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 ##