| Entry |
|
|---|
| Name |
Retaspimycin hydrochloride (USAN) |
|---|
| Formula |
C31H45N3O8. HCl
|
|---|
| Exact mass |
623.2973
|
|---|
| Mol weight |
624.1652
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Hsp 90 inhibitor |
|---|
| Comment |
Geldanamycin [CPD: C11222] derivative
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Not elsewhere classified
Signaling molecules
Chaperone and folding catalyst
HSP90
D09376 Retaspimycin hydrochloride (USAN)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 43
1 C1x C 21.0700 -23.3100
2 C1y C 21.0700 -25.4100
3 C1x C 22.6100 -26.1100
4 N1x N 25.7600 -23.3100
5 C5x C 26.9500 -22.6100
6 C2y C 28.0700 -23.3100
7 C2x C 30.4500 -25.4100
8 C2x C 30.4500 -23.3100
9 C2x C 29.2600 -22.6100
10 C1y C 29.2600 -26.1100
11 C2y C 28.0700 -28.0700
12 C1y C 29.2600 -27.4400
13 C1y C 24.6400 -27.3700
14 C1y C 25.7600 -28.0700
15 C2x C 26.9500 -27.3700
16 C1a C 28.0700 -29.4000
17 O7a O 30.4500 -28.0700
18 O2a O 27.8600 -26.1100
19 C1a C 26.8100 -26.7400
20 C1a C 28.0700 -24.6400
21 C1y C 23.3100 -27.3700
22 C1a C 19.8800 -26.0400
23 C8y C 22.2600 -22.6100
24 C8y C 23.4500 -23.3100
25 C8y C 24.5700 -22.6100
26 C8x C 24.5700 -21.2100
27 C8y C 23.4500 -20.5100
28 C8y C 22.2600 -21.2100
29 O1a O 23.4500 -19.1800
30 O1a O 23.4500 -24.6400
31 O5x O 26.9500 -21.2100
32 C7a C 31.7100 -27.3700
33 O6a O 32.8300 -28.2100
34 N1a N 31.7100 -25.9000
35 O2a O 22.6100 -28.4900
36 C1a C 23.2400 -29.6800
37 O1a O 24.6400 -26.0400
38 C1a C 25.7600 -29.4700
39 N1b N 21.0000 -20.5800
40 C1b C 19.8100 -21.2100
41 C2b C 18.6200 -20.5800
42 C2a C 17.4300 -21.2800
43 X Cl 31.1500 -20.2300
BOND 43
1 15 11 2
2 3 21 1
3 11 12 1
4 2 22 1 #Down
5 23 24 2
6 1 23 1
7 2 3 1
8 4 25 1
9 1 2 1
10 13 14 1
11 23 28 1
12 24 25 1
13 25 26 2
14 26 27 1
15 27 28 2
16 14 15 1
17 27 29 1
18 6 9 2
19 24 30 1
20 11 16 1
21 5 31 2
22 10 7 1
23 12 17 1 #Up
24 7 8 2
25 17 32 1
26 10 18 1 #Up
27 32 33 2
28 8 9 1
29 32 34 1
30 18 19 1
31 6 20 1
32 21 35 1 #Up
33 4 5 1
34 35 36 1
35 6 5 1
36 13 37 1 #Down
37 13 21 1
38 10 12 1
39 14 38 1 #Down
40 28 39 1
41 39 40 1
42 40 41 1
43 41 42 2
|
|---|
