data_4KX
#

_chem_comp.id                                   4KX
_chem_comp.name                                 "1,5 Dienoyl-CoA"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H42 N7 O17 P3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Cyclohex-1,5-diene-1-carbonyl-CoA"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-04-01
_chem_comp.pdbx_modified_date                   2021-03-13
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       873.656
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4KX
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4Z3W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
4KX  N1A   N1   N  0  1  Y  N  N  64.941  55.002   -9.339    6.912  -7.576   1.190  N1A   4KX   1  
4KX  O1A   O1   O  0  1  N  N  N  58.922  48.487   -8.923    4.139   1.968  -2.818  O1A   4KX   2  
4KX  P1A   P1   P  0  1  N  N  N  57.780  49.499   -8.949    4.462   2.499  -1.333  P1A   4KX   3  
4KX  C1B   C1   C  0  1  N  N  N  52.109  41.914    1.047  -13.563  -1.721  -0.869  C1B   4KX   4  
4KX  C1D   C2   C  0  1  N  N  R  60.465  53.106  -11.034    7.056  -2.431   0.487  C1D   4KX   5  
4KX  S1P   S1   S  0  1  N  N  N  52.645  41.069   -0.402  -12.546  -1.408   0.535  S1P   4KX   6  
4KX  C2A   C3   C  0  1  Y  N  N  64.154  55.357  -10.359    7.410  -6.647   1.986  C2A   4KX   7  
4KX  O2A   O2   O  0  1  N  N  N  56.628  49.039   -9.770    5.295   3.720  -1.415  O2A   4KX   8  
4KX  P2A   P2   P  0  1  N  N  N  56.218  50.610   -6.764    2.019   4.045  -0.676  P2A   4KX   9  
4KX  C2B   C4   C  0  1  N  N  N  50.702  41.670    1.415  -14.783  -2.543  -0.729  C2B   4KX  10  
4KX  C2D   C5   C  0  1  N  N  R  60.015  51.815  -11.711    8.505  -2.100   0.067  C2D   4KX  11  
4KX  O2D   O3   O  0  1  N  N  N  60.726  51.566  -12.918    9.417  -2.419   1.120  O2D   4KX  12  
4KX  C2P   C6   C  0  1  N  N  N  54.287  41.798   -0.704  -11.259  -0.391  -0.229  C2P   4KX  13  
4KX  N3A   N2   N  0  1  Y  N  N  63.021  54.790  -10.780    7.381  -5.366   1.683  N3A   4KX  14  
4KX  O3A   O4   O  0  1  N  N  N  57.302  49.660   -7.441    3.083   2.841  -0.574  O3A   4KX  15  
4KX  C3B   C7   C  0  1  N  N  N  49.848  40.802    0.663  -15.160  -3.099   0.589  C3B   4KX  16  
4KX  C3D   C8   C  0  1  N  N  S  58.553  52.156  -11.988    8.482  -0.577  -0.192  C3D   4KX  17  
4KX  O3D   O5   O  0  1  N  N  N  58.389  52.970  -13.168    9.379   0.095   0.695  O3D   4KX  18  
4KX  P3D   P3   P  0  1  N  N  N  57.433  52.629  -14.431   10.602   1.007   0.181  P3D   4KX  19  
4KX  C3P   C9   C  0  1  N  N  N  54.245  43.295   -0.949  -10.231   0.014   0.830  C3P   4KX  20  
4KX  C4A   C10  C  0  1  Y  N  N  62.702  53.738  -10.017    6.838  -4.952   0.543  C4A   4KX  21  
4KX  O4A   O6   O  0  1  N  N  N  55.325  51.240   -7.768    1.736   4.334  -2.099  O4A   4KX  22  
4KX  C4B   C11  C  0  1  N  N  N  48.591  40.626    1.022  -16.001  -4.121   0.654  C4B   4KX  23  
4KX  C4D   C12  C  0  1  N  N  R  58.145  52.936  -10.741    7.022  -0.168   0.102  C4D   4KX  24  
