KEGG   RPAIR: RP13148Help
Entry
RP13148                     RPair                                  

Name
C07645_C11583
Compound
C07645  
Aldophosphamide
C11583  
4-Glutathionyl cyclophosphamide
Type
main
RDM
2
1     N1a-N1x:*-C1y:P1a-P1a
2     C4a-C1y:O4a+*+*-*+N1x+S2a:C1b-C1x
RClass
Reaction
Enzyme
KCF data Show

ALIGN       14  #similarity=0.371429
            1     1:N1c  22:N1c
            2     2:P1a  21:P1a #M1
            3     3:C1b  27:C1b
            4     4:C1b  26:C1b
            5     5:O2b  24:O2x
            6     6:N1a  23:N1x #R1
            7     7:O3b  25:O3b
            8     8:C1b  31:C1b
            9     9:C1b  30:C1b
            10   10:C1b  29:C1x
            11   11:X    34:X
            12   12:X    33:X
            13   13:C1b  32:C1x #M2
            14   14:C4a  28:C1y #R2
            -    15:O4a     *   #D2
            -       *     7:S2a #D2
            -       *    23:N1x #D2
            -       *    28:C1y #D1
ENTRY1      
 COMPOUND  C07645
 ATOM      15
            1   N1c N    -0.0552    0.7414
            2   P1a P    -0.0517   -0.0862
            3   C1b C     0.6552    1.1552
            4   C1b C    -0.7690    1.1552
            5   O2b O    -0.7621   -0.5103
            6   N1a N     0.6759   -0.4862
            7   O3b O    -0.7690    0.3276
            8   C1b C     1.3690    0.7448
            9   C1b C    -1.4828    0.7414
            10  C1b C    -0.7483   -1.3345
            11  X   Cl    2.0828    1.1586
            12  X   Cl   -2.1931    1.1552
            13  C1b C    -0.0276   -1.7379
            14  C4a C     0.6793   -1.3138
            15  O4a O     1.4000   -1.7138
 BOND      14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
ENTRY2      
 COMPOUND  C11583
 ATOM      34
            1   C1c C    17.0156  -16.4733
            2   C5a C    17.7257  -16.8826
            3   N1b N    16.3089  -16.8826
            4   C1b C    17.0294  -15.5121
            5   O5a O    17.7257  -17.6974
            6   C5a C    15.6031  -16.4733
            7   S2a S    16.2462  -15.0574
            8   C1b C    14.8964  -16.8826
            9   O5a O    15.6031  -15.6591
            10  C1b C    14.1899  -16.4733
            11  C1c C    13.4798  -16.8826
            12  C6a C    12.7774  -16.4733
            13  N1a N    13.4798  -17.6974
            14  O6a O    12.0708  -16.8826
            15  O6a O    12.7808  -15.6591
            16  N1b N    18.4356  -16.4729
            17  C1b C    19.1414  -16.8823
            18  C6a C    19.8513  -16.4726
            19  O6a O    20.5613  -16.8819
            20  O6a O    19.8511  -15.6576
            21  P1a P    14.7816  -13.4328
            22  N1c N    14.7747  -12.6086
            23  N1x N    15.5057  -13.8362
            24  O2x O    14.0712  -13.8603
            25  O3b O    14.0643  -13.0190
            26  C1b C    15.4885  -12.1948
            27  C1b C    14.0643  -12.1948
            28  C1y C    15.5230  -14.6603
            29  C1x C    14.0850  -14.6914
            30  C1b C    16.2023  -12.6017
            31  C1b C    13.3505  -12.6086
            32  C1x C    14.8126  -15.0914
            33  X   Cl   16.9126  -12.1914
            34  X   Cl   12.6367  -12.1948
 BOND      34
            1    12  15 2
            2     2  16 1
            3    16  17 1
            4    17  18 1
            5    18  19 2
            6    18  20 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    2   5 2
            11    3   6 1
            12    4   7 1
            13    6   8 1
            14    6   9 2
            15    8  10 1
            16   10  11 1
            17   11  12 1
            18   11  13 1
            19   12  14 1
            20   21  22 1
            21   21  23 1
            22   21  24 1
            23   21  25 2
            24   22  26 1
            25   22  27 1
            26   23  28 1
            27   24  29 1
            28   26  30 1
            29   27  31 1
            30   28  32 1
            31   30  33 1
            32   31  34 1
            33   29  32 1
            34   28   7 1

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