data_3YY # _chem_comp.id 3YY _chem_comp.name "(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 336.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3YY _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 3PYY _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 3YY C1 C1 C 0 1 Y N N 17.222 18.511 -18.792 5.826 1.902 0.132 C1 3YY 1 3YY C2 C2 C 0 1 Y N N 16.422 19.246 -19.639 4.802 2.828 0.209 C2 3YY 2 3YY C3 C3 C 0 1 Y N N 17.491 18.949 -17.519 5.536 0.559 -0.031 C3 3YY 3 3YY C4 C4 C 0 1 Y N N 15.376 23.582 -13.669 -2.664 0.664 -1.077 C4 3YY 4 3YY C5 C5 C 0 1 Y N N 13.475 24.726 -14.560 -2.156 2.133 0.767 C5 3YY 5 3YY C6 C6 C 0 1 Y N N 15.883 20.439 -19.210 3.487 2.415 0.125 C6 3YY 6 3YY C7 C7 C 0 1 Y N N 16.957 20.135 -17.075 4.223 0.139 -0.111 C7 3YY 7 3YY C8 C8 C 0 1 Y N N 15.075 24.034 -12.403 -3.973 1.102 -1.059 C8 3YY 8 3YY C9 C9 C 0 1 Y N N 13.172 25.178 -13.292 -3.464 2.573 0.771 C9 3YY 9 3YY C10 C10 C 0 1 Y N N 15.322 23.155 -18.225 1.437 -0.636 -0.283 C10 3YY 10 3YY C11 C11 C 0 1 Y N N 14.586 23.936 -14.747 -1.747 1.178 -0.162 C11 3YY 11 3YY C12 C12 C 0 1 Y N N 14.868 24.099 -17.330 0.087 -0.626 -0.319 C12 3YY 12 3YY C13 C13 C 0 1 Y N N 16.162 20.857 -17.933 3.193 1.068 -0.038 C13 3YY 13 3YY C14 C14 C 0 1 Y N N 13.971 24.836 -12.225 -4.374 2.056 -0.137 C14 3YY 14 3YY C15 C15 C 0 1 Y N N 14.933 23.459 -16.056 -0.339 0.710 -0.177 C15 3YY 15 3YY C16 C16 C 0 1 N N N 13.016 25.434 -18.187 -1.246 -2.353 0.869 C16 3YY 16 3YY C17 C17 C 0 1 N N N 14.292 26.183 -19.912 -0.078 -3.944 -0.151 C17 3YY 17 3YY C18 C18 C 0 1 N N R 14.417 25.470 -17.655 -0.805 -1.829 -0.483 C18 3YY 18 3YY N19 N19 N 0 1 Y N N 15.400 22.210 -16.156 0.729 1.469 -0.060 N19 3YY 19 3YY N20 N20 N 0 1 Y N N 15.623 22.055 -17.472 1.860 0.645 -0.124 N20 3YY 20 3YY N21 N21 N 0 1 N N N 13.045 25.829 -19.497 -0.759 -3.607 0.950 N21 3YY 21 3YY N22 N22 N 0 1 N N N 15.108 25.973 -18.837 -0.055 -2.956 -1.063 N22 3YY 22 3YY O23 O23 O 0 1 N N N 12.028 25.115 -17.546 -1.898 -1.766 1.706 O23 3YY 23 3YY O24 O24 O 0 1 N N N 14.602 26.599 -21.026 0.455 -5.024 -0.312 O24 3YY 24 3YY F25 F25 F 0 1 N N N 13.673 25.290 -10.984 -5.655 2.482 -0.124 F25 3YY 25 3YY H1 H1 H 0 1 N N N 17.643 17.577 -19.134 6.853 2.228 0.193 H1 3YY 26 3YY H2 H2 H 0 1 N N N 16.218 18.888 -20.637 5.031 3.876 0.337 H2 3YY 27 3YY H3 H3 H 0 1 N N N 18.121 18.362 -16.867 6.338 -0.161 -0.096 H3 3YY 28 3YY H4 H4 H 0 1 N N N 16.236 22.946 -13.821 -2.352 -0.079 -1.796 H4 3YY 29 3YY H5 H5 H 0 1 N N N 12.846 24.990 -15.398 -1.448 2.537 1.475 H5 3YY 30 3YY H6 H6 H 0 1 N N N 15.257 21.030 -19.862 2.688 3.139 0.186 H6 3YY 31 3YY H7 