KEGG   COMPOUND: C21760
Entry
C21760                      Compound                               

Name
Isonicotinoyl-NADP adduct;
INH-NADP adduct
Formula
C27H33N8O18P3
Exact mass
850.1126
Mol weight
850.515
Structure
Reaction
Pathway
map00983  Drug metabolism - other enzymes
Other DBs
PubChem: 354264354
PDB-CCD: 1DG[PDBj]
LinkDB
KCF data

ATOM        56
            1   C1y C    27.9836  -17.2558
            2   N4y N    28.3173  -15.0495
            3   C1y C    27.5857  -18.4846
            4   O2x O    26.8894  -16.4656
            5   C8y C    27.0591  -14.6516
            6   C8x C    29.0779  -13.9784
            7   C1y C    26.2457  -18.4846
            8   O2b O    28.3641  -19.5497
            9   C1y C    25.8243  -17.2322
            10  C8y C    27.0531  -13.3291
            11  N5x N    25.9062  -15.3244
            12  N5x N    28.2997  -12.9251
            13  O1a O    25.4848  -19.5672
            14  P1b P    28.3582  -21.2296
            15  C1b C    24.5838  -16.7762
            16  C8y C    25.8887  -12.6676
            17  C8x C    24.7474  -14.6807
            18  O1c O    28.3699  -22.8039
            19  O1c O    29.7100  -21.2356
            20  O1c O    27.0414  -21.2296
            21  O2b O    23.5127  -16.7992
            22  N5x N    24.7474  -13.3408
            23  N1a N    25.8829  -11.3452
            24  P1b P    22.0849  -16.7934
            25  O2c O    20.3116  -16.7934
            26  O1c O    22.0849  -18.3266
            27  O1c O    22.0907  -15.3069
            28  P1b P    18.6615  -16.7934
            29  O2b O    17.2335  -16.7992
            30  O1c O    18.6674  -18.2623
            31  O1c O    18.6615  -15.3069
            32  C1b C    15.8640  -16.7875
            33  C1y C    14.6295  -17.2146
            34  O2x O    13.5293  -16.4832
            35  C1y C    14.2841  -18.5665
            36  C1y C    12.4700  -17.3084
            37  C1y C    12.9148  -18.5899
            38  O1a O    15.0624  -19.5262
            39  N1y N    11.2697  -16.4209
            40  O1a O    12.1775  -19.6257
            41  C2x C    12.4812  -15.7187
            42  C2x C    10.0525  -15.7187
            43  C2y C    12.4812  -14.3202
            44  C2x C    10.0525  -14.3202
            45  C1y C    11.2697  -13.6237
            46  C5a C    13.6925  -13.6237
            47  N1a N    14.9039  -14.3260
            48  O5a O    13.6925  -12.2194
            49  C5a C    11.2712  -12.2542
            50  O5a O    12.4868  -11.5541
            51  C8y C    10.0610  -11.5537
            52  C8x C    10.0625  -10.1536
            53  C8x C     8.8504   -9.4519
            54  N5x N     7.6368  -10.1509
            55  C8x C     7.6352  -11.5510
            56  C8x C     8.8473  -12.2526
BOND        61
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   37  40 1 #Up
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   46  47 1
            47   46  48 2
            48    7   9 1
            49   10  12 1
            50   17  22 1
            51   36  37 1
            52   44  45 1
            53   45  49 1
            54   49  50 2
            55   49  51 1
            56   51  52 2
            57   52  53 1
            58   53  54 2
            59   54  55 1
            60   55  56 2
            61   51  56 1

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