DRUG: Emitefur
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Entry
D03987 Drug
Name
Emitefur (USAN/INN)
Formula
C28H19FN4O8
Exact mass
558.1187
Mol weight
558.47
Structure
Mol file
KCF file
DB search
Efficacy
Antineoplastic, Antimetabolite
Comment
Treatment of stomach, colorectal, breast, non-small cell lung, and pancreatic cancers (inhibits DNA synthesis and RNA function)
Other DBs
CAS:
110690-43-2
PubChem:
47205970
LigandBox:
D03987
NIKKAJI:
J365.812K
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KCF data
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ATOM 41
1 C8x C 6.5800 -18.9000
2 C8x C 6.5800 -20.3000
3 C8x C 7.7924 -21.0000
4 C8x C 9.0049 -20.3000
5 C8y C 9.0049 -18.9000
6 C8x C 7.7924 -18.2000
7 C7a C 10.2360 -18.1890
8 O7a O 11.4412 -18.8847
9 O6a O 10.2357 -16.8001
10 C8y C 12.6235 -18.2019
11 N5x N 13.8175 -18.8912
12 C8y C 15.0299 -18.1912
13 C8y C 15.0299 -16.7912
14 C8x C 13.8360 -16.1019
15 C8x C 12.6235 -16.8019
16 O7a O 16.2612 -18.9022
17 C3b C 16.2534 -16.0846
18 N3a N 17.4659 -15.3846
19 C7a C 17.4586 -18.2107
20 C8y C 18.6449 -18.8957
21 O6a O 17.4587 -16.8003
22 C8x C 18.6450 -20.2998
23 C8x C 19.8575 -20.9997
24 C8x C 21.0699 -20.2996
25 C8y C 21.0698 -18.8955
26 C8x C 19.8573 -18.1956
27 C5a C 22.2804 -18.1965
28 N4y N 23.4790 -18.8886
29 O5a O 22.2804 -16.8001
30 C8y C 23.4791 -20.2997
31 C8y C 24.6916 -20.9996
32 C8x C 25.9040 -20.2994
33 N4y N 25.9038 -18.8883
34 C8y C 24.6913 -18.1885
35 O5x O 24.6913 -16.8001
36 O5x O 22.2450 -21.0127
37 X F 24.6918 -22.3999
38 C1b C 27.1083 -18.1928
39 O2a O 28.3100 -18.8867
40 C1b C 29.4942 -18.2030
41 C1a C 30.6871 -18.8919
BOND 44
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 7 9 2
10 8 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 10 15 1
17 12 16 1
18 13 17 1
19 17 18 3
20 16 19 1
21 19 20 1
22 19 21 2
23 20 22 2
24 22 23 1
25 23 24 2
26 24 25 1
27 25 26 2
28 20 26 1
29 25 27 1
30 27 28 1
31 27 29 2
32 28 30 1
33 30 31 1
34 31 32 2
35 32 33 1
36 33 34 1
37 28 34 1
38 34 35 2
39 30 36 2
40 31 37 1
41 33 38 1
42 38 39 1
43 39 40 1
44 40 41 1
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