data_JDJ
#

_chem_comp.id                                   JDJ
_chem_comp.name                                 "23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H54 O9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Anapoe-X-114
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-04
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       558.744
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JDJ
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6MCW
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
JDJ  CAA  C1   C  0  1  N  N  N  51.956  27.403   4.413   10.446   3.672   1.021  CAA  JDJ   1  
JDJ  CBI  C2   C  0  1  N  N  N  50.611  26.826   3.978   11.414   2.506   0.816  CBI  JDJ   2  
JDJ  CAB  C3   C  0  1  N  N  N  49.861  27.840   3.116   12.250   2.752  -0.442  CAB  JDJ   3  
JDJ  CAC  C4   C  0  1  N  N  N  50.790  25.513   3.218   12.339   2.391   2.029  CAC  JDJ   4  
JDJ  CAY  C5   C  0  1  N  N  N  49.711  26.619   5.197   10.621   1.207   0.654  CAY  JDJ   5  
JDJ  CBJ  C6   C  0  1  N  N  N  49.520  25.179   5.683    9.807   1.265  -0.640  CBJ  JDJ   6  
JDJ  CAD  C7   C  0  1  N  N  N  50.796  24.610   6.308    9.288   2.688  -0.853  CAD  JDJ   7  
JDJ  CAE  C8   C  0  1  N  N  N  49.035  24.258   4.561   10.694   0.862  -1.819  CAE  JDJ   8  
JDJ  CBH  C9   C  0  1  Y  N  N  48.504  25.312   6.623    8.640   0.315  -0.541  CBH  JDJ   9  
JDJ  CAJ  C10  C  0  1  Y  N  N  48.536  24.695   7.868    7.757   0.195  -1.599  CAJ  JDJ  10  
JDJ  CAH  C11  C  0  1  Y  N  N  47.540  24.974   8.799    6.688  -0.675  -1.511  CAH  JDJ  11  
JDJ  CAI  C12  C  0  1  Y  N  N  47.581  26.325   6.386    8.458  -0.438   0.603  CAI  JDJ  12  
JDJ  CAG  C13  C  0  1  Y  N  N  46.580  26.596   7.308    7.391  -1.310   0.696  CAG  JDJ  13  
JDJ  CBG  C14  C  0  1  Y  N  N  46.564  25.928   8.526    6.500  -1.428  -0.361  CBG  JDJ  14  
JDJ  OBF  O1   O  0  1  N  N  N  45.552  26.193   9.397    5.449  -2.285  -0.273  OBF  JDJ  15  
JDJ  CAX  C15  C  0  1  N  N  N  45.751  25.636  10.700    4.572  -2.354  -1.400  CAX  JDJ  16  
JDJ  CAW  C16  C  0  1  N  N  N  44.913  26.411  11.720    3.458  -3.364  -1.117  CAW  JDJ  17  
JDJ  OBE  O2   O  0  1  N  N  N  44.919  25.728  12.977    2.649  -2.892  -0.038  OBE  JDJ  18  
JDJ  CAV  C17  C  0  1  N  N  N  43.588  25.424  13.404    1.573  -3.766   0.308  CAV  JDJ  19  
JDJ  CAU  C18  C  0  1  N  N  N  42.963  26.667  14.042    0.779  -3.163   1.469  CAU  JDJ  20  
JDJ  OBD  O3   O  0  1  N  N  N  41.585  26.431  14.351    0.158  -1.950   1.042  OBD  JDJ  21  
JDJ  CAT  C19  C  0  1  N  N  N  41.079  27.552  15.081   -0.613  -1.303   2.056  CAT  JDJ  22  
JDJ  CAS  C20  C  0  1  N  N  N  39.577  27.714  14.833   -1.228  -0.021   1.490  CAS  JDJ  23  
