data_0D2 # _chem_comp.id 0D2 _chem_comp.name "(4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-13 _chem_comp.pdbx_modified_date 2012-12-28 _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 350.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0D2 _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 3UVC _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 0D2 O20 O20 O 0 1 N N N 15.650 -7.862 12.350 0.100 0.733 -2.576 O20 0D2 1 0D2 C19 C19 C 0 1 N N N 15.431 -6.667 11.981 -0.138 1.220 -1.492 C19 0D2 2 0D2 N16 N16 N 0 1 N N N 16.356 -5.869 11.442 -0.844 2.341 -1.241 N16 0D2 3 0D2 C18 C18 C 0 1 N N S 14.063 -6.083 12.019 0.292 0.694 -0.137 C18 0D2 4 0D2 N17 N17 N 0 1 N N N 14.362 -4.769 11.452 -0.271 1.673 0.809 N17 0D2 5 0D2 C15 C15 C 0 1 N N N 15.666 -4.762 11.150 -0.919 2.592 0.071 C15 0D2 6 0D2 O14 O14 O 0 1 N N N 16.227 -3.742 10.605 -1.504 3.547 0.543 O14 0D2 7 0D2 C21 C21 C 0 1 Y N N 13.600 -5.902 13.475 1.795 0.660 -0.034 C21 0D2 8 0D2 C26 C26 C 0 1 Y N N 13.649 -6.953 14.395 2.546 0.123 -1.063 C26 0D2 9 0D2 C25 C25 C 0 1 Y N N 13.200 -6.777 15.715 3.925 0.092 -0.968 C25 0D2 10 0D2 C24 C24 C 0 1 Y N N 12.696 -5.549 16.131 4.552 0.598 0.156 C24 0D2 11 0D2 C23 C23 C 0 1 Y N N 12.621 -4.505 15.212 3.801 1.134 1.184 C23 0D2 12 0D2 C22 C22 C 0 1 Y N N 13.062 -4.682 13.903 2.422 1.170 1.087 C22 0D2 13 0D2 C5 C5 C 0 1 N N R 13.080 -6.889 11.092 -0.295 -0.697 0.110 C5 0D2 14 0D2 N4 N4 N 0 1 N N N 12.698 -8.203 11.624 0.210 -1.658 -0.886 N4 0D2 15 0D2 C3 C3 C 0 1 N N N 11.367 -8.177 11.805 0.882 -2.602 -0.204 C3 0D2 16 0D2 O13 O13 O 0 1 N N N 10.690 -9.145 12.274 1.431 -3.552 -0.727 O13 0D2 17 0D2 C1 C1 C 0 1 N N N 11.737 -6.247 11.083 0.200 -1.258 1.429 C1 0D2 18 0D2 O12 O12 O 0 1 N N N 11.533 -5.042 10.732 0.022 -0.795 2.535 O12 0D2 19 0D2 N2 N2 N 0 1 N N N 10.754 -7.048 11.479 0.880 -2.379 1.115 N2 0D2 20 0D2 C6 C6 C 0 1 Y N N 13.619 -7.045 9.667 -1.801 -0.648 0.084 C6 0D2 21 0D2 C7 C7 C 0 1 Y N N 14.266 -8.229 9.277 -2.491 -1.190 -0.985 C7 0D2 22 0D2 C8 C8 C 0 1 Y N N 14.781 -8.378 7.984 -3.873 -1.144 -1.009 C8 0D2 23 0D2 C9 C9 C 0 1 Y N N 14.678 -7.341 7.072 -4.564 -0.557 0.034 C9 0D2 24 0D2 C10 C10 C 0 1 Y N N 14.060 -6.152 7.449 -3.873 -0.016 1.103 C10 0D2 25 0D2 C11 C11 C 0 1 Y N N 13.518 -6.006 8.733 -2.492 -0.067 1.130 C11 0D2 26 0D2 H1 H1 H 0 1 N N N 17.327 -6.054 11.293 -1.247 2.896 -1.926 H1 0D2 27 0D2 H2 H2 H 0 1 N N N 13.715 -4.018 11.316 -0.194 1.655 1.776 H2 0D2 28 0D2 H3 H3 H 0 1 N N N 14.037 -7.913 14.088 2.057 -0.271 -1.940 H3 0D2 29 0D2 H4 H4 H 0 1 N N N 13.247 -7.601 16.411 4.512 -0.327 -1.771 H4 0D2 30 0D2 H5 H5 H 0 1 N N N 12.368 -5.407 17.150 5.630 0.573 0.230 H5 0D2 31 0D2 H6 H6 H 0 1 N N N 12.218 -3.551 15.517 4.291 1.529 2.062 H6 0D2 32 