data_EGW # _chem_comp.id EGW _chem_comp.name "4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-20 _chem_comp.pdbx_modified_date 2018-05-18 _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 418.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EGW _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 6G0W _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 EGW C C1 C 0 1 N N N 7.940 -12.734 -19.296 -5.211 -3.368 -0.628 C EGW 1 EGW O O1 O 0 1 N N N 7.395 -13.106 -18.263 -5.971 -3.395 -1.577 O EGW 2 EGW O1 O2 O 0 1 N N N 13.572 -12.971 -19.263 -3.814 1.531 1.705 O1 EGW 3 EGW C1 C2 C 0 1 Y N N 9.418 -12.789 -19.392 -4.843 -2.078 -0.014 C1 EGW 4 EGW N N1 N 0 1 N N N 7.263 -12.307 -20.355 -4.708 -4.517 -0.135 N EGW 5 EGW C10 C3 C 0 1 Y N N 14.958 -11.312 -20.212 -2.009 1.641 0.164 C10 EGW 6 EGW C11 C4 C 0 1 N N N 16.643 -9.826 -21.270 -0.122 1.742 -1.458 C11 EGW 7 EGW C12 C5 C 0 1 N N N 18.211 -11.629 -20.752 1.946 2.311 -0.279 C12 EGW 8 EGW C13 C6 C 0 1 N N N 19.719 -11.677 -20.707 2.889 1.263 0.322 C13 EGW 9 EGW C14 C7 C 0 1 N N N 20.255 -11.856 -22.114 3.795 0.708 -0.779 C14 EGW 10 EGW C15 C8 C 0 1 N N N 19.869 -10.622 -22.928 2.940 0.030 -1.852 C15 EGW 11 EGW C16 C9 C 0 1 N N N 18.355 -10.390 -22.937 1.998 1.063 -2.477 C16 EGW 12 EGW C17 C10 C 0 1 Y N N 19.825 -13.186 -22.709 4.747 -0.299 -0.186 C17 EGW 13 EGW C18 C11 C 0 1 Y N N 20.229 -14.370 -22.112 6.111 -0.094 -0.271 C18 EGW 14 EGW C19 C12 C 0 1 Y N N 19.867 -15.597 -22.638 6.985 -1.016 0.273 C19 EGW 15 EGW C2 C13 C 0 1 Y N N 10.070 -13.875 -18.825 -5.367 -0.886 -0.520 C2 EGW 16 EGW C20 C14 C 0 1 Y N N 19.095 -15.616 -23.764 6.493 -2.146 0.904 C20 EGW 17 EGW C21 C15 C 0 1 Y N N 18.649 -14.483 -24.375 5.126 -2.351 0.988 C21 EGW 18 EGW C22 C16 C 0 1 Y N N 19.027 -13.263 -23.845 4.254 -1.424 0.448 C22 EGW 19 EGW C23 C17 C 0 1 Y N N 11.557 -11.812 -19.909 -3.633 -0.839 1.651 C23 EGW 20 EGW C24 C18 C 0 1 Y N N 10.175 -11.766 -19.948 -3.974 -2.045 1.080 C24 EGW 21 EGW C3 C19 C 0 1 Y N N 11.447 -13.928 -18.784 -5.022 0.316 0.056 C3 EGW 22 EGW C4 C20 C 0 1 Y N N 12.189 -12.893 -19.321 -4.152 0.345 1.140 C4 EGW 23 EGW C5 C21 C 0 1 Y N N 14.308 -11.809 -19.097 -2.724 2.182 1.220 C5 EGW 24 EGW C6 C22 C 0 1 Y N N 14.501 -11.250 -17.848 -2.328 3.388 1.782 C6 EGW 25 EGW C7 C23 C 0 1 Y N N 15.398 -10.203 -17.714 -1.220 4.054 1.292 C7 EGW 26 EGW C8 C24 C 0 1 Y N N 16.082 -9.718 -18.814 -0.500 3.524 0.241 C8 EGW 27 EGW C9 C25 C 0 1 Y N N 15.868 -10.268 -20.071 -0.891 2.312 -0.331 C9 EGW 28 EGW F F1 F 0 1 N N N 18.815 -16.816 -24.336 7.346 -3.048 1.435 F EGW 29 EGW N1 N2 N 0 1 N N N 17.726 -10.543 -21.614 1.224 1.707 -1.407 N1 EGW 30 EGW O2 O3 O 0 1 N N N 16.236 -8.907 -21.958 -0.705 1.305 -2.431 O2 EGW 31 EGW H1 H1 H 0 1 N N N 6.264 -12.279 -20.332 -4.953 -5.365 -0.536 H1 EGW 32 EGW H2 H2 H 0 1 N N N 7.752 -12.013 -21.176 -4.101 -4.496 0.622 H2 EGW 33 EGW H3 H3 H 0 1 N N N 14.761 -11.732 -21.187 -2.314 0.701 -0.272 H3 EGW 34 EGW H4 H4 H 0 1 N N N 17.829 -11.472 -19.732 1.233 2.638 0.478 H4 EGW 35 EGW H5 H5 H 0 1 N N N 17.836 -12.587 -21.141 2.525 3.166 -0.629 H5 EGW 36 EGW H6 H6 H 0 1 N N N 20.042 -12.522 -20.080 3.500 1.725 1.097 H6 EGW 37 EGW H7 H7 H 0 1 N N N 20.104 -10.738 -20.283 2.303 0.452 0.755 H7 EGW 38 EGW H8 H8 H 0 1 N N N 21.353 -11.869 -22.046 4.362 1.523 -1.229 H8 EGW 39 EGW H9 H9 H 0 