JDJ  OBC  O4   O  0  1  N  N  N  38.841  27.029  15.851   -2.162  -0.356   0.462  OBC  JDJ  24  
JDJ  CAR  C21  C  0  1  N  N  N  37.745  27.821  16.317   -2.797   0.776  -0.137  CAR  JDJ  25  
JDJ  CAQ  C22  C  0  1  N  N  N  36.574  26.903  16.679   -3.771   0.302  -1.218  CAQ  JDJ  26  
JDJ  OBB  O5   O  0  1  N  N  N  35.577  27.646  17.388   -4.826  -0.448  -0.613  OBB  JDJ  27  
JDJ  CAP  C23  C  0  1  N  N  N  34.387  26.868  17.542   -5.795  -0.940  -1.540  CAP  JDJ  28  
JDJ  CAO  C24  C  0  1  N  N  N  33.174  27.716  17.151   -6.872  -1.723  -0.786  CAO  JDJ  29  
JDJ  OBA  O6   O  0  1  N  N  N  33.131  28.901  17.952   -7.589  -0.837   0.076  OBA  JDJ  30  
JDJ  CAN  C25  C  0  1  N  N  N  32.120  29.795  17.477   -8.623  -1.472   0.831  CAN  JDJ  31  
JDJ  CAM  C26  C  0  1  N  N  N  32.213  29.903  15.953   -9.320  -0.434   1.714  CAM  JDJ  32  
JDJ  OAZ  O7   O  0  1  N  N  N  31.126  30.687  15.452   -9.987   0.523   0.889  OAZ  JDJ  33  
JDJ  CAL  C27  C  0  1  N  N  N  31.021  30.503  14.038  -10.673   1.542   1.618  CAL  JDJ  34  
JDJ  CAK  C28  C  0  1  N  N  N  29.610  30.025  13.687  -11.347   2.505   0.639  CAK  JDJ  35  
JDJ  OAF  O8   O  0  1  N  N  N  29.622  28.614  13.458  -12.363   1.811  -0.088  OAF  JDJ  36  
JDJ  H1   H1   H  0  1  N  N  N  52.488  26.666   5.033    9.543   3.313   1.515  H1   JDJ  37  
JDJ  H2   H2   H  0  1  N  N  N  52.559  27.638   3.523   10.920   4.433   1.640  H2   JDJ  38  
JDJ  H3   H3   H  0  1  N  N  N  51.790  28.321   4.996   10.184   4.102   0.054  H3   JDJ  39  
JDJ  H4   H4   H  0  1  N  N  N  49.740  28.779   3.676   13.140   3.325  -0.180  H4   JDJ  40  
JDJ  H5   H5   H  0  1  N  N  N  50.432  28.033   2.196   12.548   1.797  -0.873  H5   JDJ  41  
JDJ  H6   H6   H  0  1  N  N  N  48.871  27.438   2.855   11.659   3.310  -1.168  H6   JDJ  42  
JDJ  H7   H7   H  0  1  N  N  N  51.331  24.794   3.850   11.744   2.215   2.925  H7   JDJ  43  
JDJ  H8   H8   H  0  1  N  N  N  49.803  25.103   2.958   13.029   1.560   1.882  H8   JDJ  44  
JDJ  H9   H9   H  0  1  N  N  N  51.365  25.697   2.298   12.904   3.316   2.144  H9   JDJ  45  
JDJ  H10  H10  H  0  1  N  N  N  50.141  27.196   6.029   11.310   0.363   0.613  H10  JDJ  46  
JDJ  H11  H11  H  0  1  N  N  N  48.717  27.020   4.948    9.948   1.085   1.503  H11  JDJ  47  
JDJ  H12  H12  H  0  1  N  N  N  51.139  25.276   7.113   10.101   3.321  -1.211  H12  JDJ  48  
JDJ  H13  H13  H  0  1  N  N  N  50.588  23.612   6.722    8.486   2.676  -1.590  H13  JDJ  49  
JDJ  H14  H14  H  0  1  N  N  N  51.578  24.532   5.538    8.910   3.083   0.090  H14  JDJ  50  
JDJ  H15  H15  H  0  1  N  N  N  48.911  23.237   4.952   11.379   0.075  -1.506  H15  JDJ  51  
