KEGG   COMPOUND: C17166
Entry
C17166                      Compound                               
Name
Sceptrin
Formula
C22H24Br2N10O2
Exact mass
618.045
Mol weight
620.2998
Structure
Other DBs
CAS: 79638-16-7
PubChem: 96023607
ChEBI: 80954
NIKKAJI: J511.301F
LinkDB
KCF data

ATOM        36
            1   C1y C    23.6211  -13.4072
            2   C1y C    23.6211  -14.8045
            3   C1y C    25.0183  -14.8045
            4   C1y C    25.0183  -13.4072
            5   C1b C    22.6331  -15.7924
            6   C1b C    26.0063  -15.7924
            7   C8x C    26.4937  -11.0927
            8   C8y C    26.0488  -12.4172
            9   N4x N    27.1711  -13.2496
            10  C8y C    28.3095  -12.4396
            11  N5x N    27.8910  -11.1064
            12  N5x N    20.6169  -10.9620
            13  C8y C    20.1977  -12.2894
            14  N4x N    21.3155  -13.1277
            15  C8y C    22.4334  -12.2894
            16  C8x C    22.0142  -10.9620
            17  N1a N    29.6242  -12.8810
            18  N1a N    18.8673  -12.7165
            19  N1b N    22.6331  -17.1897
            20  N1b N    26.0063  -17.1897
            21  C5a C    21.4230  -17.8884
            22  C5a C    27.2047  -17.8816
            23  O5a O    28.4006  -17.1909
            24  C8y C    27.2048  -19.2756
            25  O5a O    20.2332  -17.2010
            26  C8y C    21.4230  -19.2754
            27  N4x N    26.0609  -20.1069
            28  C8x C    26.4982  -21.4517
            29  C8y C    27.9122  -21.4515
            30  C8x C    28.3490  -20.1065
            31  C8x C    20.3139  -20.0817
            32  C8y C    20.7380  -21.3858
            33  C8x C    22.1093  -21.3855
            34  N4x N    22.5327  -20.0811
            35  X   Br   19.9302  -22.4984
            36  X   Br   28.7265  -22.5714
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1 #Up
            6     3   6 1 #Down
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    7  11 1
            12    4   8 1 #Up
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   12  16 1
            18    1  15 1 #Down
            19   10  17 1
            20   13  18 1
            21    5  19 1
            22    6  20 1
            23   19  21 1
            24   20  22 1
            25   22  23 2
            26   22  24 1
            27   21  25 2
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   24  30 2
            34   26  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 1
            39   32  35 1
            40   29  36 1

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