KEGG   COMPOUND: C11448Help
Entry
C11448                      Compound                               

Name
3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA;
Benzoxazolinyl-CoA
Formula
C32H43N8O20P3S
Exact mass
984.1527
Mol weight
984.7117
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01100  Metabolic pathways
map01130  Biosynthesis of antibiotics
Module
M00826  C-1027 benzoxazolinate moiety biosynthesis, chorismate => benzoxazolinyl-CoA
Other DBs
PubChem: 13620
ChEBI: 1373
NIKKAJI: J2.774.481H
LinkDB All DBs
KCF data Show

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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