JDJ  H16  H16  H  0  1  N  N  N  48.071  24.623   4.178   10.070   0.498  -2.635  H16  JDJ  52  
JDJ  H17  H17  H  0  1  N  N  N  49.774  24.252   3.747   11.264   1.728  -2.156  H17  JDJ  53  
JDJ  H18  H18  H  0  1  N  N  N  49.329  24.003   8.111    7.904   0.782  -2.493  H18  JDJ  54  
JDJ  H19  H19  H  0  1  N  N  N  47.524  24.446   9.741    5.998  -0.768  -2.337  H19  JDJ  55  
JDJ  H20  H20  H  0  1  N  N  N  47.644  26.905   5.477    9.152  -0.346   1.426  H20  JDJ  56  
JDJ  H21  H21  H  0  1  N  N  N  45.816  27.324   7.079    7.249  -1.899   1.590  H21  JDJ  57  
JDJ  H22  H22  H  0  1  N  N  N  45.442  24.580  10.698    4.135  -1.372  -1.581  H22  JDJ  58  
JDJ  H23  H23  H  0  1  N  N  N  46.815  25.707  10.970    5.134  -2.670  -2.279  H23  JDJ  59  
JDJ  H24  H24  H  0  1  N  N  N  45.337  27.418  11.850    2.841  -3.483  -2.008  H24  JDJ  60  
JDJ  H25  H25  H  0  1  N  N  N  43.879  26.493  11.355    3.897  -4.325  -0.849  H25  JDJ  61  
JDJ  H26  H26  H  0  1  N  N  N  42.986  25.114  12.537    0.917  -3.894  -0.553  H26  JDJ  62  
JDJ  H27  H27  H  0  1  N  N  N  43.616  24.608  14.141    1.974  -4.735   0.606  H27  JDJ  63  
JDJ  H28  H28  H  0  1  N  N  N  43.505  26.911  14.968    0.014  -3.869   1.791  H28  JDJ  64  
JDJ  H29  H29  H  0  1  N  N  N  43.038  27.511  13.340    1.453  -2.954   2.300  H29  JDJ  65  
JDJ  H30  H30  H  0  1  N  N  N  41.254  27.394  16.155   -1.407  -1.970   2.391  H30  JDJ  66  
JDJ  H31  H31  H  0  1  N  N  N  41.601  28.463  14.754    0.032  -1.054   2.899  H31  JDJ  67  
JDJ  H32  H32  H  0  1  N  N  N  39.317  28.783  14.851   -1.741   0.518   2.286  H32  JDJ  68  
JDJ  H33  H33  H  0  1  N  N  N  39.321  27.291  13.850   -0.440   0.608   1.075  H33  JDJ  69  
JDJ  H34  H34  H  0  1  N  N  N  38.055  28.389  17.206   -3.343   1.332   0.626  H34  JDJ  70  
JDJ  H35  H35  H  0  1  N  N  N  37.434  28.519  15.526   -2.042   1.421  -0.586  H35  JDJ  71  
JDJ  H36  H36  H  0  1  N  N  N  36.136  26.490  15.759   -4.189   1.166  -1.734  H36  JDJ  72  
JDJ  H37  H37  H  0  1  N  N  N  36.937  26.081  17.313   -3.241  -0.328  -1.933  H37  JDJ  73  
JDJ  H38  H38  H  0  1  N  N  N  34.290  26.549  18.590   -6.255  -0.102  -2.063  H38  JDJ  74  
JDJ  H39  H39  H  0  1  N  N  N  34.441  25.982  16.892   -5.308  -1.595  -2.262  H39  JDJ  75  
JDJ  H40  H40  H  0  1  N  N  N  33.251  27.995  16.090   -7.562  -2.172  -1.500  H40  JDJ  76  
JDJ  H41  H41  H  0  1  N  N  N  32.255  27.134  17.311   -6.402  -2.507  -0.192  H41  JDJ  77  
JDJ  H42  H42  H  0  1  N  N  N  32.268  30.789  17.925   -9.349  -1.916   0.151  H42  JDJ  78  
JDJ  H43  H43  H  0  1  N  N  N  31.128  29.410  17.758   -8.189  -2.250   1.459  H43  JDJ  79  
