| Entry |
|
|---|
| Name |
Piritrexim isethionate (USAN) |
|---|
| Formula |
C17H19N5O2. C2H6O4S
|
|---|
| Exact mass |
451.1526
|
|---|
| Mol weight |
451.50
|
|---|
| Structure |
|
|---|
| Efficacy |
Antiproliferative, Antimetabolite |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases (EC1)
Dihydrofolate reductase
DHFR
D05500 Piritrexim isethionate (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 31
1 C1b C 29.6800 -17.5000
2 S4a S 31.0800 -17.5000
3 O1d O 31.0100 -16.1000
4 O1d O 32.4100 -17.5000
5 O1d O 31.0100 -18.9000
6 C1b C 28.9100 -16.2400
7 O1a O 27.5100 -16.2400
8 C8y C 18.4100 -16.5900
9 C8x C 18.4100 -15.1900
10 C8y C 19.6000 -17.2900
11 C8y C 20.8600 -16.5900
12 C8y C 20.8600 -15.1900
13 N5x N 19.6000 -14.4900
14 C8y C 22.0500 -17.2900
15 N5x N 23.2400 -16.5900
16 C8y C 23.2400 -15.1900
17 N5x N 22.0500 -14.4900
18 C1a C 19.6000 -18.6900
19 N1a N 22.0500 -18.6900
20 N1a N 24.5000 -14.4900
21 C1b C 17.1947 -17.2851
22 C8y C 16.0063 -16.5923
23 C8x C 16.0121 -15.1901
24 C8y C 14.8025 -14.4851
25 C8x C 13.5872 -15.1801
26 C8x C 13.5814 -16.5822
27 C8y C 14.7909 -17.2873
28 O2a O 14.7852 -18.6899
29 C1a C 13.5584 -19.3915
30 O2a O 14.7382 -13.0905
31 C1a C 13.5199 -12.4598
BOND 32
1 1 2 1
2 2 3 1
3 2 4 2
4 2 5 2
5 1 6 1
6 6 7 1
7 8 9 1
8 8 10 2
9 10 11 1
10 11 12 2
11 12 13 1
12 9 13 2
13 11 14 1
14 14 15 2
15 15 16 1
16 16 17 2
17 12 17 1
18 10 18 1
19 14 19 1
20 16 20 1
21 8 21 1
22 21 22 1
23 22 23 2
24 23 24 1
25 24 25 2
26 25 26 1
27 26 27 2
28 22 27 1
29 27 28 1
30 28 29 1
31 24 30 1
32 30 31 1
|
|---|
