data_405 # _chem_comp.id 405 _chem_comp.name "(3S)-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 "(S)-Norfluoxetine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-22 _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 295.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 405 _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 405 F2 F1 F 0 1 N N N 4.775 22.288 67.210 4.652 1.692 -0.911 F2 405 1 405 C15 C1 C 0 1 N N N 4.320 23.492 66.888 4.399 0.485 -0.251 C15 405 2 405 F F2 F 0 1 N N N 3.328 23.750 67.743 4.791 -0.583 -1.066 F 405 3 405 F1 F3 F 0 1 N N N 3.751 23.359 65.692 5.121 0.447 0.946 F1 405 4 405 C12 C2 C 0 1 Y N N 5.394 24.529 66.905 2.926 0.374 0.046 C12 405 5 405 C11 C3 C 0 1 Y N N 6.370 24.554 65.916 2.423 0.868 1.236 C11 405 6 405 C10 C4 C 0 1 Y N N 7.369 25.512 65.923 1.073 0.769 1.511 C10 405 7 405 C13 C5 C 0 1 Y N N 5.461 25.469 67.927 2.078 -0.216 -0.873 C13 405 8 405 C14 C6 C 0 1 Y N N 6.453 26.433 67.945 0.727 -0.318 -0.603 C14 405 9 405 C9 C7 C 0 1 Y N N 7.422 26.445 66.950 0.221 0.172 0.592 C9 405 10 405 O O1 O 0 1 N N N 8.411 27.409 66.988 -1.107 0.073 0.861 O 405 11 405 C6 C8 C 0 1 N N S 9.722 26.947 67.368 -1.942 -0.441 -0.179 C6 405 12 405 C7 C9 C 0 1 N N N 10.670 28.144 67.235 -2.228 -1.921 0.080 C7 405 13 405 C8 C10 C 0 1 N N N 11.128 28.398 65.812 -0.924 -2.717 -0.018 C8 405 14 405 N N1 N 0 1 N N N 10.675 29.686 65.287 -1.198 -4.138 0.231 N 405 15 405 C3 C11 C 0 1 Y N N 9.688 26.357 68.755 -3.241 0.324 -0.204 C3 405 16 405 C2 C12 C 0 1 Y N N 9.985 25.012 68.953 -3.872 0.575 -1.408 C2 405 17 405 C1 C13 C 0 1 Y N N 9.912 24.449 70.217 -5.063 1.276 -1.431 C1 405 18 405 C4 C14 C 0 1 Y N N 9.262 27.109 69.848 -3.803 0.770 0.978 C4 405 19 405 C5 C15 C 0 1 Y N N 9.183 26.543 71.111 -4.994 1.472 0.955 C5 405 20 405 C C16 C 0 1 Y N N 9.511 25.213 71.298 -5.622 1.727 -0.250 C 405 21 405 H1 H1 H 0 1 N N N 6.349 23.814 65.129 3.086 1.333 1.950 H1 405 22 405 H2 H2 H 0 1 N N N 8.105 25.534 65.133 0.681 1.155 2.440 H2 405 23 405 H3 H3 H 0 1 N N N 4.727 25.446 68.719 2.473 -0.598 -1.803 H3 405 24 405 H4 H4 H 0 1 N N N 6.474 27.174 68.730 0.066 -0.780 -1.321 H4 405 25 405 H5 H5 H 0 1 N N N 10.052 26.168 66.665 -1.437 -0.331 -1.138 H5 405 26 405 H6 H6 H 0 1 N N N 11.557 27.956 67.858 -2.652 -2.040 1.077 H6 405 27 405 H7 H7 H 0 1 N N N 10.150 29.042 67.599 -2.935 -2.290 -0.662 H7 405 28 405 H8 H8 H 0 1 N N N 10.732 27.598 65.168 -0.500 -2.598 -1.015 H8 405 29 405 H9 H9 H 0 1 N N N 12.228 28.377 65.789 -0.217 -2.348 0.725 H9 405 30 405 H10 H10 H 0 1 N N N 11.005 29.799 64.350 -0.353 -4.685 0.172 H10 405 31 405 H11 H11 H 0 1 N N N 9.675 29.716 65.294 -1.651 -4.268 1.123 H11 405 32 405 H13 H13 H 0 1 N N N 10.276 24.400 68.112 -3.435 0.223 -2.330 H13 405 33 405 H14 H14 H 0 1 N N N 10.169 23.410 70.359 -5.556 1.473 -2.371 H14 405 34 405 H15 H15 H 0 1 N N N 8.990 28.145 69.710 -3.312 0.570 1.918 H15 405 35 405 H16 H16 H 0 1 N N N 8.864 27.142 71.951 -5.433 1.820 1.878 H16 405 36 405 H17 H17 H 0 1 N N N 9.454 24.773 72.283 -6.553 2.276 -0.268 H17 405 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 405 N C8 SING N N 1 405 F1 C15 SING N N 2 405 C8 C7 SING N N 3 405 C11 C10 DOUB Y N 4 405 C11 C12 SING Y N 5 405 C10 C9 SING Y N 6 405 C15 C12 SING N N 7 405 C15 F2 SING N N 8 405 C15 F SING N N 9 405 C12 C13 DOUB Y N 10 405 C9 O SING N N 11 405 C9 C14 DOUB Y N 12 405 O C6 SING N N 13 405 C7 C6 SING N N 14 405 C6 C3 SING N N 15 405 C13 C14 SING Y N 16 405 C3 C2 DOUB Y N 17 405 C3 C4 SING Y N 18 405 C2 C1 SING Y N 19 405 C4 C5 DOUB Y N 20 405 C1 C DOUB Y N 21 405 C5 C SING Y N 22 405 C11 H1 SING N N 23 405 C10 H2 SING N N 24 405 C13 H3 SING N N 25 405 C14 H4 SING N N 26 405 C6 H5 SING N N 27 405 C7 H6 SING N N 28 405 C7 H7 SING N N 29 405 C8 H8 SING N N 30 405 C8 H9 SING N N 31 405 N H10 SING N N 32 405 N H11 SING N N 33 405 C2 H13 SING N N 34 405 C1 H14 SING N N 35 405 C4 H15 SING N N 36 405 C5 H16 SING N N 37 405 C 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 405 SMILES ACDLabs 12.01 "FC(F)(F)c2ccc(OC(c1ccccc1)CCN)cc2" 405 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-/m0/s1" 405 InChIKey InChI 1.03 WIQRCHMSJFFONW-HNNXBMFYSA-N 405 SMILES_CANONICAL CACTVS 3.385 "NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2" 405 SMILES CACTVS 3.385 "NCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2" 405 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H](CCN)Oc2ccc(cc2)C(F)(F)F" 405 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 405 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" 405 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-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 405 "Create component" 2014-12-22 EBI 405 "Modify synonyms" 2015-03-12 EBI 405 "Initial release" 2015-03-18 RCSB 405 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 405 _pdbx_chem_comp_synonyms.name "(S)-Norfluoxetine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##