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 
# 