4KX  O4D   O7   O  0  1  N  N  N  59.359  53.568  -10.280    6.254  -1.376  -0.089  O4D   4KX  25  
4KX  N4P   N3   N  0  1  N  N  N  55.585  43.844   -1.115   -9.190   0.837   0.211  N4P   4KX  26  
4KX  O57   O8   O  0  1  N  N  N  52.856  42.628    1.682  -13.260  -1.262  -1.954  O57   4KX  27  
4KX  O5A   O9   O  0  1  N  N  N  56.998  51.607   -5.894    2.627   5.359   0.028  O5A   4KX  28  
4KX  C5B   C13  C  0  1  N  N  N  47.917  41.272    2.183  -16.572  -4.719  -0.604  C5B   4KX  29  
4KX  C5D   C14  C  0  1  N  N  N  57.554  52.106   -9.627    6.564   0.914  -0.877  C5D   4KX  30  
4KX  O5D   O10  O  0  1  N  N  N  58.353  50.928   -9.376    5.256   1.361  -0.516  O5D   4KX  31  
4KX  C5M   C15  C  0  1  Y  N  N  63.417  53.245   -8.940    6.294  -5.902  -0.339  C5M   4KX  32  
4KX  C5P   C16  C  0  1  N  N  N  56.267  43.744   -2.257   -8.173   1.311   0.958  C5P   4KX  33  
4KX  O5P   O11  O  0  1  N  N  N  55.813  43.175   -3.249   -8.120   1.056   2.142  O5P   4KX  34  
4KX  C6A   C17  C  0  1  Y  N  N  64.598  53.929   -8.594    6.349  -7.257   0.029  C6A   4KX  35  
4KX  N6A   N4   N  0  1  N  N  N  65.381  53.584   -7.570    5.830  -8.237  -0.799  N6A   4KX  36  
4KX  O6A   O12  O  0  1  N  N  N  55.370  49.632   -5.850    0.656   3.620   0.067  O6A   4KX  37  
4KX  C6B   C18  C  0  1  N  N  N  48.800  42.240    2.957  -16.804  -3.626  -1.646  C6B   4KX  38  
4KX  C6P   C19  C  0  1  N  N  N  57.650  44.355   -2.290   -7.101   2.157   0.321  C6P   4KX  39  
4KX  N7A   N5   N  0  1  Y  N  N  62.777  52.149   -8.377    5.813  -5.224  -1.409  N7A   4KX  40  
4KX  O7A   O13  O  0  1  N  N  N  56.051  53.129  -14.196   10.089   2.047  -0.738  O7A   4KX  41  
4KX  C7B   C20  C  0  1  N  N  N  50.220  42.313    2.487  -15.563  -2.786  -1.797  C7B   4KX  42  
4KX  C7P   C21  C  0  1  N  N  N  57.796  45.518   -1.344   -6.074   2.562   1.380  C7P   4KX  43  
4KX  C8A   C22  C  0  1  Y  N  N  61.700  52.014   -9.116    6.022  -3.950  -1.244  C8A   4KX  44  
4KX  O8A   O14  O  0  1  N  N  N  57.505  51.115  -14.620   11.316   1.708   1.442  O8A   4KX  45  
4KX  N8P   N6   N  0  1  N  N  N  56.765  46.522   -1.565   -5.032   3.385   0.761  N8P   4KX  46  
4KX  N9A   N7   N  0  1  Y  N  N  61.585  52.941  -10.116    6.652  -3.731  -0.055  N9A   4KX  47  
4KX  O9A   O15  O  0  1  N  N  N  58.105  53.276  -15.652   11.669   0.084  -0.596  O9A   4KX  48  
4KX  C9P   C23  C  0  1  N  N  N  56.947  47.557   -2.382   -4.015   3.859   1.508  C9P   4KX  49  
4KX  O9P   O16  O  0  1  N  N  N  57.952  47.695   -3.070   -4.011   3.683   2.708  O9P   4KX  50  
4KX  CAP   C24  C  0  1  N  N  R  55.837  48.595   -2.430   -2.883   4.607   0.852  CAP   4KX  51  
4KX  OAP   O17  O  0  1  N  N  N  54.965  48.464   -1.325   -3.239   4.922  -0.496  OAP   4KX  52  
4KX  CBP   C25  C  0  1  N  N  N  55.044  48.462   -3.754   -1.625   3.736   0.857  CBP   4KX  53  
4KX  CCP   C26  C  0  1  N  N  N  55.996  48.755   -4.911   -0.519   4.433   0.062  CCP   4KX  54  
4KX  CDP   C27  C  0  1  N  N  N  53.886  49.468   -3.787   -1.160   3.522   2.299  CDP   4KX  55  
