data_4KQ # _chem_comp.id 4KQ _chem_comp.name "2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 F3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2015-08-21 _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 502.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4KQ _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 5AVL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4KQ C20 C1 C 0 1 Y N N 46.681 17.594 -3.969 -5.925 1.579 -0.664 C20 4KQ 1 4KQ C24 C2 C 0 1 Y N N 47.168 15.297 -4.327 -5.558 -0.774 -0.290 C24 4KQ 2 4KQ C15 C3 C 0 1 Y N N 44.075 16.598 -3.168 -2.716 -0.314 -0.181 C15 4KQ 3 4KQ C17 C4 C 0 1 Y N N 44.208 15.226 -5.105 -3.083 2.041 -0.553 C17 4KQ 4 4KQ C21 C5 C 0 1 Y N N 48.021 17.926 -3.918 -7.285 1.353 -0.716 C21 4KQ 5 4KQ C23 C6 C 0 1 Y N N 48.513 15.612 -4.258 -6.921 -0.987 -0.333 C23 4KQ 6 4KQ C29 C7 C 0 1 Y N N 38.159 13.173 -3.936 3.086 2.038 -0.129 C29 4KQ 7 4KQ C30 C8 C 0 1 Y N N 36.839 13.035 -3.580 4.411 2.442 -0.093 C30 4KQ 8 4KQ C14 C9 C 0 1 Y N N 42.721 16.378 -3.071 -1.356 -0.090 -0.129 C14 4KQ 9 4KQ C18 C10 C 0 1 Y N N 42.852 14.992 -5.032 -1.723 2.260 -0.490 C18 4KQ 10 4KQ C19 C11 C 0 1 Y N N 46.236 16.299 -4.174 -5.051 0.515 -0.450 C19 4KQ 11 4KQ C16 C12 C 0 1 Y N N 44.830 16.026 -4.172 -3.588 0.752 -0.394 C16 4KQ 12 4KQ C2 C13 C 0 1 Y N N 37.956 15.558 -4.056 3.770 -0.237 0.233 C2 4KQ 13 4KQ C22 C14 C 0 1 Y N N 48.945 16.916 -4.058 -7.783 0.073 -0.551 C22 4KQ 14 4KQ C10 C15 C 0 1 Y N N 38.727 14.406 -4.174 2.761 0.708 0.032 C10 4KQ 15 4KQ C31 C16 C 0 1 Y N N 36.089 14.167 -3.466 5.419 1.518 0.098 C31 4KQ 16 4KQ C13 C17 C 0 1 Y N N 42.131 15.570 -4.009 -0.856 1.196 -0.283 C13 4KQ 17 4KQ C1 C18 C 0 1 Y N N 36.636 15.402 -3.700 5.110 0.176 0.257 C1 4KQ 18 4KQ C3 C19 C 0 1 N N N 38.331 16.978 -4.277 3.428 -1.659 0.418 C3 4KQ 19 4KQ C26 C20 C 0 1 N N N 51.002 16.890 -5.317 -9.844 -0.022 0.789 C26 4KQ 20 4KQ C6 C21 C 0 1 N N N 38.859 18.996 -6.411 1.635 -3.935 0.287 C6 4KQ 21 4KQ C7 C22 C 0 1 N N N 40.642 19.085 -4.636 4.061 -4.488 0.520 C7 4KQ 22 4KQ C8 C23 C 0 1 N N N 41.001 17.941 -6.705 2.957 -4.631 -1.717 C8 4KQ 23 4KQ C25 C24 C 0 1 N N N 50.390 17.262 -4.005 -9.270 -0.167 -0.596 C25 4KQ 24 4KQ C11 C25 C 0 1 N N N 40.148 14.286 -4.526 1.318 0.275 -0.007 C11 4KQ 25 4KQ C32 C26 C 0 1 N N N 34.702 13.987 -3.092 6.856 1.969 0.135 C32 4KQ 26 4KQ C5 C27 C 0 1 N N N 39.953 18.263 -5.685 3.004 -3.864 -0.393 C5 4KQ 