data_2ZY # _chem_comp.id 2ZY _chem_comp.name "(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 F5 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-06 _chem_comp.pdbx_modified_date 2014-06-13 _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 320.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2ZY _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 4Q9R _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 2ZY O18 O18 O 0 1 N N N -44.469 -2.282 33.747 2.064 -2.314 0.596 O18 2ZY 1 2ZY C15 C15 C 0 1 N N N -43.372 -2.194 34.425 1.683 -1.158 0.550 C15 2ZY 2 2ZY N14 N14 N 0 1 N N N -42.653 -1.031 34.439 2.430 -0.041 0.692 N14 2ZY 3 2ZY C16 C16 C 0 1 N N N -43.163 0.195 33.670 3.874 -0.001 0.935 C16 2ZY 4 2ZY C19 C19 C 0 1 N N N -42.191 0.731 32.827 4.615 0.034 -0.402 C19 2ZY 5 2ZY C13 C13 C 0 1 N N N -41.592 -1.402 35.270 1.609 1.044 0.571 C13 2ZY 6 2ZY C17 C17 C 0 1 N N N -40.631 -0.243 35.457 2.072 2.475 0.670 C17 2ZY 7 2ZY C11 C11 C 0 1 N N N -42.759 -3.355 35.248 0.309 -0.679 0.321 C11 2ZY 8 2ZY N12 N12 N 0 1 N N N -41.629 -2.750 35.749 0.381 0.686 0.360 N12 2ZY 9 2ZY C10 C10 C 0 1 N N N -43.607 -4.599 35.164 -0.816 -1.446 0.113 C10 2ZY 10 2ZY C2 C2 C 0 1 Y N N -43.729 -5.962 35.594 -2.131 -0.808 0.012 C2 2ZY 11 2ZY C1 C1 C 0 1 Y N N -44.736 -6.866 35.284 -3.290 -1.592 -0.067 C1 2ZY 12 2ZY C6 C6 C 0 1 Y N N -44.591 -8.139 35.853 -4.524 -0.986 -0.161 C6 2ZY 13 2ZY F8 F8 F 0 1 N N N -45.494 -9.094 35.626 -5.642 -1.740 -0.237 F8 2ZY 14 2ZY C5 C5 C 0 1 Y N N -43.415 -8.438 36.720 -4.620 0.403 -0.178 C5 2ZY 15 2ZY O9 O9 O 0 1 N N N -43.227 -9.616 37.278 -5.839 0.995 -0.272 O9 2ZY 16 2ZY C4 C4 C 0 1 Y N N -42.434 -7.381 36.956 -3.473 1.186 -0.100 C4 2ZY 17 2ZY F7 F7 F 0 1 N N N -41.341 -7.522 37.712 -3.573 2.534 -0.116 F7 2ZY 18 2ZY C3 C3 C 0 1 Y N N -42.657 -6.174 36.364 -2.234 0.591 0.001 C3 2ZY 19 2ZY F20 F20 F 0 1 N N N -42.766 1.074 31.665 4.299 -1.111 -1.141 F20 2ZY 20 2ZY F21 F21 F 0 1 N N N -41.660 1.836 33.367 4.231 1.172 -1.119 F21 2ZY 21 2ZY F22 F22 F 0 1 N N N -41.221 -0.166 32.605 5.995 0.072 -0.170 F22 2ZY 22 2ZY H1 H1 H 0 1 N N N -43.468 0.965 34.394 4.121 0.891 1.511 H1 2ZY 23 2ZY H2 H2 H 0 1 N N N -44.032 -0.103 33.064 4.173 -0.888 1.494 H2 2ZY 24 2ZY H4 H4 H 0 1 N N N -39.801 -0.555 36.108 2.353 2.835 -0.319 H4 2ZY 25 2ZY H5 H5 H 0 1 N N N -40.233 0.065 34.479 1.264 3.092 1.065 H5 2ZY 26 2ZY H6 H6 H 0 1 N N N -41.162 0.602 35.919 2.932 2.533 1.336 H6 2ZY 27 2ZY H7 H7 H 0 1 N N N -44.455 -4.377 34.533 -0.729 -2.519 0.024 H7 2ZY 28 2ZY H9 H9 H 0 1 N N N -45.571 -6.607 34.650 -3.216 -2.669 -0.054 H9 2ZY 29 2ZY H10 H10 H 0 1 N N N -42.425 -9.601 37.788 -6.256 1.173 0.582 H10 2ZY 30 2ZY H11 H11 H 0 1 N N N -41.952 -5.371 36.520 -1.344 1.200 0.066 H11 2ZY 31 # 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 2ZY F20 C19 SING N N 1 2ZY F22 C19 SING N N 2 2ZY C19 F21 SING N N 3 2ZY C19 C16 SING N N 4 2ZY C16 N14 SING N N 5 2ZY O18 C15 DOUB N N 6 2ZY C15 N14 SING N N 7 2ZY C15 C11 SING N N 8 2ZY N14 C13 SING N N 9 2ZY C10 C11 DOUB N Z 10 2ZY C10 C2 SING N N 11 2ZY C11 N12 SING N N 12 2ZY C13 C17 SING N N 13 2ZY C13 N12 DOUB N N 14 2ZY C1 C2 DOUB Y N 15 2ZY C1 C6 SING Y N 16 2ZY C2 C3 SING Y N 17 2ZY F8 C6 SING N N 18 2ZY C6 C5 DOUB Y N 19 2ZY C3 C4 DOUB Y N 20 2ZY C5 C4 SING Y N 21 2ZY C5 O9 SING N N 22 2ZY C4 F7 SING N N 23 2ZY C16 H1 SING N N 24 2ZY C16 H2 SING N N 25 2ZY C17 H4 SING N N 26 2ZY C17 H5 SING N N 27 2ZY C17 H6 SING N N 28 2ZY C10 H7 SING N N 29 2ZY C1 H9 SING N N 30 2ZY O9 H10 SING N N 31 2ZY C3 H11 SING N N 32 # 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 2ZY SMILES ACDLabs 12.01 "O=C1C(\N=C(N1CC(F)(F)F)C)=C\c2cc(F)c(O)c(F)c2" 2ZY InChI InChI 1.03 "InChI=1S/C13H9F5N2O2/c1-6-19-10(12(22)20(6)5-13(16,17)18)4-7-2-8(14)11(21)9(15)3-7/h2-4,21H,5H2,1H3/b10-4-" 2ZY InChIKey InChI 1.03 AWYCLBWNRONMQC-WMZJFQQLSA-N 2ZY SMILES_CANONICAL CACTVS 3.385 "CC1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1CC(F)(F)F" 2ZY SMILES CACTVS 3.385 "CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1CC(F)(F)F" 2ZY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1CC(F)(F)F" 2ZY SMILES "OpenEye OEToolkits" 1.7.6 "CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1CC(F)(F)F" # 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 2ZY "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one" 2ZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-methyl-3-[2,2,2-tris(fluoranyl)ethyl]imidazol-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2ZY "Create component" 2014-05-06 RCSB 2ZY "Initial release" 2014-06-18 RCSB #