4KX  CEP   C28  C  0  1  N  N  N  54.496  47.038   -3.905   -1.939   2.383   0.216  CEP   4KX  56  
4KX  H14   H1   H  0  1  N  N  N  58.687  47.730   -9.447    3.596   1.169  -2.841  H14   4KX  57  
4KX  H1D   H2   H  0  1  N  N  N  60.729  53.839  -11.811    6.963  -2.428   1.573  H1D   4KX  58  
4KX  H2A   H3   H  0  1  N  N  N  64.479  56.221  -10.920    7.859  -6.950   2.921  H2A   4KX  59  
4KX  H2D   H4   H  0  1  N  N  N  60.085  50.970  -11.010    8.771  -2.638  -0.843  H2D   4KX  60  
4KX  HO2D  H5   H  0  0  N  N  N  61.630  51.357  -12.716    9.426  -3.355   1.363  HO2D  4KX  61  
4KX  H2PA  H6   H  0  0  N  N  N  54.727  41.312   -1.587  -10.764  -0.961  -1.016  H2PA  4KX  62  
4KX  H2P   H7   H  0  1  N  N  N  54.921  41.606    0.174  -11.710   0.504  -0.659  H2P   4KX  63  
4KX  H3B   H8   H  0  1  N  N  N  50.235  40.288   -0.204  -14.750  -2.675   1.493  H3B   4KX  64  
4KX  H3D   H9   H  0  1  N  N  N  57.961  51.232  -12.060    8.738  -0.362  -1.230  H3D   4KX  65  
4KX  H3PA  H10  H  0  0  N  N  N  53.761  43.785   -0.091  -10.726   0.584   1.616  H3PA  4KX  66  
4KX  H3P   H11  H  0  1  N  N  N  53.662  43.492   -1.861   -9.781  -0.881   1.259  H3P   4KX  67  
4KX  H4B   H12  H  0  1  N  N  N  47.997  39.953    0.421  -16.279  -4.528   1.615  H4B   4KX  68  
4KX  H4D   H13  H  0  1  N  N  N  57.416  53.706  -11.033    6.926   0.184   1.130  H4D   4KX  69  
4KX  HN4P  H14  H  0  0  N  N  N  56.010  44.314   -0.342   -9.232   1.041  -0.737  HN4P  4KX  70  
4KX  H13   H15  H  0  1  N  N  N  56.774  52.494   -6.150    2.837   5.242   0.965  H13   4KX  71  
4KX  H5B   H16  H  0  1  N  N  N  47.043  41.825    1.810  -15.874  -5.456  -1.003  H5B   4KX  72  
4KX  H39   H17  H  0  1  N  N  N  47.584  40.482    2.872  -17.519  -5.207  -0.375  H39   4KX  73  
4KX  H5D   H18  H  0  1  N  N  N  57.511  52.713   -8.711    7.258   1.755  -0.840  H5D   4KX  74  
4KX  H5DA  H19  H  0  0  N  N  N  56.537  51.797   -9.910    6.543   0.505  -1.887  H5DA  4KX  75  
4KX  HN6A  H20  H  0  0  N  N  N  66.152  54.218   -7.511    5.874  -9.169  -0.534  HN6A  4KX  76  
4KX  HN6B  H21  H  0  0  N  N  N  64.854  53.620   -6.721    5.422  -7.992  -1.644  HN6B  4KX  77  
4KX  H6B   H22  H  0  1  N  N  N  48.360  43.245    2.873  -17.051  -4.085  -2.603  H6B   4KX  78  
4KX  H37   H23  H  0  1  N  N  N  48.805  41.929    4.012  -17.629  -2.990  -1.326  H37   4KX  79  
4KX  H6P   H24  H  0  1  N  N  N  58.382  43.582   -2.013   -6.607   1.587  -0.465  H6P   4KX  80  
4KX  H6PA  H25  H  0  0  N  N  N  57.855  44.705   -3.312   -7.552   3.052  -0.108  H6PA  4KX  81  
4KX  H7B   H26  H  0  1  N  N  N  50.904  42.928    3.053  -15.298  -2.381  -2.763  H7B   4KX  82  
4KX  H7PA  H27  H  0  0  N  N  N  57.719  45.149   -0.311   -6.568   3.132   2.167  H7PA  4KX  83  
4KX  H7P   H28  H  0  1  N  N  N  58.783  45.980   -1.496   -5.623   1.667   1.809  H7P   4KX  84  
4KX  H8A   H29  H  0  1  N  N  N  60.968  51.238   -8.949    5.739  -3.179  -1.945  H8A   4KX  85  
