data_FLR # _chem_comp.id FLR _chem_comp.name "(2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C15 H13 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Flurbirprofen, R-form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 244.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FLR _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 3R94 _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 FLR C1 C1 C 0 1 Y N N 32.082 22.217 14.062 -3.319 -1.229 -0.219 C1 FLR 1 FLR C C C 0 1 Y N N 32.378 20.843 14.132 -4.688 -1.068 -0.166 C FLR 2 FLR C5 C5 C 0 1 Y N N 31.555 20.037 14.924 -5.231 0.143 0.223 C5 FLR 3 FLR C4 C4 C 0 1 Y N N 30.528 20.648 15.659 -4.405 1.200 0.560 C4 FLR 4 FLR C3 C3 C 0 1 Y N N 30.245 22.035 15.595 -3.033 1.051 0.510 C3 FLR 5 FLR C2 C2 C 0 1 Y N N 31.023 22.831 14.763 -2.482 -0.167 0.119 C2 FLR 6 FLR C6 C6 C 0 1 Y N N 30.844 24.216 14.607 -1.008 -0.334 0.063 C6 FLR 7 FLR C11 C11 C 0 1 Y N N 30.538 25.046 15.689 -0.223 0.603 -0.609 C11 FLR 8 FLR C10 C10 C 0 1 Y N N 30.398 26.413 15.575 1.150 0.442 -0.657 C10 FLR 9 FLR F F F 0 1 N N N 30.355 24.501 16.874 -0.801 1.665 -1.212 F FLR 10 FLR C7 C7 C 0 1 Y N N 31.042 24.822 13.354 -0.403 -1.423 0.686 C7 FLR 11 FLR C8 C8 C 0 1 Y N N 30.886 26.216 13.206 0.967 -1.574 0.631 C8 FLR 12 FLR C9 C9 C 0 1 Y N N 30.573 26.998 14.334 1.742 -0.645 -0.041 C9 FLR 13 FLR C12 C12 C 0 1 N N R 30.390 28.507 14.216 3.238 -0.816 -0.097 C12 FLR 14 FLR C13 C13 C 0 1 N N N 31.644 29.155 13.604 3.684 -0.934 -1.556 C13 FLR 15 FLR C14 C14 C 0 1 N N N 29.224 28.831 13.286 3.905 0.378 0.536 C14 FLR 16 FLR O1 O1 O 0 1 N N N 29.569 29.204 12.147 3.233 1.275 0.987 O1 FLR 17 FLR O O O 0 1 N N N 28.044 28.807 13.722 5.244 0.444 0.600 O FLR 18 FLR H1 H1 H 0 1 N N N 32.703 22.839 13.434 -2.896 -2.177 -0.519 H1 FLR 19 FLR H2 H2 H 0 1 N N N 33.214 20.425 13.591 -5.338 -1.890 -0.428 H2 FLR 20 FLR H3 H3 H 0 1 N N N 31.706 18.969 14.969 -6.303 0.265 0.263 H3 FLR 21 FLR H4 H4 H 0 1 N N N 29.923 20.030 16.306 -4.833 2.144 0.862 H4 FLR 22 FLR H5 H5 H 0 1 N N N 29.444 22.463 16.179 -2.389 1.877 0.774 H5 FLR 23 FLR H6 H6 H 0 1 N N N 30.156 27.015 16.438 1.760 1.165 -1.177 H6 FLR 24 FLR H7 H7 H 0 1 N N N 31.315 24.218 12.501 -1.006 -2.149 1.212 H7 FLR 25 FLR H8 H8 H 0 1 N N N 31.005 26.679 12.237 1.436 -2.418 1.114 H8 FLR 26 FLR H9 H9 H 0 1 N N N 30.204 28.895 15.228 3.521 -1.720 0.443 H9 FLR 27 FLR H10 H10 H 0 1 N N N 32.514 28.947 14.244 4.766 -1.058 -1.597 H10 FLR 28 FLR H11 H11 H 0 1 N N N 31.819 28.739 12.601 3.202 -1.798 -2.015 H11 FLR 29 FLR H12 H12 H 0 1 N N N 31.495 30.242 13.530 3.401 -0.031 -2.097 H12 FLR 30 FLR H13 H13 H 0 1 N N N 27.451 29.118 13.048 5.625 1.229 1.015 H13 FLR 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 FLR O1 C14 DOUB N N 1 FLR C8 C7 DOUB Y N 2 FLR C8 C9 SING Y N 3 FLR C14 O SING N N 4 FLR C14 C12 SING N N 5 FLR C7 C6 SING Y N 6 FLR C13 C12 SING N N 7 FLR C1 C DOUB Y N 8 FLR C1 C2 SING Y N 9 FLR C C5 SING Y N 10 FLR C12 C9 SING N N 11 FLR C9 C10 DOUB Y N 12 FLR C6 C2 SING Y N 13 FLR C6 C11 DOUB Y N 14 FLR C2 C3 DOUB Y N 15 FLR C5 C4 DOUB Y N 16 FLR C10 C11 SING Y N 17 FLR C3 C4 SING Y N 18 FLR C11 F SING N N 19 FLR C1 H1 SING N N 20 FLR C H2 SING N N 21 FLR C5 H3 SING N N 22 FLR C4 H4 SING N N 23 FLR C3 H5 SING N N 24 FLR C10 H6 SING N N 25 FLR C7 H7 SING N N 26 FLR C8 H8 SING N N 27 FLR C12 H9 SING N N 28 FLR C13 H10 SING N N 29 FLR C13 H11 SING N N 30 FLR C13 H12 SING N N 31 FLR O H13 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 FLR SMILES_CANONICAL CACTVS 3.370 "C[C@@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2" FLR SMILES CACTVS 3.370 "C[CH](C(O)=O)c1ccc(c(F)c1)c2ccccc2" FLR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O" FLR SMILES "OpenEye OEToolkits" 1.7.0 "CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O" FLR InChI InChI 1.03 "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1" FLR InChIKey InChI 1.03 SYTBZMRGLBWNTM-SNVBAGLBSA-N # _pdbx_chem_comp_identifier.comp_id FLR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.0 _pdbx_chem_comp_identifier.identifier "(2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FLR "Create component" 2011-03-29 RCSB FLR "Modify aromatic_flag" 2011-06-04 RCSB FLR "Modify descriptor" 2011-06-04 RCSB FLR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FLR _pdbx_chem_comp_synonyms.name "Flurbirprofen, R-form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##