data_RFX # _chem_comp.id RFX _chem_comp.name "(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Fluoxetine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 309.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RFX _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 3GWV _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 RFX F14 F14 F 0 1 N N N 27.285 25.157 19.272 -5.006 0.463 -0.148 F14 RFX 1 RFX C12 C12 C 0 1 N N N 28.321 24.739 19.970 -4.382 -0.728 0.238 C12 RFX 2 RFX F15 F15 F 0 1 N N N 28.974 25.803 20.392 -4.582 -0.937 1.607 F15 RFX 3 RFX F13 F13 F 0 1 N N N 29.113 24.021 19.200 -4.929 -1.795 -0.482 F13 RFX 4 RFX C9 C9 C 0 1 Y N N 27.853 23.903 21.134 -2.904 -0.635 -0.045 C9 RFX 5 RFX C10 C10 C 0 1 Y N N 28.245 24.233 22.432 -2.046 -0.143 0.921 C10 RFX 6 RFX C11 C11 C 0 1 Y N N 27.817 23.462 23.513 -0.692 -0.057 0.664 C11 RFX 7 RFX C6 C6 C 0 1 Y N N 26.995 22.352 23.313 -0.192 -0.465 -0.564 C6 RFX 8 RFX C7 C7 C 0 1 Y N N 26.594 22.022 22.012 -1.056 -0.959 -1.532 C7 RFX 9 RFX C8 C8 C 0 1 Y N N 27.028 22.794 20.927 -2.409 -1.048 -1.268 C8 RFX 10 RFX O5 O5 O 0 1 N N N 26.588 21.638 24.421 1.140 -0.382 -0.820 O5 RFX 11 RFX C3 C3 C 0 1 N N R 26.309 20.234 24.443 1.961 0.191 0.200 C3 RFX 12 RFX C2 C2 C 0 1 N N N 25.239 19.949 25.494 2.142 1.686 -0.071 C2 RFX 13 RFX C1 C1 C 0 1 N N N 23.916 19.558 24.845 0.791 2.394 0.052 C1 RFX 14 RFX N4 N4 N 0 1 N N N 22.953 20.644 24.869 0.965 3.829 -0.208 N4 RFX 15 RFX C22 C22 C 0 1 N N N 21.790 20.564 25.735 -0.314 4.543 -0.098 C22 RFX 16 RFX C16 C16 C 0 1 Y N N 27.545 19.484 24.768 3.307 -0.486 0.200 C16 RFX 17 RFX C21 C21 C 0 1 Y N N 27.680 18.159 24.359 3.920 -0.807 -0.997 C21 RFX 18 RFX C20 C20 C 0 1 Y N N 28.835 17.437 24.645 5.154 -1.428 -0.997 C20 RFX 19 RFX C19 C19 C 0 1 Y N N 29.865 18.047 25.351 5.777 -1.728 0.200 C19 RFX 20 RFX C18 C18 C 0 1 Y N N 29.733 19.372 25.764 5.165 -1.406 1.397 C18 RFX 21 RFX C17 C17 C 0 1 Y N N 28.579 20.095 25.476 3.932 -0.781 1.397 C17 RFX 22 RFX H10 H10 H 0 1 N N N 28.882 25.089 22.600 -2.435 0.175 1.877 H10 RFX 23 RFX H11 H11 H 0 1 N N N 28.125 23.727 24.514 -0.022 0.328 1.419 H11 RFX 24 RFX H7 H7 H 0 1 N N N 25.950 21.171 21.845 -0.670 -1.277 -2.489 H7 RFX 25 RFX H8 H8 H 0 1 N N N 26.723 22.531 19.925 -3.081 -1.436 -2.019 H8 RFX 26 RFX H3 H3 H 0 1 N N N 25.946 19.915 23.455 1.485 0.053 1.170 H3 RFX 27 RFX H2 H2 H 0 1 N N N 25.580 19.121 26.133 2.839 2.105 0.655 H2 RFX 28 RFX H2A H2A H 0 1 N N N 25.080 20.862 26.086 2.536 1.828 -1.077 H2A RFX 29 RFX H1 H1 H 0 1 N N N 24.107 19.282 23.798 0.094 1.975 -0.674 H1 RFX 30 RFX H1A H1A H 0 1 N N N 23.494 18.717 25.414 0.397 2.252 1.059 H1A RFX 31 RFX H22 H22 H 0 1 N N N 22.115 20.544 26.786 -0.716 4.416 0.907 