4KX  H19   H30  H  0  1  N  N  N  56.632  50.745  -14.553   12.064   2.274   1.206  H19   4KX  86  
4KX  HN8P  H31  H  0  0  N  N  N  55.891  46.431   -1.087   -5.074   3.589  -0.186  HN8P  4KX  87  
4KX  HO9A  H32  H  0  0  N  N  N  57.507  53.896  -16.052   12.048  -0.621  -0.054  HO9A  4KX  88  
4KX  HAP   H33  H  0  1  N  N  N  56.301  49.592   -2.416   -2.690   5.528   1.402  HAP   4KX  89  
4KX  HOAP  H34  H  0  0  N  N  N  55.460  48.547   -0.519   -3.425   4.148  -1.045  HOAP  4KX  90  
4KX  HCPA  H35  H  0  0  N  N  N  56.260  47.812   -5.413   -0.296   5.397   0.519  HCPA  4KX  91  
4KX  HCP   H36  H  0  1  N  N  N  56.908  49.230   -4.521   -0.851   4.586  -0.965  HCP   4KX  92  
4KX  HDP   H37  H  0  1  N  N  N  53.196  49.262   -2.955   -1.915   2.957   2.845  HDP   4KX  93  
4KX  HDPA  H38  H  0  0  N  N  N  54.284  50.489   -3.688   -0.221   2.968   2.299  HDPA  4KX  94  
4KX  HDPB  H39  H  0  0  N  N  N  53.347  49.375   -4.741   -1.011   4.489   2.780  HDPB  4KX  95  
4KX  HEPB  H40  H  0  0  N  N  N  53.809  46.819   -3.075   -2.271   2.536  -0.811  HEPB  4KX  96  
4KX  HEPA  H41  H  0  0  N  N  N  53.956  46.952   -4.860   -1.043   1.763   0.220  HEPA  4KX  97  
4KX  HEP   H42  H  0  1  N  N  N  55.330  46.321   -3.889   -2.727   1.887   0.783  HEP   4KX  98  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
4KX  O9A  P3D   SING  N  N    1  
4KX  O8A  P3D   SING  N  N    2  
4KX  P3D  O7A   DOUB  N  N    3  
4KX  P3D  O3D   SING  N  N    4  
4KX  O3D  C3D   SING  N  N    5  
4KX  O2D  C2D   SING  N  N    6  
4KX  C3D  C2D   SING  N  N    7  
4KX  C3D  C4D   SING  N  N    8  
4KX  C2D  C1D   SING  N  N    9  
4KX  C1D  O4D   SING  N  N   10  
4KX  C1D  N9A   SING  N  N   11  
4KX  N3A  C2A   DOUB  Y  N   12  
4KX  N3A  C4A   SING  Y  N   13  
4KX  C4D  O4D   SING  N  N   14  
4KX  C4D  C5D   SING  N  N   15  
4KX  C2A  N1A   SING  Y  N   16  
4KX  N9A  C4A   SING  Y  N   17  
4KX  N9A  C8A   SING  Y  N   18  
4KX  C4A  C5M   DOUB  Y  N   19  
4KX  O2A  P1A   DOUB  N  N   20  
4KX  C5D  O5D   SING  N  N   21  
4KX  O5D  P1A   SING  N  N   22  
4KX  N1A  C6A   DOUB  Y  N   23  
4KX  C8A  N7A   DOUB  Y  N   24  
4KX  P1A  O1A   SING  N  N   25  
4KX  P1A  O3A   SING  N  N   26  
4KX  C5M  C6A   SING  Y  N   27  
4KX  C5M  N7A   SING  Y  N   28  
4KX  C6A  N6A   SING  N  N   29  
4KX  O4A  P2A   DOUB  N  N   30  
4KX  O3A  P2A   SING  N  N   31  
4KX  P2A  O5A   SING  N  N   32  
4KX  P2A  O6A   SING  N  N   33  
4KX  O6A  CCP   SING  N  N   34  
4KX  CCP  CBP   SING  N  N   35  
4KX  CEP  CBP   SING  N  N   36  
4KX  CDP  CBP   SING  N  N   37  
4KX  CBP  CAP   SING  N  N   38  
4KX  O5P  C5P   DOUB  N  N   39  
4KX  O9P  C9P   DOUB  N  N   40  
4KX  CAP  C9P   SING  N  N   41  
4KX  CAP  OAP   SING  N  N   42  
4KX  C9P  N8P   SING  N  N   43  
4KX  C6P  C5P   SING  N  N   44  
4KX  C6P  C7P   SING  N  N   45  
4KX  C5P  N4P   SING  N  N   46  
4KX  N8P  C7P   SING  N  N   47  
4KX  N4P  C3P   SING  N  N   48  
4KX  C3P  C2P   SING  N  N   49  
4KX  C2P  S1P   SING  N  N   50  
