KEGG   COMPOUND: C11442Help
Entry
C11442                      Compound                               

Name
Aromatized C-1027 chromophore
Formula
C43H44ClN3O13
Exact mass
845.2563
Mol weight
846.2748
Structure
Mol fileKCF fileDB search
Pathway
map01059  Biosynthesis of enediyne antibiotics
map01130  Biosynthesis of antibiotics
Other DBs
PubChem: 13614
ChEBI: 2840
PDB-CCD: ROM[PDBj]
NIKKAJI: J1.283.610D
KCF data Show

ATOM        60
            1   C1z C    23.7499  -20.5471
            2   C1a C    23.7533  -22.2245
            3   C1a C    19.6878  -20.4184
            4   N1c N    20.8911  -21.1101
            5   C1y C    22.0615  -20.3496
            6   C1y C    22.8558  -21.5988
            7   C1y C    24.4705  -20.9788
            8   C1y C    25.8931  -21.4082
            9   O2x O    24.7120  -20.0396
            10  C1a C    22.8632  -19.3357
            11  O1a O    22.8898  -22.9821
            12  O1a O    25.1639  -22.1792
            13  O2a O    26.9958  -20.5808
            14  C1z C    28.2241  -19.5860
            15  C8x C    31.4854  -20.9550
            16  C8x C    32.6559  -20.2774
            17  C8y C    32.6559  -18.9224
            18  C8x C    31.4854  -18.2449
            19  C8y C    30.3146  -20.2774
            20  C8y C    30.3187  -18.9195
            21  C2y C    29.0368  -18.4915
            22  C2x C    28.2351  -17.3770
            23  C2x C    26.9294  -17.8067
            24  C2x C    26.9234  -19.1726
            25  C8y C    30.2917  -23.4814
            26  C8y C    30.2917  -24.8013
            27  C8x C    31.4342  -25.4647
            28  C8y C    32.5626  -24.8013
            29  C8x C    32.5626  -23.4814
            30  C8y C    31.4342  -22.8181
            31  O2x O    28.9900  -22.6269
            32  X   Cl   29.1523  -25.4652
            33  C1y C    33.7098  -25.4637
            34  C1x C    34.9194  -24.5241
            35  C1y C    33.8098  -18.2518
            36  C1x C    34.9563  -19.0565
            37  O7a O    33.8098  -16.9957
            38  C8y C    29.1348  -12.9729
            39  C8y C    29.1348  -14.3137
            40  N4x N    30.2915  -14.9772
            41  O2x O    30.2915  -12.3025
            42  C8y C    31.4480  -12.9729
            43  C8y C    31.4421  -14.3137
            44  C8y C    32.5858  -14.9824
            45  C8x C    33.7496  -14.3240
            46  C8y C    33.7557  -12.9832
            47  C8x C    32.5976  -12.3077
            48  C2a C    27.9674  -12.3018
            49  O5x O    27.9674  -14.9779
            50  O2a O    34.9120  -12.3110
            51  C1a C    36.0699  -12.9864
            52  C7a C    32.6498  -16.3161
            53  O6a O    31.4933  -16.9815
            54  C1y C    29.0229  -20.6894
            55  O7x O    34.9548  -20.3691
            56  C7x C    34.9150  -23.2077
            57  N1a N    33.7462  -26.8047
            58  O6a O    36.2975  -23.2737
            59  O1a O    31.4361  -21.8229
            60  C1a C    20.8553  -22.4929
BOND        67
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     1   9 1
            5     8   9 1
            6     1   2 1
            7     1  10 1
            8     5   4 1
            9     1   5 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    5   6 1
            14   14  13 1 #Down
            15   25  26 2
            16   26  27 1
            17   27  28 2
            18   28  29 1
            19   29  30 2
            20   30  25 1
            21   25  31 1
            22   26  32 1
            23   28  33 1
            24   33  34 1
            25   34  56 1
            26   17  35 1
            27   19  15 1
            28   35  36 1
            29   15  16 2
            30   35  37 1 #Up
            31   16  17 1
            32   17  18 2
            33   18  20 1
            34   38  39 1
            35   39  40 1
            36   40  43 1
            37   42  41 1
            38   41  38 1
            39   19  20 2
            40   20  21 1
            41   14  54 1
            42   54  19 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  42 1
            49   38  48 2
            50   39  49 2
            51   46  50 1
            52   14  21 1
            53   50  51 1
            54   21  22 2
            55   44  52 1
            56   22  23 1
            57   52  53 2
            58   52  37 1
            59   23  24 2
            60   24  14 1
            61   36  55 1
            62   55  56 1
            63   54  31 1 #Up
            64   33  57 1 #Down
            65   56  58 2
            66   30  59 1
            67    4  60 1

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