data_F7A # _chem_comp.id F7A _chem_comp.name "N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-22 _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 357.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7A _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 3AEB _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 F7A C1 C1 C 0 1 N N N -23.297 -27.420 59.300 3.365 1.775 0.194 C1 F7A 1 F7A F1 F1 F 0 1 N N N -22.132 -26.859 59.039 4.345 2.769 0.273 F1 F7A 2 F7A N1 N1 N 0 1 N N N -21.431 -24.584 61.056 1.021 -1.743 -0.145 N1 F7A 3 F7A O1 O1 O 0 1 N N N -21.610 -26.550 62.123 1.235 0.450 0.133 O1 F7A 4 F7A C2 C2 C 0 1 Y N N -24.132 -26.559 60.206 4.023 0.436 -0.017 C2 F7A 5 F7A F2 F2 F 0 1 N N N -23.103 -28.585 59.885 2.628 1.750 1.383 F2 F7A 6 F7A O2 O2 O 0 1 N N N -17.665 -21.792 60.381 -3.123 0.605 -0.665 O2 F7A 7 F7A C3 C3 C 0 1 Y N N -23.587 -25.745 61.200 3.243 -0.717 -0.128 C3 F7A 8 F7A F3 F3 F 0 1 N N N -23.944 -27.602 58.165 2.509 2.049 -0.878 F3 F7A 9 F7A C4 C4 C 0 1 Y N N -24.425 -24.978 62.008 3.861 -1.954 -0.323 C4 F7A 10 F7A C5 C5 C 0 1 Y N N -25.803 -25.007 61.828 5.235 -2.029 -0.406 C5 F7A 11 F7A C6 C6 C 0 1 Y N N -26.349 -25.813 60.837 6.002 -0.882 -0.295 C6 F7A 12 F7A C7 C7 C 0 1 Y N N -25.516 -26.584 60.033 5.396 0.347 -0.107 C7 F7A 13 F7A C8 C8 C 0 1 N N N -22.116 -25.648 61.483 1.770 -0.628 -0.038 C8 F7A 14 F7A C9 C9 C 0 1 Y N N -20.098 -24.373 61.263 -0.366 -1.673 0.025 C9 F7A 15 F7A C10 C10 C 0 1 Y N N -19.530 -23.212 60.744 -1.063 -0.555 -0.411 C10 F7A 16 F7A C11 C11 C 0 1 Y N N -18.176 -22.941 60.929 -2.437 -0.488 -0.240 C11 F7A 17 F7A C12 C12 C 0 1 Y N N -17.371 -23.841 61.631 -3.112 -1.539 0.365 C12 F7A 18 F7A C13 C13 C 0 1 Y N N -17.927 -25.004 62.158 -2.416 -2.652 0.799 C13 F7A 19 F7A C14 C14 C 0 1 Y N N -19.284 -25.266 61.970 -1.048 -2.724 0.625 C14 F7A 20 F7A C15 C15 C 0 1 Y N N -16.840 -20.891 61.014 -4.448 0.682 -0.371 C15 F7A 21 F7A C16 C16 C 0 1 Y N N -17.169 -20.360 62.265 -4.860 0.821 0.947 C16 F7A 22 F7A C17 C17 C 0 1 Y N N -16.318 -19.435 62.872 -6.207 0.899 1.243 C17 F7A 23 F7A C18 C18 C 0 1 Y N N -15.149 -19.038 62.222 -7.144 0.839 0.229 C18 F7A 24 F7A C19 C19 C 0 1 Y N N -14.824 -19.557 60.969 -6.736 0.700 -1.085 C19 F7A 25 F7A C20 C20 C 0 1 Y N N -15.674 -20.480 60.364 -5.390 0.627 -1.388 C20 F7A 26 F7A HN1 HN1 H 0 1 N N N -21.934 -23.887 60.545 1.442 -2.595 -0.340 HN1 F7A 27 F7A H4 H4 H 0 1 N N N -24.000 -24.355 62.781 3.263 -2.849 -0.409 H4 F7A 28 F7A H5 H5 H 0 1 N N N -26.445 -24.406 62.455 5.714 -2.985 -0.557 H5 F7A 29 F7A H6 H6 H 0 1 N N N -27.419 -25.841 60.691 7.078 -0.947 -0.359 H6 F7A 