KEGG   COMPOUND: C20137
Entry
C20137                      Compound                               

Name
N-Demethyl-desepoxyansamitocin P-3;
N-Demethyl-desepoxy-AP-3
Formula
C31H41ClN2O8
Exact mass
604.2551
Mol weight
605.1188
Structure
Reaction
Pathway
map01051  Biosynthesis of ansamycins
map01110  Biosynthesis of secondary metabolites
Other DBs
PubChem: 135626597
ChEBI: 138882
LinkDB
KCF data

ATOM        42
            1   C8y C    13.8181  -14.8586
            2   C8x C    13.8181  -16.2518
            3   C8y C    15.0025  -16.9484
            4   C8x C    16.2564  -16.2518
            5   C8y C    16.2564  -14.8586
            6   C8y C    15.0025  -14.1619
            7   C1y C    23.5017  -16.2518
            8   C1x C    22.2478  -16.9484
            9   C1z C    22.2478  -18.3417
            10  C1y C    21.0634  -19.0384
            11  C2x C    19.8095  -18.3417
            12  C2x C    18.6250  -19.0384
            13  C2x C    17.4408  -18.3417
            14  C2y C    16.1869  -19.0384
            15  O2a O    21.0634  -20.4318
            16  C1x C    15.0025  -18.3417
            17  C1a C    16.1869  -20.4318
            18  C1y C    23.5017  -14.8586
            19  N1x N    17.2317  -13.6742
            20  C5x C    18.6250  -13.6742
            21  C1x C    19.3218  -12.4202
            22  C1y C    20.7152  -12.4202
            23  C2y C    21.4118  -13.6045
            24  C2x C    22.8050  -13.6045
            25  O5x O    19.3218  -14.8586
            26  O7a O    21.4118  -11.2359
            27  C1a C    20.7152  -14.7888
            28  C1a C    24.8252  -14.5101
            29  O2a O    12.6087  -14.1668
            30  X   Cl   14.9854  -12.7686
            31  C1a C    19.8539  -21.1235
            32  C1a C    11.3713  -14.8874
            33  N1x N    23.4596  -19.0414
            34  C7x C    24.6716  -18.3417
            35  O7x O    24.6716  -16.9484
            36  O6a O    25.8995  -19.0510
            37  O1a O    22.2478  -19.7412
            38  C7a C    22.8198  -11.2471
            39  C1c C    23.5196  -10.0573
            40  O6a O    23.5200  -12.4824
            41  C1a C    24.9200  -10.0686
            42  C1a C    22.8391   -8.8567
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   10  15 1 #Down
            15   14  16 1
            16   16   3 1
            17   14  17 1
            18    7  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  18 1
            25   20  25 2
            26   22  26 1 #Down
            27   23  27 1
            28   18  28 1 #Down
            29    5  19 1
            30    1  29 1
            31    6  30 1
            32   15  31 1
            33   29  32 1
            34    9  33 1
            35   33  34 1
            36   34  35 1
            37    7  35 1
            38   34  36 2
            39    9  37 1 #Down
            40   26  38 1
            41   38  39 1
            42   38  40 2
            43   39  41 1
            44   39  42 1

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