data_FLB # _chem_comp.id FLB _chem_comp.name "1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 F6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-19 _chem_comp.pdbx_modified_date 2013-03-08 _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 302.213 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FLB _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 3W6H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FLB C1 C1 C 0 1 N N N 36.044 3.727 13.429 -6.549 -1.092 1.295 C1 FLB 1 FLB C2 C2 C 0 1 N N N 34.566 3.413 13.487 -6.071 -0.344 0.049 C2 FLB 2 FLB C3 C3 C 0 1 N N N 32.620 4.664 12.911 -4.138 0.689 -0.923 C3 FLB 3 FLB C6 C6 C 0 1 Y N N 29.692 1.339 11.391 0.173 -1.307 -0.289 C6 FLB 4 FLB C5 C5 C 0 1 Y N N 29.688 2.395 12.288 -0.595 -0.154 -0.366 C5 FLB 5 FLB C7 C7 C 0 1 Y N N 28.736 0.335 11.481 1.532 -1.215 -0.058 C7 FLB 6 FLB C4 C4 C 0 1 N N N 31.362 3.900 13.253 -2.661 0.987 -0.661 C4 FLB 7 FLB C10 C10 C 0 1 Y N N 28.713 2.455 13.271 0.003 1.088 -0.210 C10 FLB 8 FLB C8 C8 C 0 1 Y N N 27.764 0.387 12.464 2.126 0.023 0.097 C8 FLB 9 FLB C9 C9 C 0 1 Y N N 27.750 1.447 13.363 1.362 1.173 0.022 C9 FLB 10 FLB O1 O1 O 0 1 N N N 33.732 3.938 12.507 -4.687 -0.016 0.193 O1 FLB 11 FLB O2 O2 O 0 1 N N N 30.671 3.391 12.160 -1.932 -0.241 -0.595 O2 FLB 12 FLB F6 F6 F 0 1 N N N 26.987 0.668 15.427 2.611 2.595 1.455 F6 FLB 13 FLB C12 C12 C 0 1 N N N 26.704 1.522 14.441 2.013 2.522 0.192 C12 FLB 14 FLB F4 F4 F 0 1 N N N 25.495 1.203 13.972 2.988 2.697 -0.796 F4 FLB 15 FLB F5 F5 F 0 1 N N N 26.714 2.766 14.921 1.045 3.525 0.075 F5 FLB 16 FLB C11 C11 C 0 1 N N N 28.778 -0.812 10.492 2.367 -2.467 0.026 C11 FLB 17 FLB F3 F3 F 0 1 N N N 28.994 -1.973 11.129 1.549 -3.587 -0.161 F3 FLB 18 FLB F2 F2 F 0 1 N N N 27.618 -0.827 9.811 3.352 -2.438 -0.967 F2 FLB 19 FLB F1 F1 F 0 1 N N N 29.811 -0.603 9.672 2.975 -2.539 1.284 F1 FLB 20 FLB H1 H1 H 0 1 N N N 36.557 3.238 14.271 -6.415 -0.461 2.173 H1 FLB 21 FLB H2 H2 H 0 1 N N N 36.461 3.356 12.481 -7.604 -1.343 1.185 H2 FLB 22 FLB H3 H3 H 0 1 N N N 36.190 4.815 13.493 -5.969 -2.008 1.414 H3 FLB 23 FLB H4 H4 H 0 1 N N N 34.196 3.778 14.456 -6.205 -0.975 -0.829 H4 FLB 24 FLB H5 H5 H 0 1 N N N 34.466 2.318 13.445 -6.650 0.572 -0.069 H5 FLB 25 FLB H6 H6 H 0 1 N N N 32.909 5.236 13.805 -4.678 1.626 -1.061 H6 FLB 26 FLB H7 H7 H 0 1 N N N 32.369 5.360 12.096 -4.233 0.079 -1.821 H7 FLB 27 FLB H8 H8 H 0 1 N N N 30.443 1.296 10.617 -0.292 -2.275 -0.406 H8 FLB 28 FLB H9 H9 H 0 1 N N N 30.688 4.578 13.798 -2.264 1.600 -1.470 H9 FLB 29 FLB H10 H10 H 0 1 N N N 31.640 3.058 13.904 -2.559 1.521 0.284 H10 FLB 30 FLB H11 H11 H 0 1 N N N 28.698 3.281 13.966 -0.593 1.986 -0.269 H11 FLB 31 FLB H12 H12 H 0 1 N N N 27.020 -0.392 12.533 3.188 0.093 0.279 H12 FLB 32 # 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 FLB F1 C11 SING N N 1 FLB F2 C11 SING N N 2 FLB C11 F3 SING N N 3 FLB C11 C7 SING N N 4 FLB C6 C7 DOUB Y N 5 FLB C6 C5 SING Y N 6 FLB C7 C8 SING Y N 7 FLB O2 C5 SING N N 8 FLB O2 C4 SING N N 9 FLB C5 C10 DOUB Y N 10 FLB C8 C9 DOUB Y N 11 FLB O1 C3 SING N N 12 FLB O1 C2 SING N N 13 FLB C3 C4 SING N N 14 FLB C10 C9 SING Y N 15 FLB C9 C12 SING N N 16 FLB C1 C2 SING N N 17 FLB F4 C12 SING N N 18 FLB C12 F5 SING N N 19 FLB C12 F6 SING N N 20 FLB C1 H1 SING N N 21 FLB C1 H2 SING N N 22 FLB C1 H3 SING N N 23 FLB C2 H4 SING N N 24 FLB C2 H5 SING N N 25 FLB C3 H6 SING N N 26 FLB C3 H7 SING N N 27 FLB C6 H8 SING N N 28 FLB C4 H9 SING N N 29 FLB C4 H10 SING N N 30 FLB C10 H11 SING N N 31 FLB C8 H12 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 FLB SMILES ACDLabs 12.01 "FC(F)(F)c1cc(OCCOCC)cc(c1)C(F)(F)F" FLB InChI InChI 1.03 "InChI=1S/C12H12F6O2/c1-2-19-3-4-20-10-6-8(11(13,14)15)5-9(7-10)12(16,17)18/h5-7H,2-4H2,1H3" FLB InChIKey InChI 1.03 GWAJLKXPMOKZEL-UHFFFAOYSA-N FLB SMILES_CANONICAL CACTVS 3.370 "CCOCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F" FLB SMILES CACTVS 3.370 "CCOCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F" FLB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOCCOc1cc(cc(c1)C(F)(F)F)C(F)(F)F" FLB SMILES "OpenEye OEToolkits" 1.7.6 "CCOCCOc1cc(cc(c1)C(F)(F)F)C(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 FLB "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene" FLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FLB "Create component" 2013-02-19 PDBJ FLB "Initial release" 2013-03-13 RCSB #