data_MGZ # _chem_comp.id MGZ _chem_comp.name "(2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 Cl F3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Metaglidasen _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 330.686 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MGZ _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 4PVU _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 MGZ C2 C2 C 0 1 Y N N 37.093 -6.946 42.717 4.722 0.978 0.142 C2 MGZ 1 MGZ C3 C3 C 0 1 Y N N 35.868 -7.499 42.389 4.439 0.060 1.138 C3 MGZ 2 MGZ CL1 CL1 CL 0 0 N N N 37.165 -5.237 42.997 6.256 1.791 0.120 CL1 MGZ 3 MGZ C4 C4 C 0 1 Y N N 35.769 -8.856 42.156 3.220 -0.590 1.152 C4 MGZ 4 MGZ C5 C5 C 0 1 Y N N 38.234 -7.734 42.817 3.784 1.245 -0.839 C5 MGZ 5 MGZ C6 C6 C 0 1 Y N N 38.138 -9.098 42.589 2.563 0.597 -0.822 C6 MGZ 6 MGZ C7 C7 C 0 1 Y N N 36.894 -9.659 42.272 2.283 -0.324 0.170 C7 MGZ 7 MGZ C8 C8 C 0 1 N N R 36.700 -11.131 41.983 0.954 -1.034 0.186 C8 MGZ 8 MGZ C9 C9 C 0 1 N N N 37.596 -12.074 42.778 1.020 -2.244 -0.711 C9 MGZ 9 MGZ O12 O12 O 0 1 N N N 37.129 -11.241 40.669 -0.064 -0.149 -0.284 O12 MGZ 10 MGZ O11 O11 O 0 1 N N N 37.149 -13.184 43.185 1.839 -3.262 -0.404 O11 MGZ 11 MGZ O10 O10 O 0 1 N N N 38.807 -11.789 43.007 0.337 -2.297 -1.705 O10 MGZ 12 MGZ C13 C13 C 0 1 Y N N 36.326 -11.155 39.524 -1.336 -0.398 0.126 C13 MGZ 13 MGZ C16 C16 C 0 1 Y N N 36.508 -10.050 38.709 -1.616 -1.535 0.870 C16 MGZ 14 MGZ C14 C14 C 0 1 Y N N 35.466 -12.194 39.166 -2.355 0.487 -0.194 C14 MGZ 15 MGZ C17 C17 C 0 1 Y N N 35.783 -9.962 37.540 -2.909 -1.786 1.286 C17 MGZ 16 MGZ C15 C15 C 0 1 Y N N 34.738 -12.109 37.985 -3.647 0.232 0.224 C15 MGZ 17 MGZ C18 C18 C 0 1 Y N N 34.909 -10.987 37.187 -3.924 -0.905 0.960 C18 MGZ 18 MGZ C19 C19 C 0 1 N N N 33.774 -13.206 37.545 -4.754 1.193 -0.123 C19 MGZ 19 MGZ F20 F20 F 0 1 N N N 34.397 -13.997 36.655 -4.234 2.487 -0.224 F20 MGZ 20 MGZ F21 F21 F 0 1 N N N 33.415 -13.967 38.579 -5.326 0.823 -1.346 F21 MGZ 21 MGZ F22 F22 F 0 1 N N N 32.659 -12.700 36.989 -5.732 1.159 0.877 F22 MGZ 22 MGZ H1 H1 H 0 1 N N N 34.992 -6.871 42.316 5.171 -0.148 1.904 H1 MGZ 23 MGZ H2 H2 H 0 1 N N N 34.819 -9.291 41.884 2.999 -1.307 1.929 H2 MGZ 24 MGZ H3 H3 H 0 1 N N N 39.185 -7.288 43.070 4.006 1.958 -1.619 H3 MGZ 25 MGZ H4 H4 H 0 1 N N N 39.016 -9.724 42.655 1.831 0.805 -1.588 H4 MGZ 26 MGZ H5 H5 H 0 1 N N N 35.644 -11.412 42.106 0.722 -1.348 1.203 H5 MGZ 27 MGZ H6 H6 H 0 1 N N N 37.841 -13.661 43.629 1.848 -4.016 -1.009 H6 MGZ 28 MGZ H7 H7 H 0 1 N N N 37.205 -9.272 38.984 -0.823 -2.223 1.124 H7 MGZ 29 MGZ H8 H8 H 0 1 N N N 35.367 -13.060 39.804 -2.139 1.375 -0.770 H8 MGZ 30 MGZ H9 H9 H 0 1 N N N 35.893 -9.100 36.899 -3.127 -2.671 1.865 H9 MGZ 31 MGZ H10 H10 H 0 1 N N N 34.349 -10.906 36.267 -4.935 -1.104 1.286 H10 MGZ 32 # # 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 MGZ F20 C19 SING N N 1 MGZ F22 C19 SING N N 2 MGZ C18 C17 DOUB Y N 3 MGZ C18 C15 SING Y N 4 MGZ C17 C16 SING Y N 5 MGZ C19 C15 SING N N 6 MGZ C19 F21 SING N N 7 MGZ C15 C14 DOUB Y N 8 MGZ C16 C13 DOUB Y N 9 MGZ C14 C13 SING Y N 10 MGZ C13 O12 SING N N 11 MGZ O12 C8 SING N N 12 MGZ C8 C7 SING N N 13 MGZ C8 C9 SING N N 14 MGZ C4 C7 DOUB Y N 15 MGZ C4 C3 SING Y N 16 MGZ C7 C6 SING Y N 17 MGZ C3 C2 DOUB Y N 18 MGZ C6 C5 DOUB Y N 19 MGZ C2 C5 SING Y N 20 MGZ C2 CL1 SING N N 21 MGZ C9 O10 DOUB N N 22 MGZ C9 O11 SING N N 23 MGZ C3 H1 SING N N 24 MGZ C4 H2 SING N N 25 MGZ C5 H3 SING N N 26 MGZ C6 H4 SING N N 27 MGZ C8 H5 SING N N 28 MGZ O11 H6 SING N N 29 MGZ C16 H7 SING N N 30 MGZ C14 H8 SING N N 31 MGZ C17 H9 SING N N 32 MGZ C18 H10 SING N N 33 # # 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 MGZ SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O" MGZ InChI InChI 1.03 "InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m1/s1" MGZ InChIKey InChI 1.03 DDTQLPXXNHLBAB-CYBMUJFWSA-N MGZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2" MGZ SMILES CACTVS 3.385 "OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2" MGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O[C@H](c2ccc(cc2)Cl)C(=O)O)C(F)(F)F" MGZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)O)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 MGZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid" MGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]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 MGZ "Create component" 2014-04-08 PDBJ MGZ "Initial release" 2015-02-11 RCSB MGZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MGZ _pdbx_chem_comp_synonyms.name Metaglidasen _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##