JDJ  H44  H44  H  0  1  N  N  N  32.169  28.896  15.513  -10.048  -0.932   2.354  H44  JDJ  80  
JDJ  H45  H45  H  0  1  N  N  N  33.165  30.382  15.679   -8.579   0.073   2.332  H45  JDJ  81  
JDJ  H46  H46  H  0  1  N  N  N  31.754  29.751  13.711  -11.430   1.085   2.257  H46  JDJ  82  
JDJ  H47  H47  H  0  1  N  N  N  31.222  31.457  13.529   -9.961   2.090   2.235  H47  JDJ  83  
JDJ  H48  H48  H  0  1  N  N  N  29.265  30.540  12.778  -11.795   3.330   1.191  H48  JDJ  84  
JDJ  H49  H49  H  0  1  N  N  N  28.929  30.254  14.519  -10.604   2.894  -0.057  H49  JDJ  85  
JDJ  C1   C29  C  0  1  N  N  N       ?       ?       ?  -13.058   2.624  -1.036  C1   JDJ  86  
JDJ  C2   C30  C  0  1  N  N  N       ?       ?       ?  -14.116   1.783  -1.752  C2   JDJ  87  
JDJ  O1   O9   O  0  1  N  N  N       ?       ?       ?  -15.108   1.365  -0.812  O1   JDJ  88  
JDJ  H50  H50  H  0  1  N  N  N       ?       ?       ?  -13.542   3.453  -0.518  H50  JDJ  89  
JDJ  H51  H51  H  0  1  N  N  N       ?       ?       ?  -12.350   3.016  -1.766  H51  JDJ  90  
JDJ  H52  H52  H  0  1  N  N  N       ?       ?       ?  -14.585   2.378  -2.535  H52  JDJ  91  
JDJ  H53  H53  H  0  1  N  N  N       ?       ?       ?  -13.644   0.906  -2.195  H53  JDJ  92  
JDJ  H54  H54  H  0  1  N  N  N       ?       ?       ?  -15.813   0.826  -1.197  H54  JDJ  93  
#   #
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
JDJ  CAB  CBI  SING  N  N   1  
JDJ  CAC  CBI  SING  N  N   2  
JDJ  CBI  CAA  SING  N  N   3  
JDJ  CBI  CAY  SING  N  N   4  
JDJ  CAE  CBJ  SING  N  N   5  
JDJ  CAY  CBJ  SING  N  N   6  
JDJ  CBJ  CAD  SING  N  N   7  
JDJ  CBJ  CBH  SING  N  N   8  
JDJ  CAI  CBH  DOUB  Y  N   9  
JDJ  CAI  CAG  SING  Y  N  10  
JDJ  CBH  CAJ  SING  Y  N  11  
JDJ  CAG  CBG  DOUB  Y  N  12  
JDJ  CAJ  CAH  DOUB  Y  N  13  
JDJ  CBG  CAH  SING  Y  N  14  
JDJ  CBG  OBF  SING  N  N  15  
JDJ  OBF  CAX  SING  N  N  16  
JDJ  CAX  CAW  SING  N  N  17  
JDJ  CAW  OBE  SING  N  N  18  
JDJ  OBE  CAV  SING  N  N  19  
JDJ  CAV  CAU  SING  N  N  20  
JDJ  OAF  CAK  SING  N  N  21  
JDJ  CAK  CAL  SING  N  N  22  
JDJ  CAL  OAZ  SING  N  N  23  
JDJ  CAU  OBD  SING  N  N  24  
JDJ  OBD  CAT  SING  N  N  25  
JDJ  CAS  CAT  SING  N  N  26  
JDJ  CAS  OBC  SING  N  N  27  
JDJ  OAZ  CAM  SING  N  N  28  
JDJ  OBC  CAR  SING  N  N  29  
JDJ  CAM  CAN  SING  N  N  30  
JDJ  CAR  CAQ  SING  N  N  31  
JDJ  CAQ  OBB  SING  N  N  32  
JDJ  CAO  CAP  SING  N  N  33  
JDJ  CAO  OBA  SING  N  N  34  
JDJ  OBB  CAP  SING  N  N  35  
JDJ  CAN  OBA  SING  N  N  36  
JDJ  CAA  H1   SING  N  N  37  
JDJ  CAA  H2   SING  N  N  38  
JDJ  CAA  H3   SING  N  N  39  
JDJ  CAB  H4   SING  N  N  40  
JDJ  CAB  H5   SING  N  N  41  
JDJ  CAB  H6   SING  N  N  42  
