Entry |
|
Name |
Bocodepsin besylate (USAN) |
Formula |
C26H39N5O6S2. C6H6O3S
|
Exact mass |
739.2379
|
Mol weight |
739.93
|
Structure |
|
Remark |
|
Efficacy |
Antineoplastic |
Target |
|
Pathway |
hsa04613 | Neutrophil extracellular trap formation |
|
Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Histone deacetylase
HDAC
D12552 Bocodepsin besylate (USAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 49
1 C5x C 21.0560 -13.0813
2 N1x N 21.0560 -14.4804
3 O5x O 22.2452 -15.1799
4 C5x C 23.5044 -14.4804
5 N1x N 23.5044 -13.0813
6 C1z C 22.2452 -12.3818
7 O5x O 23.5044 -17.2785
8 N5x N 24.6936 -16.5790
9 C8y C 24.6936 -15.1799
10 C1y C 19.8668 -15.1799
11 C7x C 19.8668 -16.5790
12 O7x O 21.0560 -17.2785
13 C1y C 21.0560 -18.6776
14 C1x C 22.2452 -19.3771
15 C5x C 23.5044 -18.6776
16 N1x N 24.6936 -19.3771
17 C1x C 25.8828 -18.6776
18 C8y C 25.8828 -17.2785
19 S2x S 26.8621 -15.8794
20 C8x C 25.9527 -14.6902
21 O6a O 18.6776 -17.2785
22 O5x O 19.8668 -12.3818
23 C1c C 18.6776 -14.4804
24 C1a C 17.4884 -15.1799
25 C1a C 18.6776 -13.0813
26 C1a C 21.5457 -11.1926
27 C1a C 22.9447 -11.1926
28 C2b C 19.8668 -19.3771
29 C2b C 18.6776 -18.6776
30 C1b C 17.4884 -19.3771
31 C1b C 16.2992 -18.6776
32 S2a S 15.1100 -19.3771
33 C5a C 13.9207 -18.6776
34 C1c C 12.7315 -19.3771
35 O5a O 13.9207 -17.2785
36 C1c C 11.5423 -18.6776
37 C1a C 10.3531 -19.3771
38 C1a C 11.5423 -17.2785
39 N1a N 12.7315 -20.7762
40 C8x C 28.6300 -17.9900
41 C8x C 28.6300 -19.3900
42 C8x C 29.8424 -20.0900
43 C8x C 31.0549 -19.3900
44 C8x C 31.0549 -17.9900
45 C8y C 29.8424 -17.2900
46 S4a S 29.8424 -15.8902
47 O1d O 28.4424 -15.8902
48 O1d O 31.2424 -15.8902
49 O1d O 29.8424 -14.4902
BOND 50
1 1 2 1
2 3 4 2
3 4 5 1
4 5 6 1
5 1 6 1
6 8 9 1
7 4 9 1
8 2 10 1
9 10 11 1
10 11 12 1
11 12 13 1
12 13 14 1
13 14 15 1
14 15 7 2
15 15 16 1
16 16 17 1
17 17 18 1
18 18 8 2
19 18 19 1
20 19 20 1
21 9 20 2
22 11 21 2
23 1 22 2
24 10 23 1 #Down
25 23 24 1
26 23 25 1
27 6 26 1 #Down
28 6 27 1 #Up
29 13 28 1 #Up
30 28 29 2
31 29 30 1
32 30 31 1
33 31 32 1
34 32 33 1
35 33 34 1
36 33 35 2
37 34 36 1
38 36 37 1
39 36 38 1
40 34 39 1 #Up
41 40 41 2
42 41 42 1
43 42 43 2
44 43 44 1
45 44 45 2
46 40 45 1
47 45 46 1
48 46 47 2
49 46 48 2
50 46 49 1
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