data_O5J
#

_chem_comp.id                                   O5J
_chem_comp.name                                 "3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H20 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-11
_chem_comp.pdbx_modified_date                   2020-03-06
_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                       400.427
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O5J
_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       6P9P
_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
O5J  C2   C1   C  0  1  N  N  N  29.709  12.993   -1.171  -1.037  -0.396  -0.419  C2   O5J   1  
O5J  C3   C2   C  0  1  N  N  N  27.605  11.927   -1.000  -0.711  -0.572   1.772  C3   O5J   2  
O5J  C11  C3   C  0  1  Y  N  N  30.013  13.069    1.312  -3.399  -1.111  -0.124  C11  O5J   3  
O5J  C12  C4   C  0  1  Y  N  N  27.793  12.440   -5.505   3.528   0.212   0.093  C12  O5J   4  
O5J  C14  C5   C  0  1  Y  N  N  27.849  11.445   -6.483   4.291   1.386   0.075  C14  O5J   5  
O5J  C15  C6   C  0  1  Y  N  N  27.355  13.724   -5.829   4.155  -1.027  -0.091  C15  O5J   6  
O5J  C16  C7   C  0  1  Y  N  N  27.042  13.013   -8.119   6.262   0.086  -0.316  C16  O5J   7  
O5J  C17  C8   C  0  1  Y  N  N  27.474  11.729   -7.793   5.645   1.319  -0.128  C17  O5J   8  
O5J  C18  C9   C  0  1  Y  N  N  26.984  14.018   -7.127   5.510  -1.084  -0.294  C18  O5J   9  
O5J  C20  C10  C  0  1  Y  N  N  31.232  10.406    1.176  -3.201   2.127   1.019  C20  O5J  10  
O5J  C21  C11  C  0  1  Y  N  N  30.983  10.383   -1.226  -2.853   1.747  -1.319  C21  O5J  11  
O5J  C22  C12  C  0  1  Y  N  N  31.011  14.045    1.165  -3.625  -1.369  -1.463  C22  O5J  12  
O5J  C23  C13  C  0  1  Y  N  N  29.275  13.026    2.498  -4.131  -1.775   0.842  C23  O5J  13  
O5J  C24  C14  C  0  1  N  N  N  25.989  14.735   -9.515   8.171  -1.273  -0.702  C24  O5J  14  
O5J  C25  C15  C  0  1  Y  N  N  31.788   9.250   -1.300  -3.279   3.033  -1.592  C25  O5J  15  
O5J  C26  C16  C  0  1  Y  N  N  31.253  14.975    2.184  -4.584  -2.292  -1.836  C26  O5J  16  
O5J  C27  C17  C  0  1  Y  N  N  29.523  13.961    3.512  -5.090  -2.699   0.469  C27  O5J  17  
O5J  C28  C18  C  0  1  Y  N  N  32.039   9.271    1.091  -3.621   3.416   0.746  C28  O5J  18  
O5J  C29  C19  C  0  1  Y  N  N  32.311   8.691   -0.144  -3.660   3.869  -0.559  C29  O5J  19  
O5J  C30  C20  C  0  1  Y  N  N  30.505  14.935    3.357  -5.316  -2.957  -0.870  C30  O5J  20  
O5J  C10  C21  C  0  1  Y  N  N  30.690  10.958    0.012  -2.814   1.294  -0.014  C10  O5J  21  
O5J  C4   C22  C  0  1  N  N  N  29.733  12.135    0.132  -2.349  -0.109   0.283  C4   O5J  22  
O5J  C6   C23  C  0  1  N  N  N  28.046  13.279   -3.111   1.259  -0.987   0.329  C6   O5J  23  
O5J  C7   C24  C  0  1  N  N  N  28.210  12.157   -4.125   2.077   0.278   0.310  C7   O5J  24  
O5J  N1   N1   N  0  1  N  N  N  28.452  12.768   -1.798  -0.149  -0.655   0.561  N1   O5J  25  
O5J  N5   N2   N  0  1  N  N  N  28.351  11.565    0.137  -2.017  -0.253   1.711  N5   O5J  26  
O5J  O13  O1   O  0  1  N  N  N  28.657  11.084   -3.768   1.537   1.352   0.475  O13  O5J  27  
O5J  O19  O2   O  0  1  N  N  N  26.631  13.398   -9.424   7.602   0.025  -0.516  O19  O5J  28  
O5J  O8   O3   O  0  1  N  N  N  30.572  13.719   -1.628  -0.831  -0.398  -1.613  O8   O5J  29  
O5J  O9   O4   O  0  1  N  N  N  26.454  11.586   -1.291  -0.111  -0.765   2.811  O9   O5J  30  
O5J  H34  H1   H  0  1  N  N  N  28.184  10.452   -6.222   3.812   2.344   0.220  H34  O5J  31  
O5J  H35  H2   H  0  1  N  N  N  27.306  14.487   -5.066   3.572  -1.936  -0.074  H35  O5J  32  
O5J  H36  H3   H  0  1  N  N  N  27.518  10.960   -8.551   6.233   2.224  -0.146  H36  O5J  33  
O5J  H37  H4   H  0  1  N  N  N  26.651  15.013   -7.383   5.994  -2.038  -0.440  H37  O5J  34  
O5J  H38  H5   H  0  1  N  N  N  31.027  10.856    2.136  -3.170   1.773   2.039  H38  O5J  35  
O5J  H39  H6   H  0  1  N  N  N  30.583  10.819   -2.130  -2.551   1.095  -2.126  H39  O5J  36  
O5J  H40  H7   H  0  1  N  N  N  31.597  14.079    0.259  -3.053  -0.849  -2.217  H40  O5J  37  
O5J  H41  H8   H  0  1  N  N  N  28.514  12.272    2.633  -3.954  -1.574   1.888  H41  O5J  38  