30 F7A H7 H7 H 0 1 N N N -25.946 -27.210 59.265 6.001 1.239 -0.026 H7 F7A 31 F7A H10 H10 H 0 1 N N N -20.145 -22.516 60.193 -0.536 0.262 -0.881 H10 F7A 32 F7A H12 H12 H 0 1 N N N -16.319 -23.635 61.765 -4.183 -1.488 0.498 H12 F7A 33 F7A H13 H13 H 0 1 N N N -17.311 -25.699 62.709 -2.943 -3.468 1.270 H13 F7A 34 F7A H14 H14 H 0 1 N N N -19.713 -26.170 62.376 -0.507 -3.597 0.960 H14 F7A 35 F7A H16 H16 H 0 1 N N N -18.079 -20.665 62.760 -4.128 0.868 1.740 H16 F7A 36 F7A H17 H17 H 0 1 N N N -16.564 -19.028 63.842 -6.528 1.007 2.269 H17 F7A 37 F7A H18 H18 H 0 1 N N N -14.491 -18.323 62.693 -8.196 0.899 0.463 H18 F7A 38 F7A H19 H19 H 0 1 N N N -13.918 -19.245 60.470 -7.470 0.652 -1.876 H19 F7A 39 F7A H20 H20 H 0 1 N N N -15.431 -20.879 59.390 -5.071 0.522 -2.414 H20 F7A 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 F7A C1 F1 SING N N 1 F7A C1 C2 SING N N 2 F7A C1 F2 SING N N 3 F7A C1 F3 SING N N 4 F7A N1 C8 SING N N 5 F7A N1 C9 SING N N 6 F7A O1 C8 DOUB N N 7 F7A C2 C3 DOUB Y N 8 F7A C2 C7 SING Y N 9 F7A O2 C11 SING N N 10 F7A O2 C15 SING N N 11 F7A C3 C4 SING Y N 12 F7A C3 C8 SING N N 13 F7A C4 C5 DOUB Y N 14 F7A C5 C6 SING Y N 15 F7A C6 C7 DOUB Y N 16 F7A C9 C10 DOUB Y N 17 F7A C9 C14 SING Y N 18 F7A C10 C11 SING Y N 19 F7A C11 C12 DOUB Y N 20 F7A C12 C13 SING Y N 21 F7A C13 C14 DOUB Y N 22 F7A C15 C16 DOUB Y N 23 F7A C15 C20 SING Y N 24 F7A C16 C17 SING Y N 25 F7A C17 C18 DOUB Y N 26 F7A C18 C19 SING Y N 27 F7A C19 C20 DOUB Y N 28 F7A N1 HN1 SING N N 29 F7A C4 H4 SING N N 30 F7A C5 H5 SING N N 31 F7A C6 H6 SING N N 32 F7A C7 H7 SING N N 33 F7A C10 H10 SING N N 34 F7A C12 H12 SING N N 35 F7A C13 H13 SING N N 36 F7A C14 H14 SING N N 37 F7A C16 H16 SING N N 38 F7A C17 H17 SING N N 39 F7A C18 H18 SING N N 40 F7A C19 H19 SING N N 41 F7A C20 H20 SING N N 42 # 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 F7A SMILES_CANONICAL CACTVS 3.352 "FC(F)(F)c1ccccc1C(=O)Nc2cccc(Oc3ccccc3)c2" F7A SMILES CACTVS 3.352 "FC(F)(F)c1ccccc1C(=O)Nc2cccc(Oc3ccccc3)c2" F7A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Oc2cccc(c2)NC(=O)c3ccccc3C(F)(F)F" F7A SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Oc2cccc(c2)NC(=O)c3ccccc3C(F)(F)F" F7A InChI InChI 1.03 "InChI=1S/C20H14F3NO2/c21-20(22,23)18-12-5-4-11-17(18)19(25)24-14-7-6-10-16(13-14)26-15-8-2-1-3-9-15/h1-13H,(H,24,25)" F7A InChIKey InChI 1.03 DPQMGAHMROSIOB-UHFFFAOYSA-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 F7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F7A "Create component" 2010-02-22 PDBJ F7A "Modify aromatic_flag" 2011-06-04 RCSB F7A "Modify descriptor" 2011-06-04 RCSB #