data_408 # _chem_comp.id 408 _chem_comp.name "(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-Norfluoxetine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-22 _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 295.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 408 _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 4XDK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 408 F F1 F 0 1 N N N 3.303 24.116 68.162 -4.765 0.540 1.130 F 408 1 408 O O1 O 0 1 N N N 8.488 27.347 66.501 1.120 -0.171 -0.818 O 408 2 408 N N1 N 0 1 N N N 11.442 29.966 65.159 0.981 4.041 -0.204 N 408 3 408 C11 C1 C 0 1 Y N N 5.557 25.716 68.061 -2.434 -0.803 -1.271 C11 408 4 408 C12 C2 C 0 1 Y N N 5.388 24.647 67.189 -2.926 -0.392 -0.047 C12 408 5 408 C13 C3 C 0 1 Y N N 6.276 24.509 66.128 -2.065 0.093 0.920 C13 408 6 408 C14 C4 C 0 1 Y N N 7.292 25.427 65.924 -0.710 0.168 0.664 C14 408 7 408 C15 C5 C 0 1 N N N 4.295 23.650 67.405 -4.405 -0.473 0.235 C15 408 8 408 F2 F2 F 0 1 N N N 4.724 22.547 68.009 -4.705 -1.719 0.795 F2 408 9 408 F1 F3 F 0 1 N N N 3.729 23.250 66.267 -5.116 -0.314 -0.959 F1 408 10 408 C10 C6 C 0 1 Y N N 6.567 26.642 67.866 -1.079 -0.735 -1.530 C10 408 11 408 C9 C7 C 0 1 Y N N 7.447 26.490 66.802 -0.213 -0.244 -0.564 C9 408 12 408 C2 C8 C 0 1 N N R 9.511 27.612 67.482 1.945 0.394 0.203 C2 408 13 408 C1 C9 C 0 1 N N N 10.713 28.180 66.716 2.139 1.888 -0.067 C1 408 14 408 C C10 C 0 1 N N N 10.440 29.558 66.143 0.794 2.607 0.055 C 408 15 408 C3 C11 C 0 1 Y N N 9.870 26.361 68.249 3.286 -0.294 0.203 C3 408 16 408 C8 C12 C 0 1 Y N N 10.446 25.266 67.609 3.897 -0.620 -0.993 C8 408 17 408 C7 C13 C 0 1 Y N N 10.740 24.111 68.316 5.126 -1.251 -0.992 C7 408 18 408 C6 C14 C 0 1 Y N N 10.455 24.029 69.665 5.745 -1.557 0.205 C6 408 19 408 C5 C15 C 0 1 Y N N 9.876 25.105 70.309 5.135 -1.231 1.402 C5 408 20 408 C4 C16 C 0 1 Y N N 9.580 26.262 69.606 3.907 -0.595 1.401 C4 408 21 408 H1 H1 H 0 1 N N N 11.218 30.877 64.813 1.407 4.193 -1.106 H1 408 22 408 H2 H2 H 0 1 N N N 12.344 29.986 65.590 0.106 4.538 -0.130 H2 408 23 408 H4 H4 H 0 1 N N N 4.890 25.826 68.903 -3.109 -1.182 -2.025 H4 408 24 408 H5 H5 H 0 1 N N N 6.172 23.673 65.453 -2.452 0.414 1.876 H5 408 25 408 H6 H6 H 0 1 N N N 7.962 25.316 65.084 -0.037 0.547 1.419 H6 408 26 408 H7 H7 H 0 1 N N N 6.671 27.480 68.539 -0.694 -1.060 -2.486 H7 408 27 408 H8 H8 H 0 1 N N N 9.157 28.374 68.192 1.467 0.259 1.173 H8 408 28 408 H9 H9 H 0 1 N N N 10.959 27.497 65.890 2.839 2.300 0.659 H9 408 29 408 H10 H10 H 0 1 N N N 11.569 28.247 67.403 2.536 2.027 -1.073 H10 408 30 408 H11 H11 H 0 1 N N N 10.437 30.288 66.966 0.398 2.468 1.061 H11 408 31 408 H12 H12 H 0 1 N N N 9.453 29.549 65.658 0.094 2.194 -0.672 H12 408 32 408 H13 H13 H 0 1 N N N 10.665 25.318 66.553 3.413 -0.381 -1.929 H13 408 33 408 H14 H14 H 0 1 N N N 11.194 23.272 67.810 5.603 -1.506 -1.927 H14 408 34 408 H15 H15 H 0 1 N N N 10.684 23.127 70.214 6.706 -2.051 0.206 H15 408 35 408 H16 H16 H 0 1 N N N 9.653 25.044 71.364 5.619 -1.470 2.337 H16 408 36 408 H17 H17 H 0 1 N N N 9.120 27.095 70.117 3.432 -0.337 2.336 H17 408 37 # # 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 408 N C SING N N 1 408 C14 C13 DOUB Y N 2 408 C14 C9 SING Y N 3 408 C13 C12 SING Y N 4 408 C C1 SING N N 5 408 F1 C15 SING N N 6 408 O C9 SING N N 7 408 O C2 SING N N 8 408 C1 C2 SING N N 9 408 C9 C10 DOUB Y N 10 408 C12 C15 SING N N 11 408 C12 C11 DOUB Y N 12 408 C15 F2 SING N N 13 408 C15 F SING N N 14 408 C2 C3 SING N N 15 408 C8 C3 DOUB Y N 16 408 C8 C7 SING Y N 17 408 C10 C11 SING Y N 18 408 C3 C4 SING Y N 19 408 C7 C6 DOUB Y N 20 408 C4 C5 DOUB Y N 21 408 C6 C5 SING Y N 22 408 N H1 SING N N 23 408 N H2 SING N N 24 408 C11 H4 SING N N 25 408 C13 H5 SING N N 26 408 C14 H6 SING N N 27 408 C10 H7 SING N N 28 408 C2 H8 SING N N 29 408 C1 H9 SING N N 30 408 C1 H10 SING N N 31 408 C H11 SING N N 32 408 C H12 SING N N 33 408 C8 H13 SING N N 34 408 C7 H14 SING N N 35 408 C6 H15 SING N N 36 408 C5 H16 SING N N 37 408 C4 H17 SING N N 38 # # 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 408 SMILES ACDLabs 12.01 "FC(F)(F)c2ccc(OC(c1ccccc1)CCN)cc2" 408 InChI InChI 1.03 "InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1" 408 InChIKey InChI 1.03 WIQRCHMSJFFONW-OAHLLOKOSA-N 408 SMILES_CANONICAL CACTVS 3.385 "NCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2" 408 SMILES CACTVS 3.385 "NCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2" 408 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@@H](CCN)Oc2ccc(cc2)C(F)(F)F" 408 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(CCN)Oc2ccc(cc2)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 408 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" 408 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R)-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 408 "Create component" 2014-12-22 EBI 408 "Modify synonyms" 2015-03-12 EBI 408 "Initial release" 2015-03-18 RCSB 408 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 408 _pdbx_chem_comp_synonyms.name "(R)-Norfluoxetine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##