O5J  H44  H9   H  0  1  N  N  N  25.709  14.938  -10.559   7.979  -1.884   0.180  H44  O5J  39  
O5J  H42  H10  H  0  1  N  N  N  25.088  14.753   -8.884   7.723  -1.744  -1.576  H42  O5J  40  
O5J  H43  H11  H  0  1  N  N  N  26.694  15.505   -9.168   9.247  -1.179  -0.851  H43  O5J  41  
O5J  H45  H12  H  0  1  N  N  N  32.006   8.805   -2.260  -3.309   3.387  -2.612  H45  O5J  42  
O5J  H46  H13  H  0  1  N  N  N  32.021  15.724    2.059  -4.762  -2.493  -2.882  H46  O5J  43  
O5J  H47  H14  H  0  1  N  N  N  28.946  13.925    4.424  -5.662  -3.218   1.223  H47  O5J  44  
O5J  H48  H15  H  0  1  N  N  N  32.455   8.840    1.990  -3.920   4.068   1.554  H48  O5J  45  
O5J  H49  H16  H  0  1  N  N  N  32.928   7.807   -0.202  -3.989   4.875  -0.772  H49  O5J  46  
O5J  H50  H17  H  0  1  N  N  N  30.685  15.655    4.142  -6.066  -3.678  -1.162  H50  O5J  47  
O5J  H33  H18  H  0  1  N  N  N  28.681  14.132   -3.392   1.359  -1.498  -0.629  H33  O5J  48  
O5J  H32  H19  H  0  1  N  N  N  26.995  13.601   -3.077   1.616  -1.638   1.127  H32  O5J  49  
O5J  H31  H20  H  0  1  N  N  N  27.994  10.987    0.871  -2.621  -0.140   2.461  H31  O5J  50  
#   #
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
O5J  C24  O19  SING  N  N   1  
O5J  O19  C16  SING  N  N   2  
O5J  C16  C17  DOUB  Y  N   3  
O5J  C16  C18  SING  Y  N   4  
O5J  C17  C14  SING  Y  N   5  
O5J  C18  C15  DOUB  Y  N   6  
O5J  C14  C12  DOUB  Y  N   7  
O5J  C15  C12  SING  Y  N   8  
O5J  C12  C7   SING  N  N   9  
O5J  C7   O13  DOUB  N  N  10  
O5J  C7   C6   SING  N  N  11  
O5J  C6   N1   SING  N  N  12  
O5J  N1   C2   SING  N  N  13  
O5J  N1   C3   SING  N  N  14  
O5J  O8   C2   DOUB  N  N  15  
O5J  C25  C21  DOUB  Y  N  16  
O5J  C25  C29  SING  Y  N  17  
O5J  O9   C3   DOUB  N  N  18  
O5J  C21  C10  SING  Y  N  19  
O5J  C2   C4   SING  N  N  20  
O5J  C3   N5   SING  N  N  21  
O5J  C29  C28  DOUB  Y  N  22  
O5J  C10  C4   SING  N  N  23  
O5J  C10  C20  DOUB  Y  N  24  
O5J  C4   N5   SING  N  N  25  
O5J  C4   C11  SING  N  N  26  
O5J  C28  C20  SING  Y  N  27  
O5J  C22  C11  DOUB  Y  N  28  
O5J  C22  C26  SING  Y  N  29  
O5J  C11  C23  SING  Y  N  30  
O5J  C26  C30  DOUB  Y  N  31  
O5J  C23  C27  DOUB  Y  N  32  
O5J  C30  C27  SING  Y  N  33  
O5J  C14  H34  SING  N  N  34  
O5J  C15  H35  SING  N  N  35  
O5J  C17  H36  SING  N  N  36  
O5J  C18  H37  SING  N  N  37  
O5J  C20  H38  SING  N  N  38  
O5J  C21  H39  SING  N  N  39  
O5J  C22  H40  SING  N  N  40  
O5J  C23  H41  SING  N  N  41  
O5J  C24  H44  SING  N  N  42  
O5J  C24  H42  SING  N  N  43  
O5J  C24  H43  SING  N  N  44  
O5J  C25  H45  SING  N  N  45  
O5J  C26  H46  SING  N  N  46  
O5J  C27  H47  SING  N  N  47  
O5J  C28  H48  SING  N  N  48  
O5J  C29  H49  SING  N  N  49  
O5J  C30  H50  SING  N  N  50  
O5J  C6   H33  SING  N  N  51  
O5J  C6   H32  SING  N  N  52  
O5J  N5   H31  SING  N  N  53  
#   #
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
O5J  SMILES            ACDLabs               12.01  "C3(C(c1ccccc1)(c2ccccc2)NC(N3CC(c4ccc(cc4)OC)=O)=O)=O"  
O5J  InChI             InChI                 1.03   "InChI=1S/C24H20N2O4/c1-30-20-14-12-17(13-15-20)21(27)16-26-22(28)24(25-23(26)29,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,29)"  
O5J  InChIKey          InChI                 1.03   BZIXIEVSXWQXTK-UHFFFAOYSA-N  
O5J  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)C(=O)CN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4"  
O5J  SMILES            CACTVS                3.385  "COc1ccc(cc1)C(=O)CN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4"  
O5J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)C(=O)CN2C(=O)C(NC2=O)(c3ccccc3)c4ccccc4"  
O5J  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)C(=O)CN2C(=O)C(NC2=O)(c3ccccc3)c4ccccc4"  
#   #
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
O5J  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione"  
O5J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-5,5-diphenyl-imidazolidine-2,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O5J  "Create component"  2019-06-11  RCSB  
O5J  "Initial release"   2020-03-11  RCSB  
##