H7 H 0 1 N N N 17.157 20.491 -16.075 3.998 -0.909 -0.238 H7 3YY 32 3YY H8 H8 H 0 1 N N N 15.696 23.763 -11.562 -4.685 0.701 -1.765 H8 3YY 33 3YY H9 H9 H 0 1 N N N 12.305 25.802 -13.136 -3.779 3.323 1.482 H9 3YY 34 3YY H10 H10 H 0 1 N N N 15.419 23.262 -19.295 2.069 -1.509 -0.363 H10 3YY 35 3YY H18 H18 H 0 1 N N N 14.568 26.058 -16.738 -1.670 -1.583 -1.099 H18 3YY 36 3YY HN21 HN21 H 0 0 N N N 12.237 25.855 -20.086 -0.882 -4.191 1.715 HN21 3YY 37 3YY HN22 HN22 H 0 0 N N N 16.092 26.149 -18.858 0.378 -2.978 -1.931 HN22 3YY 38 # 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 3YY C2 C1 DOUB Y N 1 3YY C1 C3 SING Y N 2 3YY C1 H1 SING N N 3 3YY C2 C6 SING Y N 4 3YY C2 H2 SING N N 5 3YY C3 C7 DOUB Y N 6 3YY C3 H3 SING N N 7 3YY C11 C4 DOUB Y N 8 3YY C4 C8 SING Y N 9 3YY C4 H4 SING N N 10 3YY C11 C5 SING Y N 11 3YY C5 C9 DOUB Y N 12 3YY C5 H5 SING N N 13 3YY C6 C13 DOUB Y N 14 3YY C6 H6 SING N N 15 3YY C13 C7 SING Y N 16 3YY C7 H7 SING N N 17 3YY C8 C14 DOUB Y N 18 3YY C8 H8 SING N N 19 3YY C9 C14 SING Y N 20 3YY C9 H9 SING N N 21 3YY C10 N20 SING Y N 22 3YY C10 C12 DOUB Y N 23 3YY C10 H10 SING N N 24 3YY C15 C11 SING Y N 25 3YY C18 C12 SING N N 26 3YY C12 C15 SING Y N 27 3YY C13 N20 SING Y N 28 3YY C14 F25 SING N N 29 3YY N19 C15 DOUB Y N 30 3YY N21 C16 SING N N 31 3YY C16 C18 SING N N 32 3YY C16 O23 DOUB N N 33 3YY O24 C17 DOUB N N 34 3YY C17 N21 SING N N 35 3YY C17 N22 SING N N 36 3YY N22 C18 SING N N 37 3YY C18 H18 SING N N 38 3YY N20 N19 SING Y N 39 3YY N21 HN21 SING N N 40 3YY N22 HN22 SING N N 41 # 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 3YY SMILES ACDLabs 12.01 "O=C4NC(=O)NC4c1cn(nc1c2ccc(F)cc2)c3ccccc3" 3YY SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cc1)c2nn(cc2[C@H]3NC(=O)NC3=O)c4ccccc4" 3YY SMILES CACTVS 3.370 "Fc1ccc(cc1)c2nn(cc2[CH]3NC(=O)NC3=O)c4ccccc4" 3YY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)[C@@H]4C(=O)NC(=O)N4" 3YY SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)F)C4C(=O)NC(=O)N4" 3YY InChI InChI 1.03 "InChI=1S/C18H13FN4O2/c19-12-8-6-11(7-9-12)15-14(16-17(24)21-18(25)20-16)10-23(22-15)13-4-2-1-3-5-13/h1-10,16H,(H2,20,21,24,25)/t16-/m1/s1" 3YY InChIKey InChI 1.03 MPQWYPLPWGUMJE-MRXNPFEDSA-N # 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 3YY "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione" 3YY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5R)-5-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]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 3YY "Create component" 2010-12-14 RCSB 3YY "Modify aromatic_flag" 2011-06-04 RCSB 3YY "Modify descriptor" 2011-06-04 RCSB #