1 N N N 20.213 -10.758 -23.964 3.587 -0.386 -2.625 H9 EGW 40 EGW H10 H10 H 0 1 N N N 20.361 -9.740 -22.491 2.354 -0.770 -1.399 H10 EGW 41 EGW H11 H11 H 0 1 N N N 18.162 -9.369 -23.298 2.581 1.815 -3.009 H11 EGW 42 EGW H12 H12 H 0 1 N N N 17.896 -11.115 -23.626 1.319 0.567 -3.171 H12 EGW 43 EGW H13 H13 H 0 1 N N N 20.837 -14.334 -21.220 6.494 0.788 -0.764 H13 EGW 44 EGW H14 H14 H 0 1 N N N 20.187 -16.516 -22.170 8.051 -0.855 0.206 H14 EGW 45 EGW H15 H15 H 0 1 N N N 9.492 -14.688 -18.411 -6.043 -0.907 -1.363 H15 EGW 46 EGW H16 H16 H 0 1 N N N 18.017 -14.536 -25.249 4.742 -3.230 1.484 H16 EGW 47 EGW H17 H17 H 0 1 N N N 18.696 -12.353 -24.323 3.188 -1.584 0.514 H17 EGW 48 EGW H18 H18 H 0 1 N N N 12.139 -11.008 -20.335 -2.961 -0.813 2.496 H18 EGW 49 EGW H19 H19 H 0 1 N N N 9.680 -10.927 -20.415 -3.570 -2.964 1.477 H19 EGW 50 EGW H20 H20 H 0 1 N N N 11.944 -14.775 -18.334 -5.427 1.238 -0.335 H20 EGW 51 EGW H21 H21 H 0 1 N N N 13.961 -11.623 -16.990 -2.888 3.807 2.605 H21 EGW 52 EGW H22 H22 H 0 1 N N N 15.565 -9.762 -16.742 -0.917 4.992 1.733 H22 EGW 53 EGW H23 H23 H 0 1 N N N 16.786 -8.908 -18.695 0.365 4.047 -0.140 H23 EGW 54 # 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 EGW C21 C22 DOUB Y N 1 EGW C21 C20 SING Y N 2 EGW F C20 SING N N 3 EGW C22 C17 SING Y N 4 EGW C20 C19 DOUB Y N 5 EGW C16 C15 SING N N 6 EGW C16 N1 SING N N 7 EGW C15 C14 SING N N 8 EGW C17 C14 SING N N 9 EGW C17 C18 DOUB Y N 10 EGW C19 C18 SING Y N 11 EGW C14 C13 SING N N 12 EGW O2 C11 DOUB N N 13 EGW N1 C11 SING N N 14 EGW N1 C12 SING N N 15 EGW C11 C9 SING N N 16 EGW C12 C13 SING N N 17 EGW N C SING N N 18 EGW C10 C9 DOUB Y N 19 EGW C10 C5 SING Y N 20 EGW C9 C8 SING Y N 21 EGW C24 C23 DOUB Y N 22 EGW C24 C1 SING Y N 23 EGW C23 C4 SING Y N 24 EGW C1 C SING N N 25 EGW C1 C2 DOUB Y N 26 EGW C4 O1 SING N N 27 EGW C4 C3 DOUB Y N 28 EGW C O DOUB N N 29 EGW O1 C5 SING N N 30 EGW C5 C6 DOUB Y N 31 EGW C2 C3 SING Y N 32 EGW C8 C7 DOUB Y N 33 EGW C6 C7 SING Y N 34 EGW N H1 SING N N 35 EGW N H2 SING N N 36 EGW C10 H3 SING N N 37 EGW C12 H4 SING N N 38 EGW C12 H5 SING N N 39 EGW C13 H6 SING N N 40 EGW C13 H7 SING N N 41 EGW C14 H8 SING N N 42 EGW C15 H9 SING N N 43 EGW C15 H10 SING N N 44 EGW C16 H11 SING N N 45 EGW C16 H12 SING N N 46 EGW C18 H13 SING N N 47 EGW C19 H14 SING N N 48 EGW C2 H15 SING N N 49 EGW C21 H16 SING N N 50 EGW C22 H17 SING N N 51 EGW C23 H18 SING N N 52 EGW C24 H19 SING N N 53 EGW C3 H20 SING N N 54 EGW C6 H21 SING N N 55 EGW C7 H22 SING N N 56 EGW C8 H23 SING N N 57 # 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 EGW InChI InChI 1.03 "InChI=1S/C25H23FN2O3/c26-21-8-4-17(5-9-21)18-12-14-28(15-13-18)25(30)20-2-1-3-23(16-20)31-22-10-6-19(7-11-22)24(27)29/h1-11,16,18H,12-15H2,(H2,27,29)" EGW InChIKey InChI 1.03 GKQVMMKXPPAKMY-UHFFFAOYSA-N EGW SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1" EGW SMILES CACTVS 3.385 "NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)cc4)cc1" EGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(CC3)c4ccc(cc4)F" EGW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(CC3)c4ccc(cc4)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 EGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]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 EGW "Create component" 2018-03-20 RCSB EGW "Initial release" 2018-05-23 RCSB #