COMPOUND: C02587
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Entry
C02587 Compound
Name
Pyrimidodiazepine;
2-Amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one
Formula
C9H11N5O2
Exact mass
221.0913
Mol weight
221.2159
Structure
Mol file
KCF file
DB search
Reaction
R03984
Pathway
map00790
Folate biosynthesis
Enzyme
1.5.4.1
Other DBs
PubChem:
5579
NIKKAJI:
J2.378.467J
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KCF data
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ATOM 16
1 C8y C 36.2000 -9.7147
2 N1x N 37.2967 -8.8510
3 C1x C 38.6621 -9.1624
4 C1x C 39.2640 -10.4156
5 C8y C 36.2000 -11.1237
6 C2y C 38.6630 -11.6829
7 N2x N 37.2967 -11.9945
8 N5x N 34.9876 -9.0147
9 C8y C 33.7751 -9.7147
10 N4x N 33.7751 -11.1237
11 C8y C 34.9876 -11.8237
12 O5x O 34.9875 -13.2299
13 N1a N 32.5955 -9.0335
14 C5a C 39.5333 -12.7680
15 C1a C 40.9374 -12.5527
16 O5a O 39.0371 -14.0427
BOND 17
1 3 4 1
2 1 5 2
3 4 6 1
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 2
8 1 8 1
9 8 9 2
10 9 10 1
11 10 11 1
12 5 11 1
13 11 12 2
14 9 13 1
15 6 14 1
16 14 15 1
17 14 16 2
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