4KX  S1P  C1B   SING  N  N   51  
4KX  C3B  C4B   DOUB  N  N   52  
4KX  C3B  C2B   SING  N  N   53  
4KX  C4B  C5B   SING  N  N   54  
4KX  C1B  C2B   SING  N  N   55  
4KX  C1B  O57   DOUB  N  N   56  
4KX  C2B  C7B   DOUB  N  N   57  
4KX  C5B  C6B   SING  N  N   58  
4KX  C7B  C6B   SING  N  N   59  
4KX  O1A  H14   SING  N  N   60  
4KX  C1D  H1D   SING  N  N   61  
4KX  C2A  H2A   SING  N  N   62  
4KX  C2D  H2D   SING  N  N   63  
4KX  O2D  HO2D  SING  N  N   64  
4KX  C2P  H2PA  SING  N  N   65  
4KX  C2P  H2P   SING  N  N   66  
4KX  C3B  H3B   SING  N  N   67  
4KX  C3D  H3D   SING  N  N   68  
4KX  C3P  H3PA  SING  N  N   69  
4KX  C3P  H3P   SING  N  N   70  
4KX  C4B  H4B   SING  N  N   71  
4KX  C4D  H4D   SING  N  N   72  
4KX  N4P  HN4P  SING  N  N   73  
4KX  O5A  H13   SING  N  N   74  
4KX  C5B  H5B   SING  N  N   75  
4KX  C5B  H39   SING  N  N   76  
4KX  C5D  H5D   SING  N  N   77  
4KX  C5D  H5DA  SING  N  N   78  
4KX  N6A  HN6A  SING  N  N   79  
4KX  N6A  HN6B  SING  N  N   80  
4KX  C6B  H6B   SING  N  N   81  
4KX  C6B  H37   SING  N  N   82  
4KX  C6P  H6P   SING  N  N   83  
4KX  C6P  H6PA  SING  N  N   84  
4KX  C7B  H7B   SING  N  N   85  
4KX  C7P  H7PA  SING  N  N   86  
4KX  C7P  H7P   SING  N  N   87  
4KX  C8A  H8A   SING  N  N   88  
4KX  O8A  H19   SING  N  N   89  
4KX  N8P  HN8P  SING  N  N   90  
4KX  O9A  HO9A  SING  N  N   91  
4KX  CAP  HAP   SING  N  N   92  
4KX  OAP  HOAP  SING  N  N   93  
4KX  CCP  HCPA  SING  N  N   94  
4KX  CCP  HCP   SING  N  N   95  
4KX  CDP  HDP   SING  N  N   96  
4KX  CDP  HDPA  SING  N  N   97  
4KX  CDP  HDPB  SING  N  N   98  
4KX  CEP  HEPB  SING  N  N   99  
4KX  CEP  HEPA  SING  N  N  100  
4KX  CEP  HEP   SING  N  N  101  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
4KX  SMILES            ACDLabs               12.01  "n1c(c4c(nc1)n(C2OC(C(C2O)OP(=O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N"  
4KX  InChI             InChI                 1.03   "InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1"  
4KX  InChIKey          InChI                 1.03   IHXBZDHPKCDGKN-TYHXJLICSA-N  
4KX  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4"  
4KX  SMILES            CACTVS                3.385  "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4"  
4KX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O"  
4KX  SMILES            "OpenEye OEToolkits"  1.9.2  "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
4KX  "SYSTEMATIC NAME"  ACDLabs               12.01  "S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohexa-1,5-diene-1-carbothioate (non-preferred name)"  
4KX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] cyclohexa-1,5-diene-1-carbothioate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
4KX  "Create component"  2015-04-01  EBI   
4KX  "Initial release"   2015-06-24  RCSB  
4KX  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     4KX
_pdbx_chem_comp_synonyms.name        "Cyclohex-1,5-diene-1-carbonyl-CoA"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
