| Entry |
|
|---|
| Name |
Pelitrexol (USAN/INN) |
|---|
| Formula |
C20H25N5O6S
|
|---|
| Exact mass |
463.1526
|
|---|
| Mol weight |
463.5074
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Class |
|
|---|
| Efficacy |
Antineoplastic, Glycinamide ribonucleotide formyltransferase (GARFT) inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Other map |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Ligases (EC6)
GART
GART
D05400 Pelitrexol (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 32
1 N4x N 17.0800 -15.5400
2 C8y C 17.0800 -14.0700
3 N5x N 18.3400 -13.3700
4 C8y C 19.5300 -14.0700
5 C8y C 19.5300 -15.5400
6 C8y C 18.3400 -16.2400
7 N1x N 20.7900 -13.3700
8 C1x C 21.9800 -14.0700
9 C1y C 21.9800 -15.5400
10 C1x C 20.7900 -16.2400
11 O5x O 18.3400 -17.6400
12 N1a N 15.8900 -13.3700
13 C1b C 23.1700 -16.1700
14 C1b C 24.3600 -15.5400
15 C8y C 25.5500 -16.1700
16 S2x S 26.6700 -15.4000
17 C8y C 27.7900 -16.2400
18 C8x C 27.3000 -17.5700
19 C8y C 25.9700 -17.5000
20 C1a C 24.6400 -18.5500
21 C5a C 28.9800 -16.9400
22 N1b N 30.1700 -16.2400
23 O5a O 28.9800 -18.2700
24 C1c C 31.4300 -16.9400
25 C1b C 32.5500 -16.2400
26 C1b C 33.8800 -16.9400
27 C6a C 35.0000 -16.2400
28 O6a O 36.3300 -16.9400
29 C6a C 31.4300 -18.2700
30 O6a O 32.5500 -18.9700
31 O6a O 30.1700 -18.9700
32 O6a O 35.0000 -14.8400
BOND 34
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 6 11 2
13 2 12 1
14 9 13 1 #Up
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 17 18 2
20 18 19 1
21 15 19 2
22 19 20 1
23 17 21 1
24 21 22 1
25 21 23 2
26 22 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 24 29 1 #Up
32 29 30 1
33 29 31 2
34 27 32 2
|
|---|