0D2 H7 H7 H 0 1 N N N 12.988 -3.862 13.204 1.835 1.593 1.889 H7 0D2 33 0D2 H8 H8 H 0 1 N N N 13.311 -8.970 11.815 0.083 -1.617 -1.847 H8 0D2 34 0D2 H9 H9 H 0 1 N N N 9.776 -6.846 11.521 1.313 -2.954 1.766 H9 0D2 35 0D2 H10 H10 H 0 1 N N N 14.368 -9.037 9.986 -1.951 -1.648 -1.800 H10 0D2 36 0D2 H11 H11 H 0 1 N N N 15.259 -9.303 7.697 -4.412 -1.567 -1.844 H11 0D2 37 0D2 H12 H12 H 0 1 N N N 15.075 -7.454 6.074 -5.643 -0.518 0.013 H12 0D2 38 0D2 H13 H13 H 0 1 N N N 13.998 -5.335 6.746 -4.413 0.442 1.918 H13 0D2 39 0D2 H14 H14 H 0 1 N N N 13.020 -5.087 9.004 -1.953 0.356 1.965 H14 0D2 40 # 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 0D2 C9 C10 DOUB Y N 1 0D2 C9 C8 SING Y N 2 0D2 C10 C11 SING Y N 3 0D2 C8 C7 DOUB Y N 4 0D2 C11 C6 DOUB Y N 5 0D2 C7 C6 SING Y N 6 0D2 C6 C5 SING N N 7 0D2 O14 C15 DOUB N N 8 0D2 O12 C1 DOUB N N 9 0D2 C1 C5 SING N N 10 0D2 C1 N2 SING N N 11 0D2 C5 N4 SING N N 12 0D2 C5 C18 SING N N 13 0D2 C15 N16 SING N N 14 0D2 C15 N17 SING N N 15 0D2 N16 C19 SING N N 16 0D2 N17 C18 SING N N 17 0D2 N2 C3 SING N N 18 0D2 N4 C3 SING N N 19 0D2 C3 O13 DOUB N N 20 0D2 C19 C18 SING N N 21 0D2 C19 O20 DOUB N N 22 0D2 C18 C21 SING N N 23 0D2 C21 C22 DOUB Y N 24 0D2 C21 C26 SING Y N 25 0D2 C22 C23 SING Y N 26 0D2 C26 C25 DOUB Y N 27 0D2 C23 C24 DOUB Y N 28 0D2 C25 C24 SING Y N 29 0D2 N16 H1 SING N N 30 0D2 N17 H2 SING N N 31 0D2 C26 H3 SING N N 32 0D2 C25 H4 SING N N 33 0D2 C24 H5 SING N N 34 0D2 C23 H6 SING N N 35 0D2 C22 H7 SING N N 36 0D2 N4 H8 SING N N 37 0D2 N2 H9 SING N N 38 0D2 C7 H10 SING N N 39 0D2 C8 H11 SING N N 40 0D2 C9 H12 SING N N 41 0D2 C10 H13 SING N N 42 0D2 C11 H14 SING N N 43 # 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 0D2 SMILES ACDLabs 12.01 "O=C2NC(=O)NC2(c1ccccc1)C3(C(=O)NC(=O)N3)c4ccccc4" 0D2 InChI InChI 1.03 "InChI=1S/C18H14N4O4/c23-13-17(21-15(25)19-13,11-7-3-1-4-8-11)18(12-9-5-2-6-10-12)14(24)20-16(26)22-18/h1-10H,(H2,19,21,23,25)(H2,20,22,24,26)/t17-,18+" 0D2 InChIKey InChI 1.03 ZRUGFCSNTLNZEL-HDICACEKSA-N 0D2 SMILES_CANONICAL CACTVS 3.370 "O=C1NC(=O)[C@](N1)(c2ccccc2)[C@]3(NC(=O)NC3=O)c4ccccc4" 0D2 SMILES CACTVS 3.370 "O=C1NC(=O)[C](N1)(c2ccccc2)[C]3(NC(=O)NC3=O)c4ccccc4" 0D2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@@]2(C(=O)NC(=O)N2)[C@@]3(C(=O)NC(=O)N3)c4ccccc4" 0D2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2(C(=O)NC(=O)N2)C3(C(=O)NC(=O)N3)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 0D2 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone" 0D2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-5-[(4R)-2,5-bis(oxidanylidene)-4-phenyl-imidazolidin-4-yl]-5-phenyl-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 0D2 "Create component" 2011-12-13 RCSB 0D2 "Initial release" 2012-12-28 RCSB #