor |
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Not elsewhere classified
Cellular process
Cytoskeleton
KIF11
D04640 Ispinesib mesylate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 42
1 C8y C 2.9400 -8.6100
2 C8x C 2.9400 -7.2100
3 C8x C 4.1300 -6.5100
4 C8y C 5.3900 -7.2100
5 C8y C 5.3900 -8.6100
6 C8x C 4.1300 -9.3100
7 C8y C 6.5800 -6.5100
8 N4y N 7.7700 -7.2100
9 C8y C 7.7700 -8.6100
10 N5x N 6.5800 -9.3100
11 X Cl 1.7247 -9.3051
12 O5x O 6.5800 -5.1100
13 C1b C 8.9853 -6.5149
14 C8y C 8.9911 -5.1103
15 C8x C 10.2529 -4.4285
16 C8x C 10.1885 -3.0285
17 C8x C 8.9788 -2.3237
18 C8x C 7.7870 -3.0056
19 C8x C 7.7815 -4.4056
20 C1c C 8.9853 -9.3051
21 N1c N 10.1737 -8.6123
22 C1c C 8.9911 -10.8497
23 C1a C 10.1829 -11.5315
24 C1a C 7.7584 -11.5684
25 C5a C 11.3701 -9.2965
26 C1b C 10.1680 -7.2101
27 C1b C 11.3682 -6.5200
28 O5a O 11.3062 -10.7095
29 C8y C 12.5679 -8.6374
30 C1b C 11.3709 -5.1103
31 N1a N 12.5614 -4.4258
32 C8x C 13.7764 -9.3691
33 C8x C 15.0731 -8.6944
34 C8y C 15.0322 -7.2947
35 C8x C 13.8237 -6.5631
36 C8x C 12.5970 -7.2377
37 C1a C 16.2788 -6.6092
38 O1d O 20.2468 -8.7885
39 S4a S 20.2468 -10.1861
40 C1a C 18.8494 -10.1861
41 O1d O 21.6444 -10.1861
42 O1d O 20.2468 -11.5835
BOND 44
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 2
11 5 10 1
12 1 11 1
13 7 12 2
14 8 13 1
15 13 14 1
16 14 15 2
17 15 16 1
18 16 17 2
19 17 18 1
20 18 19 2
21 14 19 1
22 9 20 1
23 20 21 1
24 20 22 1 #Down
25 22 23 1
26 22 24 1
27 21 25 1
28 21 26 1
29 26 27 1
30 25 28 2
31 25 29 1
32 27 30 1
33 30 31 1
34 29 32 2
35 32 33 1
36 33 34 2
37 34 35 1
38 35 36 2
39 29 36 1
40 34 37 1
41 38 39 2
42 39 40 1
43 39 41 1
44 39 42 2
|
|---|
