KEGG   COMPOUND: C20721
Entry
C20721                      Compound                               
Name
Chloroorienticin B
Formula
C66H75Cl2N9O24
Exact mass
1447.4302
Mol weight
1449.2536
Structure
Reaction
Enzyme
Other DBs
CAS: 118373-81-2
PubChem: 254741190
KCF data

ATOM        101
            1   C8y C    19.7984  -18.7485
            2   C8y C    20.9178  -18.0491
            3   C8y C    18.6092  -18.0491
            4   O2a O    19.7984  -20.0778
            5   C8x C    20.9178  -16.7198
            6   O2x O    22.0371  -18.7485
            7   C8x C    18.6092  -16.7198
            8   O2x O    17.4199  -18.7485
            9   C1y C    18.6092  -21.8267
            10  C8y C    19.7285  -16.0202
            11  C8y C    23.2263  -18.0491
            12  C8y C    16.3006  -18.0491
            13  C1y C    18.6092  -23.1559
            14  O2x O    17.4199  -21.1271
            15  C1y C    19.7285  -13.8516
            16  C8y C    23.2263  -16.7198
            17  C8x C    24.4156  -18.6786
            18  C8y C    15.1113  -18.7485
            19  C8x C    16.3006  -16.7198
            20  C1y C    17.4898  -23.8554
            21  C1y C    16.3006  -21.8267
            22  C5x C    20.8478  -13.2220
            23  N1x N    18.5392  -13.2220
            24  C8x C    24.4156  -16.0202
            25  X   Cl   22.0371  -16.0202
            26  C8x C    25.5349  -18.0491
            27  C8x C    13.9920  -18.0491
            28  X   Cl   15.1113  -20.0778
            29  C8x C    15.1113  -16.0202
            30  C1y C    16.3006  -23.1559
            31  O1a O    17.4898  -25.1846
            32  N1x N    22.0371  -13.8516
            33  O5x O    20.8478  -11.8229
            34  C5x C    17.4199  -13.8516
            35  C8y C    25.5349  -16.7198
            36  C8y C    13.9920  -16.7198
            37  O1a O    15.1113  -23.8554
            38  C1y C    23.2263  -13.2220
            39  C1y C    16.2306  -13.2220
            40  O5x O    17.4199  -15.1808
            41  C1y C    26.6543  -16.0202
            42  C1y C    12.7328  -16.0202
            43  C8y C    23.2263  -11.8229
            44  C5x C    24.3457  -13.8516
            45  N1x N    15.1113  -13.8516
            46  C1y C    26.6543  -13.8516
            47  O2a O    27.8435  -16.7198
            48  C1y C    12.7328  -13.9216
            49  O1a O    11.5435  -16.7198
            50  C8x C    24.3457  -11.1932
            51  C8x C    22.0371  -11.1932
            52  N1x N    25.4650  -13.1520
            53  C5x C    13.9221  -13.2220
            54  C5x C    27.8435  -13.2220
            55  N1b N    11.5435  -13.2220
            56  C8y C    24.3457   -9.8641
            57  C8x C    22.0371   -9.8641
            58  O5x O    13.9221  -11.8928
            59  N1x N    27.8435  -11.8229
            60  O5x O    28.9627  -13.8516
            61  C5a C    10.4242  -13.8516
            62  C8y C    25.5349   -9.1645
            63  C8y C    23.1564   -9.1645
            64  C1y C    26.6543  -11.1932
            65  C1c C     9.2349  -13.2220
            66  O5a O    10.4242  -15.1808
            67  C8y C    26.6543   -9.8641
            68  C8y C    25.5349   -7.8353
            69  C6a C    28.8928   -9.9340
            70  C1b C     9.2349  -11.8928
            71  N1b N     8.1156  -13.8516
            72  C8x C    27.8435   -9.1645
            73  C8x C    26.6543   -7.2057
            74  O1a O    24.3457   -7.2057
            75  C8y C    27.8434   -7.8353
            76  O1a O    28.9627   -7.1358
            77  O5x O    24.3457  -15.2507
            78  O1a O    23.1564   -7.7653
            79  O6a O    30.0821  -10.6336
            80  O6a O    28.8928   -8.5349
            81  C1a C     8.1156  -15.3906
            82  C1c C     8.0457  -11.1932
            83  C1a C     6.8564  -11.8928
            84  C1a C     8.0457   -9.8641
            85  C1b C    16.2306  -11.0534
            86  C5a C    17.4199  -10.3538
            87  N1a N    18.6092  -10.9834
            88  O5a O    17.4199   -8.9546
            89  C1b C    15.1113  -21.1271
            90  O1a O    13.9221  -21.8267
            91  O1a O    19.7984  -23.7855
            92  C1y C    27.8435  -18.1190
            93  O2x O    26.6319  -18.8186
            94  C1y C    26.6319  -20.2177
            95  C1y C    27.8435  -20.9173
            96  C1z C    29.0552  -20.2177
            97  C1x C    29.0552  -18.8186
            98  C1a C    25.4370  -20.9077
            99  O1a O    27.8435  -22.3163
            100 N1a N    30.4542  -20.2177
            101 C1a C    29.4172  -21.5692
BOND        110
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   16  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 2
            27   18  28 1
            28   19  29 1
            29   20  30 1
            30   20  31 1 #Up
            31   22  32 1
            32   22  33 2
            33   23  34 1
            34   24  35 1
            35   27  36 1
            36   30  37 1 #Down
            37   32  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   38  43 1
            43   38  44 1 #Down
            44   39  45 1
            45   41  46 1
            46   41  47 1 #Down
            47   42  48 1
            48   42  49 1 #Up
            49   43  50 1
            50   43  51 2
            51   44  52 1
            52   45  53 1
            53   46  54 1
            54   48  55 1 #Up
            55   50  56 2
            56   51  57 1
            57   53  58 2
            58   54  59 1
            59   54  60 2
            60   55  61 1
            61   56  62 1
            62   56  63 1
            63   59  64 1
            64   61  65 1
            65   61  66 2
            66   62  67 2
            67   62  68 1
            68   64  69 1 #Down
            69   65  70 1
            70   65  71 1 #Down
            71   67  72 1
            72   68  73 2
            73   68  74 1
            74   72  75 2
            75   75  76 1
            76    7  10 2
            77   21  30 1
            78   26  35 2
            79   29  36 2
            80   46  52 1 #Down
            81   48  53 1
            82   57  63 2
            83   64  67 1
            84   73  75 1
            85   44  77 2
            86   63  78 1
            87   69  79 1
            88   69  80 2
            89   71  81 1
            90   70  82 1
            91   82  83 1
            92   82  84 1
            93   39  85 1 #Up
            94   85  86 1
            95   86  87 1
            96   86  88 2
            97   21  89 1 #Up
            98   89  90 1
            99   13  91 1 #Down
            100  92  47 1 #Up
            101  92  93 1
            102  93  94 1
            103  94  95 1
            104  95  96 1
            105  96  97 1
            106  92  97 1
            107  94  98 1 #Down
            108  95  99 1 #Up
            109  96 100 1 #Down
            110  96 101 1 #Up

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