27 4KQ O9 O1 O 0 1 N N N 37.624 17.872 -3.818 3.222 -2.094 1.533 O9 4KQ 28 4KQ O27 O2 O 0 1 N N N 50.396 16.629 -6.344 -9.120 0.247 1.718 O27 4KQ 29 4KQ O36 O3 O 0 1 N N N 35.855 16.521 -3.558 6.099 -0.733 0.451 O36 4KQ 30 4KQ O28 O4 O 0 1 N N N 52.350 16.868 -5.230 -11.160 -0.193 0.991 O28 4KQ 31 4KQ O12 O5 O 0 1 N N N 40.786 15.355 -3.865 0.484 1.415 -0.222 O12 4KQ 32 4KQ O4 O6 O 0 1 N N N 39.459 17.055 -5.086 3.345 -2.476 -0.650 O4 4KQ 33 4KQ F33 F1 F 0 1 N N N 34.341 12.726 -3.431 7.570 1.335 -0.887 F33 4KQ 34 4KQ F34 F2 F 0 1 N N N 34.476 14.271 -1.777 6.915 3.355 -0.047 F34 4KQ 35 4KQ F35 F3 F 0 1 N N N 33.819 14.731 -3.770 7.418 1.637 1.372 F35 4KQ 36 4KQ H1 H1 H 0 1 N N N 45.949 18.378 -3.844 -5.538 2.579 -0.793 H1 4KQ 37 4KQ H2 H2 H 0 1 N N N 46.853 14.278 -4.499 -4.886 -1.602 -0.120 H2 4KQ 38 4KQ H3 H3 H 0 1 N N N 44.559 17.233 -2.441 -3.104 -1.314 -0.061 H3 4KQ 39 4KQ H4 H4 H 0 1 N N N 44.787 14.779 -5.899 -3.757 2.870 -0.714 H4 4KQ 40 4KQ H5 H5 H 0 1 N N N 48.334 18.949 -3.772 -7.963 2.177 -0.886 H5 4KQ 41 4KQ H6 H6 H 0 1 N N N 49.245 14.825 -4.362 -7.314 -1.985 -0.209 H6 4KQ 42 4KQ H7 H7 H 0 1 N N N 38.770 12.288 -4.032 2.305 2.768 -0.279 H7 4KQ 43 4KQ H8 H8 H 0 1 N N N 36.410 12.061 -3.397 4.656 3.487 -0.216 H8 4KQ 44 4KQ H9 H9 H 0 1 N N N 42.140 16.828 -2.280 -0.679 -0.916 0.032 H9 4KQ 45 4KQ H10 H10 H 0 1 N N N 42.362 14.366 -5.764 -1.331 3.259 -0.614 H10 4KQ 46 4KQ H11 H11 H 0 1 N N N 38.059 19.257 -5.702 1.380 -4.977 0.480 H11 4KQ 47 4KQ H12 H12 H 0 1 N N N 39.267 19.914 -6.858 1.669 -3.389 1.229 H12 4KQ 48 4KQ H13 H13 H 0 1 N N N 38.450 18.353 -7.204 0.882 -3.491 -0.364 H13 4KQ 49 4KQ H14 H14 H 0 1 N N N 39.921 19.357 -3.851 3.805 -5.530 0.713 H14 4KQ 50 4KQ H15 H15 H 0 1 N N N 41.463 18.502 -4.194 5.036 -4.437 0.036 H15 4KQ 51 4KQ H16 H16 H 0 1 N N N 41.047 19.999 -5.094 4.095 -3.941 1.463 H16 4KQ 52 4KQ H17 H17 H 0 1 N N N 41.829 17.401 -6.223 2.204 -4.186 -2.367 H17 4KQ 53 4KQ H18 H18 H 0 1 N N N 40.563 17.312 -7.494 3.932 -4.580 -2.201 H18 4KQ 54 4KQ H19 H19 H 0 1 N N N 41.380 18.874 -7.148 2.701 -5.673 -1.523 H19 4KQ 55 4KQ H20 H20 H 0 1 N N N 50.878 16.703 -3.193 -9.735 0.562 -1.260 H20 4KQ 56 4KQ H21 H21 H 0 1 N N N 50.509 18.341 -3.830 -9.465 -1.173 -0.967 H21 4KQ 57 4KQ H22 H22 H 0 1 N N N 40.551 13.323 -4.179 1.175 -0.438 -0.818 H22 4KQ 58 4KQ H23 H23 H 0 1 N N N 40.284 14.370 -5.614 1.054 -0.195 0.941 H23 4KQ 59 4KQ H24 H24 H 0 