data_A6E # _chem_comp.id A6E _chem_comp.name "3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 F N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 269.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6E _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 5ORW _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 A6E C12 C1 C 0 1 Y N N -12.035 15.528 -20.194 5.362 -1.135 -0.070 C12 A6E 1 A6E C11 C2 C 0 1 Y N N -11.117 14.523 -19.948 4.044 -1.516 0.093 C11 A6E 2 A6E C10 C3 C 0 1 N N N -11.794 12.930 -16.727 -3.966 1.360 0.545 C10 A6E 3 A6E C9 C4 C 0 1 N N N -13.129 12.798 -16.035 -4.877 1.190 -0.675 C9 A6E 4 A6E C8 C5 C 0 1 N N N -11.840 11.480 -14.121 -4.214 -1.554 -0.454 C8 A6E 5 A6E C7 C6 C 0 1 N N N -10.589 11.685 -14.945 -3.371 -1.106 0.744 C7 A6E 6 A6E C4 C7 C 0 1 N N N -9.341 12.373 -19.328 0.762 0.106 0.233 C4 A6E 7 A6E C5 C8 C 0 1 N N N -10.485 11.521 -18.761 -0.628 -0.503 0.426 C5 A6E 8 A6E C6 C9 C 0 1 N N N -10.254 11.121 -17.337 -1.663 0.593 0.409 C6 A6E 9 A6E C3 C10 C 0 1 Y N N -10.255 14.625 -18.878 3.040 -0.559 0.088 C3 A6E 10 A6E C2 C11 C 0 1 Y N N -10.300 15.724 -18.049 3.361 0.780 -0.080 C2 A6E 11 A6E C1 C12 C 0 1 Y N N -11.217 16.734 -18.288 4.680 1.158 -0.243 C1 A6E 12 A6E O1 O1 O 0 1 N N N -9.476 10.205 -17.045 -1.322 1.747 0.258 O1 A6E 13 A6E N N1 N 0 1 N N N -10.874 11.834 -16.376 -2.967 0.290 0.562 N A6E 14 A6E S S1 S 0 1 N N N -12.970 12.871 -14.249 -5.653 -0.452 -0.602 S A6E 15 A6E O O2 O 0 1 N N N -9.309 13.591 -18.569 1.743 -0.933 0.248 O A6E 16 A6E C C13 C 0 1 Y N N -12.056 16.604 -19.357 5.681 0.202 -0.238 C A6E 17 A6E F F1 F 0 1 N N N -12.947 17.588 -19.596 6.970 0.573 -0.397 F A6E 18 A6E H1 H1 H 0 1 N N N -12.718 15.462 -21.028 6.144 -1.880 -0.062 H1 A6E 19 A6E H2 H2 H 0 1 N N N -11.076 13.659 -20.594 3.796 -2.559 0.224 H2 A6E 20 A6E H3 H3 H 0 1 N N N -11.335 13.885 -16.432 -3.463 2.326 0.491 H3 A6E 21 A6E H4 H4 H 0 1 N N N -11.957 12.921 -17.815 -4.565 1.313 1.455 H4 A6E 22 A6E H5 H5 H 0 1 N N N -13.784 13.617 -16.367 -5.649 1.959 -0.665 H5 A6E 23 A6E H6 H6 H 0 1 N N N -13.579 11.833 -16.312 -4.286 1.275 -1.587 H6 A6E 24 A6E H7 H7 H 0 1 N N N -12.353 10.573 -14.474 -3.616 -1.498 -1.364 H7 A6E 25 A6E H8 H8 H 0 1 N N N -11.553 11.352 -13.067 -4.551 -2.579 -0.301 H8 A6E 26 A6E H9 H9 H 0 1 N N N -9.929 10.816 -14.806 -3.958 -1.198 1.657 H9 A6E 27 A6E H10 H10 H 0 1 N N N -10.079 12.593 -14.591 -2.483 -1.734 0.817 H10 A6E 28 A6E H11 H11 H 0 1 N N N -8.385 11.839 -19.225 0.801 0.628 -0.723 H11 A6E 29 A6E H12 H12 H 0 1 N N N -9.525 12.594 -20.390 0.965 0.810 1.040 H12 A6E 30 A6E H13 H13 H 0 1 N N N -11.418 12.101 -18.817 -0.832 -1.207 -0.381 H13 A6E 31 A6E H14 H14 H 0 1 N N N -10.582 10.611 -19.371 -0.667 -1.025 1.382 H14 A6E 32 A6E H15 H15 H 0 1 N N N -9.620 15.798 -17.213 2.580 1.526 -0.085 H15 A6E 33 A6E H16 H16 H 0 1 N N N -11.267 17.601 -17.646 4.930 2.201 -0.374 H16 A6E 34 # 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 A6E C12 C11 DOUB Y N 1 A6E C12 C SING Y N 2 A6E C11 C3 SING Y N 3 A6E F C SING N N 4 A6E C C1 DOUB Y N 5 A6E C4 C5 SING N N 6 A6E C4 O SING N N 7 A6E C3 O SING N N 8 A6E C3 C2 DOUB Y N 9 A6E C5 C6 SING N N 10 A6E C1 C2 SING Y N 11 A6E C6 O1 DOUB N N 12 A6E C6 N SING N N 13 A6E C10 N SING N N 14 A6E C10 C9 SING N N 15 A6E N C7 SING N N 16 A6E C9 S SING N N 17 A6E C7 C8 SING N N 18 A6E S C8 SING N N 19 A6E C12 H1 SING N N 20 A6E C11 H2 SING N N 21 A6E C10 H3 SING N N 22 A6E C10 H4 SING N N 23 A6E C9 H5 SING N N 24 A6E C9 H6 SING N N 25 A6E C8 H7 SING N N 26 A6E C8 H8 SING N N 27 A6E C7 H9 SING N N 28 A6E C7 H10 SING N N 29 A6E C4 H11 SING N N 30 A6E C4 H12 SING N N 31 A6E C5 H13 SING N N 32 A6E C5 H14 SING N N 33 A6E C2 H15 SING N N 34 A6E C1 H16 SING N N 35 # 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 A6E InChI InChI 1.03 "InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)17-8-5-13(16)15-6-9-18-10-7-15/h1-4H,5-10H2" A6E InChIKey InChI 1.03 WKRDDFLIYSQAFI-UHFFFAOYSA-N A6E SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(OCCC(=O)N2CCSCC2)cc1" A6E SMILES CACTVS 3.385 "Fc1ccc(OCCC(=O)N2CCSCC2)cc1" A6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1OCCC(=O)N2CCSCC2)F" A6E SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1OCCC(=O)N2CCSCC2)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 A6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A6E "Create component" 2017-08-16 EBI A6E "Initial release" 2017-11-01 RCSB #