| Entry |
|
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| Name |
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA;
Benzoxazolinyl-CoA
|
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| Formula |
C32H43N8O20P3S
|
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| Exact mass |
984.1527
|
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| Mol weight |
984.7117
|
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| Structure |
|
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| Reaction |
|
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| Pathway |
| map01059 | Biosynthesis of enediyne antibiotics |
| map01110 | Biosynthesis of secondary metabolites |
|
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| Module |
| M00826 | C-1027 benzoxazolinate moiety biosynthesis, chorismate => benzoxazolinyl-CoA |
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 64
1 S2a S 13.5100 -19.2500
2 C1b C 14.7000 -18.5500
3 C1b C 15.9600 -19.2500
4 N1b N 17.1500 -18.5500
5 C5a C 18.3400 -19.2500
6 C1b C 19.6000 -18.5500
7 C1b C 20.7900 -19.2500
8 N1b N 21.9800 -18.5500
9 C5a C 23.2400 -19.2500
10 C1c C 24.4300 -18.5500
11 C1d C 25.6200 -19.2500
12 C1b C 26.8100 -18.5500
13 O2b O 28.0700 -19.2500
14 O5a O 18.3400 -20.6500
15 O5a O 23.2400 -20.6500
16 O1a O 24.4300 -17.1500
17 C1a C 25.6200 -17.8500
18 C1a C 25.6200 -20.6500
19 P1b P 29.4700 -19.2500
20 O1c O 30.8700 -19.2500
21 O1c O 29.4700 -20.6500
22 C1y C 22.9600 -14.2800
23 C1y C 24.3600 -14.2800
24 C1y C 24.7800 -12.9500
25 O2x O 23.6600 -12.1100
26 C1y C 22.5400 -12.9500
27 C1b C 26.1100 -12.5300
28 O1a O 22.1200 -15.4000
29 O2b O 25.2000 -15.4000
30 P1b P 26.6000 -15.4000
31 O1c O 26.6000 -14.0000
32 O1c O 28.0000 -15.4000
33 O1c O 26.6000 -16.8000
34 C8y C 18.4100 -11.1300
35 C8y C 18.4100 -12.5300
36 N4y N 20.8600 -12.5300
37 C8x C 20.8600 -11.1300
38 N5x N 19.6000 -10.4300
39 C8y C 17.2200 -10.4300
40 N5x N 15.9600 -11.1300
41 C8x C 15.9600 -12.5300
42 N5x N 17.2200 -13.2300
43 N1a N 17.2200 -9.0300
44 O2b O 28.0700 -12.9500
45 P1b P 29.4700 -12.9500
46 O1c O 29.4700 -11.5500
47 O1c O 30.8700 -12.9500
48 O2c O 29.4700 -16.1700
49 C5a C 12.2976 -19.9500
50 O5a O 11.1021 -19.2596
51 C8y C 12.2975 -21.3498
52 C8x C 11.1019 -22.0402
53 C8y C 11.1020 -23.4402
54 C8x C 12.3145 -24.1401
55 C8y C 13.5101 -23.4497
56 C8y C 13.5100 -22.0497
57 O2x O 14.7225 -24.1497
58 C8y C 15.9349 -23.4496
59 C8y C 15.9348 -22.0496
60 N4x N 14.7224 -21.3497
61 O5x O 17.1658 -21.3386
62 C2a C 17.1662 -24.1606
63 O2a O 9.9067 -24.1308
64 C1a C 8.7274 -23.4503
BOND 68
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 5 14 2
14 9 15 2
15 10 16 1 #Down
16 11 17 1
17 11 18 1
18 13 19 1
19 19 20 2
20 19 21 1
21 22 23 1
22 23 24 1
23 24 25 1
24 25 26 1
25 22 26 1
26 24 27 1 #Down
27 22 28 1 #Up
28 23 29 1 #Up
29 29 30 1
30 30 31 1
31 30 32 1
32 30 33 2
33 34 35 2
34 35 36 1
35 36 37 1
36 37 38 2
37 34 38 1
38 34 39 1
39 39 40 2
40 40 41 1
41 41 42 2
42 35 42 1
43 39 43 1
44 26 36 1 #Down
45 27 44 1
46 44 45 1
47 45 46 1
48 45 47 2
49 45 48 1
50 19 48 1
51 1 49 1
52 49 50 2
53 49 51 1
54 51 52 2
55 52 53 1
56 53 54 2
57 54 55 1
58 55 56 2
59 51 56 1
60 55 57 1
61 57 58 1
62 58 59 1
63 59 60 1
64 56 60 1
65 59 61 2
66 58 62 2
67 53 63 1
68 63 64 1
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