1 N N N 36.397 17.298 -3.632 6.441 -1.122 -0.366 H24 4KQ 60 4KQ H25 H25 H 0 1 N N N 52.718 16.625 -6.071 -11.482 -0.090 1.897 H25 4KQ 61 # 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 4KQ C8 C5 SING N N 1 4KQ C6 C5 SING N N 2 4KQ O27 C26 DOUB N N 3 4KQ C5 O4 SING N N 4 4KQ C5 C7 SING N N 5 4KQ C26 O28 SING N N 6 4KQ C26 C25 SING N N 7 4KQ C17 C18 DOUB Y N 8 4KQ C17 C16 SING Y N 9 4KQ O4 C3 SING N N 10 4KQ C18 C13 SING Y N 11 4KQ C11 C10 SING N N 12 4KQ C11 O12 SING N N 13 4KQ C24 C23 DOUB Y N 14 4KQ C24 C19 SING Y N 15 4KQ C3 C2 SING N N 16 4KQ C3 O9 DOUB N N 17 4KQ C23 C22 SING Y N 18 4KQ C19 C16 SING N N 19 4KQ C19 C20 DOUB Y N 20 4KQ C10 C2 DOUB Y N 21 4KQ C10 C29 SING Y N 22 4KQ C16 C15 DOUB Y N 23 4KQ C22 C25 SING N N 24 4KQ C22 C21 DOUB Y N 25 4KQ C2 C1 SING Y N 26 4KQ C13 O12 SING N N 27 4KQ C13 C14 DOUB Y N 28 4KQ C20 C21 SING Y N 29 4KQ C29 C30 DOUB Y N 30 4KQ F35 C32 SING N N 31 4KQ C1 O36 SING N N 32 4KQ C1 C31 DOUB Y N 33 4KQ C30 C31 SING Y N 34 4KQ C31 C32 SING N N 35 4KQ F33 C32 SING N N 36 4KQ C15 C14 SING Y N 37 4KQ C32 F34 SING N N 38 4KQ C20 H1 SING N N 39 4KQ C24 H2 SING N N 40 4KQ C15 H3 SING N N 41 4KQ C17 H4 SING N N 42 4KQ C21 H5 SING N N 43 4KQ C23 H6 SING N N 44 4KQ C29 H7 SING N N 45 4KQ C30 H8 SING N N 46 4KQ C14 H9 SING N N 47 4KQ C18 H10 SING N N 48 4KQ C6 H11 SING N N 49 4KQ C6 H12 SING N N 50 4KQ C6 H13 SING N N 51 4KQ C7 H14 SING N N 52 4KQ C7 H15 SING N N 53 4KQ C7 H16 SING N N 54 4KQ C8 H17 SING N N 55 4KQ C8 H18 SING N N 56 4KQ C8 H19 SING N N 57 4KQ C25 H20 SING N N 58 4KQ C25 H21 SING N N 59 4KQ C11 H22 SING N N 60 4KQ C11 H23 SING N N 61 4KQ O36 H24 SING N N 62 4KQ O28 H25 SING N N 63 # 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 4KQ InChI InChI 1.03 "InChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32)" 4KQ InChIKey InChI 1.03 XWHRMVBUKJEZFY-UHFFFAOYSA-N 4KQ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F" 4KQ SMILES CACTVS 3.385 "CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F" 4KQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)c1c(ccc(c1O)C(F)(F)F)COc2ccc(cc2)c3ccc(cc3)CC(=O)O" 4KQ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)c1c(ccc(c1O)C(F)(F)F)COc2ccc(cc2)c3ccc(cc3)CC(=O)O" # 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 4KQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4KQ "Create component" 2015-06-18 PDBJ 4KQ "Initial release" 2015-08-26 RCSB #