H22 RFX 32 RFX H22A H22A H 0 0 N N N 21.147 21.441 25.567 -0.157 5.603 -0.295 H22A RFX 33 RFX H21 H21 H 0 1 N N N 26.878 17.686 23.813 3.433 -0.572 -1.933 H21 RFX 34 RFX H20 H20 H 0 1 N N N 28.930 16.411 24.321 5.633 -1.679 -1.933 H20 RFX 35 RFX H19 H19 H 0 1 N N N 30.765 17.496 25.579 6.742 -2.214 0.200 H19 RFX 36 RFX H18 H18 H 0 1 N N N 30.535 19.843 26.313 5.652 -1.641 2.332 H18 RFX 37 RFX H17 H17 H 0 1 N N N 28.485 21.121 25.799 3.456 -0.527 2.332 H17 RFX 38 RFX H171 H171 H 0 0 N N N 23.459 21.457 25.158 1.656 4.228 0.411 H171 RFX 39 RFX H181 H181 H 0 0 N N N 21.227 19.647 25.508 -1.019 4.139 -0.825 H181 RFX 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 RFX F14 C12 SING N N 1 RFX C12 F15 SING N N 2 RFX C12 C9 SING N N 3 RFX F13 C12 SING N N 4 RFX C9 C10 SING Y N 5 RFX C10 C11 DOUB Y N 6 RFX C10 H10 SING N N 7 RFX C11 H11 SING N N 8 RFX C6 C11 SING Y N 9 RFX C6 O5 SING N N 10 RFX C7 C6 DOUB Y N 11 RFX C7 H7 SING N N 12 RFX C8 C9 DOUB Y N 13 RFX C8 C7 SING Y N 14 RFX C8 H8 SING N N 15 RFX O5 C3 SING N N 16 RFX C3 C16 SING N N 17 RFX C3 C2 SING N N 18 RFX C3 H3 SING N N 19 RFX C2 H2 SING N N 20 RFX C2 H2A SING N N 21 RFX C1 C2 SING N N 22 RFX C1 N4 SING N N 23 RFX C1 H1 SING N N 24 RFX C1 H1A SING N N 25 RFX N4 C22 SING N N 26 RFX C22 H22 SING N N 27 RFX C22 H22A SING N N 28 RFX C16 C17 SING Y N 29 RFX C21 C16 DOUB Y N 30 RFX C21 C20 SING Y N 31 RFX C21 H21 SING N N 32 RFX C20 C19 DOUB Y N 33 RFX C20 H20 SING N N 34 RFX C19 C18 SING Y N 35 RFX C19 H19 SING N N 36 RFX C18 H18 SING N N 37 RFX C17 C18 DOUB Y N 38 RFX C17 H17 SING N N 39 RFX N4 H171 SING N N 40 RFX C22 H181 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 RFX SMILES ACDLabs 10.04 "FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2" RFX SMILES_CANONICAL CACTVS 3.341 "CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2" RFX SMILES CACTVS 3.341 "CNCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2" RFX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCC[C@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F" RFX SMILES "OpenEye OEToolkits" 1.5.0 "CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F" RFX InChI InChI 1.03 "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1" RFX InChIKey InChI 1.03 RTHCYVBBDHJXIQ-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 RFX "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" RFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RFX "Create component" 2009-04-03 RCSB RFX "Modify aromatic_flag" 2011-06-04 RCSB RFX "Modify descriptor" 2011-06-04 RCSB RFX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RFX _pdbx_chem_comp_synonyms.name Fluoxetine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##