data_E5W # _chem_comp.id E5W _chem_comp.name "3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-20 _chem_comp.pdbx_modified_date 2018-04-13 _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 322.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5W _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 6FT4 _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 E5W C4 C1 C 0 1 N N N 32.212 29.568 12.078 -4.159 -0.862 2.347 C4 E5W 1 E5W C14 C2 C 0 1 N N N 33.052 25.299 6.328 4.113 -1.738 0.434 C14 E5W 2 E5W C5 C3 C 0 1 N N N 36.002 31.737 9.372 -3.329 -0.622 -2.684 C5 E5W 3 E5W C6 C4 C 0 1 Y N N 34.920 28.765 10.577 -2.204 0.435 0.105 C6 E5W 4 E5W C11 C5 C 0 1 Y N N 35.001 27.878 11.679 -2.231 1.748 -0.358 C11 E5W 5 E5W C7 C6 C 0 1 Y N N 35.407 28.361 9.339 -1.083 -0.038 0.785 C7 E5W 6 E5W C8 C7 C 0 1 Y N N 35.978 27.090 9.160 -0.001 0.794 0.993 C8 E5W 7 E5W C9 C8 C 0 1 Y N N 36.059 26.221 10.256 -0.025 2.096 0.529 C9 E5W 8 E5W C10 C9 C 0 1 Y N N 35.568 26.623 11.491 -1.140 2.576 -0.145 C10 E5W 9 E5W C12 C10 C 0 1 N N N 36.456 26.656 7.738 1.210 0.281 1.729 C12 E5W 10 E5W C13 C11 C 0 1 N N N 34.255 25.543 7.283 3.233 -1.022 1.461 C13 E5W 11 E5W N1 N1 N 0 1 Y N N 32.919 31.785 11.156 -5.106 -1.738 0.191 N1 E5W 12 E5W N2 N2 N 0 1 N N N 35.325 26.470 6.753 2.155 -0.304 0.768 N2 E5W 13 E5W C3 C12 C 0 1 Y N N 33.119 30.448 11.289 -4.235 -1.034 0.852 C3 E5W 14 E5W O1 O1 O 0 1 Y N N 33.956 32.260 10.462 -4.917 -1.686 -1.001 O1 E5W 15 E5W C1 C13 C 0 1 Y N N 34.787 31.325 10.165 -3.863 -0.918 -1.307 C1 E5W 16 E5W C2 C14 C 0 1 Y N N 34.319 30.130 10.705 -3.369 -0.457 -0.119 C2 E5W 17 E5W O2 O2 O 0 1 N N N 35.611 25.798 12.567 -1.160 3.856 -0.600 O2 E5W 18 E5W C15 C15 C 0 1 N N N 33.464 25.114 4.880 4.701 -0.707 -0.533 C15 E5W 19 E5W C16 C16 C 0 1 N N N 34.630 26.018 4.506 3.560 0.061 -1.205 C16 E5W 20 E5W C17 C17 C 0 1 N N N 35.797 25.901 5.482 2.695 0.724 -0.131 C17 E5W 21 E5W F1 F1 F 0 1 N N N 32.428 25.362 4.080 5.463 -1.361 -1.508 F1 E5W 22 E5W F2 F2 F 0 1 N N N 33.720 23.879 4.687 5.513 0.187 0.174 F2 E5W 23 E5W H1 H1 H 0 1 N N N 31.398 30.170 12.507 -3.524 -1.641 2.770 H1 E5W 24 E5W H2 H2 H 0 1 N N N 31.788 28.795 11.420 -3.737 0.116 2.579 H2 E5W 25 E5W H3 H3 H 0 1 N N N 32.780 29.089 12.889 -5.159 -0.937 2.773 H3 E5W 26 E5W H4 H4 H 0 1 N N N 32.375 26.164 6.391 4.921 -2.258 0.947 H4 E5W 27 E5W H5 H5 H 0 1 N N N 32.522 24.394 6.659 3.512 -2.457 -0.122 H5 E5W 28 E5W H6 H6 H 0 1 N N N 35.963 32.819 9.176 -3.938 -1.135 -3.428 H6 E5W 29 E5W H7 H7 H 0 1 N N N 36.911 31.500 9.945 -3.364 0.453 -2.864 H7 E5W 30 E5W H8 H8 H 0 1 N N N 36.018 31.192 8.417 -2.298 -0.968 -2.757 H8 E5W 31 E5W H9 