| Entry |
|
|---|
| Name |
Rigosertib (USAN) |
|---|
| Formula |
C21H25NO8S
|
|---|
| Exact mass |
451.1301
|
|---|
| Mol weight |
451.4901
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Polo-like kinase inhibitor |
|---|
| Target |
PLK1 [HSA: 5347] [KO: K06631] phosphatidylinositol 3-kinases |
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
Other
PLK1
D10154 Rigosertib (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 31
1 C8y C 15.6100 -17.2200
2 C8x C 15.6100 -18.6200
3 C8y C 16.8224 -19.3200
4 C8y C 18.0349 -18.6200
5 C8y C 18.0349 -17.2200
6 C8x C 16.8224 -16.5200
7 O2a O 19.2660 -16.5090
8 C1a C 19.2657 -15.1201
9 C2b C 19.2660 -19.3310
10 C2b C 20.4712 -18.6353
11 S4a S 21.6535 -19.3181
12 C1b C 22.8475 -18.6288
13 C8y C 24.0354 -19.3148
14 C8x C 24.0354 -20.7198
15 C8x C 25.2478 -21.4198
16 C8y C 26.4603 -20.7198
17 C8y C 26.4603 -19.3148
18 C8x C 25.2479 -18.6148
19 N1b N 27.6703 -18.6163
20 C1b C 28.8690 -19.3086
21 C6a C 30.0548 -18.6240
22 O6a O 31.2467 -19.3125
23 O6a O 30.0550 -17.2202
24 O2a O 27.6726 -21.4198
25 C1a C 28.8679 -20.7295
26 O2a O 14.3976 -16.5200
27 C1a C 13.2021 -17.2104
28 O2a O 16.8224 -20.7198
29 C1a C 15.5932 -21.4297
30 O3c O 20.6636 -20.3081
31 O3c O 22.3535 -20.5306
BOND 32
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 5 7 1
8 7 8 1
9 4 9 1
10 9 10 2
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 13 18 1
20 17 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 21 23 2
25 16 24 1
26 24 25 1
27 1 26 1
28 26 27 1
29 3 28 1
30 28 29 1
31 11 30 2
32 11 31 2
|
|---|
