| Entry |
|
|---|
| Name |
Arfolitixorin sulfate (JAN);
Arfolitixorin hemisulfate |
|---|
| Formula |
(C20H23N7O6)2. H2SO4
|
|---|
| Exact mass |
1012.3093
|
|---|
| Mol weight |
1012.96
|
|---|
| Structure |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Neoadjuvant |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Transferases (EC2)
Methyltransferases
TYMS
D12528 Arfolitixorin sulfate (JAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 71
1 N5x N 10.7128 -16.2443
2 C8y C 10.0827 -17.5046
3 N4x N 10.7128 -18.6249
4 C8y C 12.1832 -18.6249
5 C8y C 12.8134 -17.4346
6 C8y C 12.1132 -16.2443
7 N1x N 12.8834 -19.8852
8 C1x C 14.2838 -19.8852
9 C1y C 14.9139 -18.5549
10 N1y N 14.2138 -17.4346
11 C1x C 16.2443 -18.3448
12 N1y N 16.4543 -16.8044
13 C1x C 15.1240 -16.3143
14 O5x O 12.7434 -14.9840
15 N1a N 8.6823 -17.5046
16 C8y C 17.7147 -16.1043
17 C8x C 18.9050 -16.8745
18 C8x C 20.0953 -16.1743
19 C8y C 20.0953 -14.7739
20 C8x C 18.9050 -14.0737
21 C8x C 17.7147 -14.7039
22 C5a C 21.3556 -14.0737
23 N1b N 22.5460 -14.8439
24 O5a O 21.3556 -12.6733
25 C1c C 23.7363 -14.1437
26 C1b C 24.9266 -14.8439
27 C1b C 26.1869 -14.2138
28 C6a C 23.8063 -12.7434
29 O6a O 24.9966 -12.0432
30 O6a O 22.6160 -12.0432
31 C6a C 27.3072 -14.9139
32 O6a O 28.5675 -14.2138
33 O6a O 27.3072 -16.2443
34 S4a S 33.6000 -16.5200
35 O1d O 33.6000 -15.1200
36 O1d O 33.6000 -17.9200
37 O1d O 32.2000 -16.5200
38 O1d O 35.0000 -16.5200
39 N5x N 10.7128 -16.2443
40 C8y C 10.0827 -17.5046
41 N4x N 10.7128 -18.6249
42 C8y C 12.1832 -18.6249
43 C8y C 12.8134 -17.4346
44 C8y C 12.1132 -16.2443
45 O5x O 12.7434 -14.9840
46 N1y N 14.2138 -17.4346
47 C1y C 14.9139 -18.5549
48 C1x C 14.2838 -19.8852
49 N1x N 12.8834 -19.8852
50 C1x C 16.2443 -18.3448
51 N1y N 16.4543 -16.8044
52 C1x C 15.1240 -16.3143
53 C8y C 17.7147 -16.1043
54 C8x C 18.9050 -16.8745
55 C8x C 20.0953 -16.1743
56 C8y C 20.0953 -14.7739
57 C8x C 18.9050 -14.0737
58 C8x C 17.7147 -14.7039
59 C5a C 21.3556 -14.0737
60 N1b N 22.5460 -14.8439
61 C1c C 23.7363 -14.1437
62 C1b C 24.9266 -14.8439
63 C1b C 26.1869 -14.2138
64 C6a C 27.3072 -14.9139
65 O6a O 28.5675 -14.2138
66 O6a O 27.3072 -16.2443
67 C6a C 23.8063 -12.7434
68 O6a O 24.9966 -12.0432
69 O6a O 22.6160 -12.0432
70 O5a O 21.3556 -12.6733
71 N1a N 8.6823 -17.5046
BOND 76
1 34 35 2
2 34 36 2
3 34 37 1
4 34 38 1
5 1 2 2
6 2 3 1
7 3 4 1
8 4 5 2
9 5 6 1
10 1 6 1
11 4 7 1
12 7 8 1
13 8 9 1
14 9 10 1
15 5 10 1
16 9 11 1
17 11 12 1
18 12 13 1
19 10 13 1
20 6 14 2
21 2 15 1
22 12 16 1
23 16 17 2
24 17 18 1
25 18 19 2
26 19 20 1
27 20 21 2
28 16 21 1
29 19 22 1
30 22 23 1
31 22 24 2
32 23 25 1
33 25 26 1
34 26 27 1
35 25 28 1 #Down
36 28 29 1
37 28 30 2
38 27 31 1
39 31 32 1
40 31 33 2
41 39 40 2
42 40 41 1
43 41 42 1
44 42 43 2
45 43 44 1
46 39 44 1
47 42 49 1
48 49 48 1
49 48 47 1
50 47 46 1
51 43 46 1
52 47 50 1
53 50 51 1
54 51 52 1
55 46 52 1
56 44 45 2
57 40 71 1
58 51 53 1
59 53 54 2
60 54 55 1
61 55 56 2
62 56 57 1
63 57 58 2
64 53 58 1
65 56 59 1
66 59 60 1
67 59 70 2
68 60 61 1
69 61 62 1
70 62 63 1
71 61 67 1 #Down
72 67 68 1
73 67 69 2
74 63 64 1
75 64 65 1
76 64 66 2
BRACKET 1 6.8600 -21.1400 6.8600 -11.5500
1 30.0300 -11.5500 30.0300 -21.1400
1 2
ORIGINAL 1 1 2 3 4 5 6 14 10 9 8 7 11 12 13 16 17
1 18 19 20 21 22 23 25 26 27 31 32 33 28 29 30 24
1 34 15
REPEAT 1 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55
1 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
1 72 73
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