H9 H 0 1 N N N 34.628 28.172 12.649 -3.099 2.119 -0.882 H9 E5W 32 E5W H10 H10 H 0 1 N N N 35.345 29.037 8.499 -1.061 -1.054 1.149 H10 E5W 33 E5W H11 H11 H 0 1 N N N 36.501 25.243 10.141 0.823 2.743 0.694 H11 E5W 34 E5W H12 H12 H 0 1 N N N 36.999 25.704 7.829 1.691 1.105 2.256 H12 E5W 35 E5W H13 H13 H 0 1 N N N 37.134 27.429 7.348 0.904 -0.480 2.447 H13 E5W 36 E5W H14 H14 H 0 1 N N N 33.865 25.974 8.217 2.800 -1.755 2.142 H14 E5W 37 E5W H15 H15 H 0 1 N N N 34.723 24.570 7.495 3.837 -0.313 2.026 H15 E5W 38 E5W H17 H17 H 0 1 N N N 35.234 26.238 13.319 -0.818 3.959 -1.498 H17 E5W 39 E5W H18 H18 H 0 1 N N N 34.982 25.742 3.501 3.973 0.826 -1.863 H18 E5W 40 E5W H19 H19 H 0 1 N N N 34.280 27.061 4.499 2.950 -0.630 -1.788 H19 E5W 41 E5W H20 H20 H 0 1 N N N 36.077 24.846 5.617 1.873 1.260 -0.605 H20 E5W 42 E5W H21 H21 H 0 1 N N N 36.664 26.466 5.110 3.303 1.425 0.442 H21 E5W 43 # 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 E5W F1 C15 SING N N 1 E5W C16 C15 SING N N 2 E5W C16 C17 SING N N 3 E5W F2 C15 SING N N 4 E5W C15 C14 SING N N 5 E5W C17 N2 SING N N 6 E5W C14 C13 SING N N 7 E5W N2 C13 SING N N 8 E5W N2 C12 SING N N 9 E5W C12 C8 SING N N 10 E5W C8 C7 DOUB Y N 11 E5W C8 C9 SING Y N 12 E5W C7 C6 SING Y N 13 E5W C5 C1 SING N N 14 E5W C1 O1 SING Y N 15 E5W C1 C2 DOUB Y N 16 E5W C9 C10 DOUB Y N 17 E5W O1 N1 SING Y N 18 E5W C6 C2 SING N N 19 E5W C6 C11 DOUB Y N 20 E5W C2 C3 SING Y N 21 E5W N1 C3 DOUB Y N 22 E5W C3 C4 SING N N 23 E5W C10 C11 SING Y N 24 E5W C10 O2 SING N N 25 E5W C4 H1 SING N N 26 E5W C4 H2 SING N N 27 E5W C4 H3 SING N N 28 E5W C14 H4 SING N N 29 E5W C14 H5 SING N N 30 E5W C5 H6 SING N N 31 E5W C5 H7 SING N N 32 E5W C5 H8 SING N N 33 E5W C11 H9 SING N N 34 E5W C7 H10 SING N N 35 E5W C9 H11 SING N N 36 E5W C12 H12 SING N N 37 E5W C12 H13 SING N N 38 E5W C13 H14 SING N N 39 E5W C13 H15 SING N N 40 E5W O2 H17 SING N N 41 E5W C16 H18 SING N N 42 E5W C16 H19 SING N N 43 E5W C17 H20 SING N N 44 E5W C17 H21 SING N N 45 # 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 E5W InChI InChI 1.03 "InChI=1S/C17H20F2N2O2/c1-11-16(12(2)23-20-11)14-7-13(8-15(22)9-14)10-21-5-3-17(18,19)4-6-21/h7-9,22H,3-6,10H2,1-2H3" E5W InChIKey InChI 1.03 ASWANVCVFDVNLN-UHFFFAOYSA-N E5W SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2" E5W SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2" E5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F)F" E5W SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(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 E5W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5W "Create component" 2018-02-20 EBI E5W "Initial release" 2018-04-18 RCSB #