JDJ  CAC  H7   SING  N  N  43  
JDJ  CAC  H8   SING  N  N  44  
JDJ  CAC  H9   SING  N  N  45  
JDJ  CAY  H10  SING  N  N  46  
JDJ  CAY  H11  SING  N  N  47  
JDJ  CAD  H12  SING  N  N  48  
JDJ  CAD  H13  SING  N  N  49  
JDJ  CAD  H14  SING  N  N  50  
JDJ  CAE  H15  SING  N  N  51  
JDJ  CAE  H16  SING  N  N  52  
JDJ  CAE  H17  SING  N  N  53  
JDJ  CAJ  H18  SING  N  N  54  
JDJ  CAH  H19  SING  N  N  55  
JDJ  CAI  H20  SING  N  N  56  
JDJ  CAG  H21  SING  N  N  57  
JDJ  CAX  H22  SING  N  N  58  
JDJ  CAX  H23  SING  N  N  59  
JDJ  CAW  H24  SING  N  N  60  
JDJ  CAW  H25  SING  N  N  61  
JDJ  CAV  H26  SING  N  N  62  
JDJ  CAV  H27  SING  N  N  63  
JDJ  CAU  H28  SING  N  N  64  
JDJ  CAU  H29  SING  N  N  65  
JDJ  CAT  H30  SING  N  N  66  
JDJ  CAT  H31  SING  N  N  67  
JDJ  CAS  H32  SING  N  N  68  
JDJ  CAS  H33  SING  N  N  69  
JDJ  CAR  H34  SING  N  N  70  
JDJ  CAR  H35  SING  N  N  71  
JDJ  CAQ  H36  SING  N  N  72  
JDJ  CAQ  H37  SING  N  N  73  
JDJ  CAP  H38  SING  N  N  74  
JDJ  CAP  H39  SING  N  N  75  
JDJ  CAO  H40  SING  N  N  76  
JDJ  CAO  H41  SING  N  N  77  
JDJ  CAN  H42  SING  N  N  78  
JDJ  CAN  H43  SING  N  N  79  
JDJ  CAM  H44  SING  N  N  80  
JDJ  CAM  H45  SING  N  N  81  
JDJ  CAL  H46  SING  N  N  82  
JDJ  CAL  H47  SING  N  N  83  
JDJ  CAK  H48  SING  N  N  84  
JDJ  CAK  H49  SING  N  N  85  
JDJ  OAF  C1   SING  N  N  86  
JDJ  C1   C2   SING  N  N  87  
JDJ  C2   O1   SING  N  N  88  
JDJ  C1   H50  SING  N  N  89  
JDJ  C1   H51  SING  N  N  90  
JDJ  C2   H52  SING  N  N  91  
JDJ  C2   H53  SING  N  N  92  
JDJ  O1   H54  SING  N  N  93  
#   #
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
JDJ  SMILES            ACDLabs               12.01  "CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO)C)(C)C"  
JDJ  InChI             InChI                 1.03   "InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3"  
JDJ  InChIKey          InChI                 1.03   OJLRAIOADFIRJN-UHFFFAOYSA-N  
JDJ  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1"  
JDJ  SMILES            CACTVS                3.385  "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1"  
JDJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO"  
JDJ  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO"  
#   #
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
JDJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol"  
JDJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JDJ  "Create component"  2018-09-04  RCSB  
JDJ  "Initial release"   2019-07-10  RCSB  
JDJ  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     JDJ
_pdbx_chem_comp_synonyms.name        Anapoe-X-114
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
