data_LFZ # _chem_comp.id LFZ _chem_comp.name "2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-14 _chem_comp.pdbx_modified_date 2019-09-13 _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 348.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFZ _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 6SJM _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 LFZ C2 C1 C 0 1 Y N N 18.631 6.772 25.855 4.000 0.004 0.696 C2 LFZ 1 LFZ C4 C2 C 0 1 Y N N 18.889 5.476 23.832 1.943 1.208 0.457 C4 LFZ 2 LFZ C5 C3 C 0 1 Y N N 18.045 5.659 26.452 3.315 -1.196 0.624 C5 LFZ 3 LFZ C6 C4 C 0 1 Y N N 17.880 4.475 25.749 1.944 -1.203 0.468 C6 LFZ 4 LFZ F5 F1 F 0 1 N N N 16.143 1.233 19.833 -4.408 -2.244 -0.264 F5 LFZ 5 LFZ C14 C5 C 0 1 N N N 17.024 2.136 20.127 -3.042 -2.503 -0.109 C14 LFZ 6 LFZ F3 F2 F 0 1 N N N 17.993 1.948 19.275 -2.837 -3.238 1.063 F3 LFZ 7 LFZ F4 F3 F 0 1 N N N 16.484 3.294 19.853 -2.579 -3.237 -1.207 F4 LFZ 8 LFZ C13 C6 C 0 1 Y N N 17.485 2.041 21.535 -2.290 -1.200 -0.024 C13 LFZ 9 LFZ C12 C7 C 0 1 Y N N 17.765 0.800 22.075 -2.976 -0.001 -0.101 C12 LFZ 10 LFZ C10 C8 C 0 1 Y N N 18.173 0.704 23.393 -2.292 1.199 -0.023 C10 LFZ 11 LFZ C11 C9 C 0 1 N N N 18.629 -0.614 23.921 -3.046 2.501 -0.109 C11 LFZ 12 LFZ F2 F4 F 0 1 N N N 17.809 -1.581 23.614 -2.583 3.236 -1.206 F2 LFZ 13 LFZ F1 F5 F 0 1 N N N 18.772 -0.627 25.242 -4.411 2.240 -0.265 F1 LFZ 14 LFZ F F6 F 0 1 N N N 19.786 -0.987 23.413 -2.842 3.236 1.064 F LFZ 15 LFZ C9 C10 C 0 1 Y N N 18.279 1.852 24.179 -0.921 1.206 0.132 C9 LFZ 16 LFZ C15 C11 C 0 1 Y N N 17.625 3.192 22.302 -0.920 -1.205 0.138 C15 LFZ 17 LFZ C8 C12 C 0 1 Y N N 18.036 3.118 23.634 -0.225 0.001 0.211 C8 LFZ 18 LFZ C7 C13 C 0 1 Y N N 18.290 4.360 24.420 1.249 0.002 0.384 C7 LFZ 19 LFZ C3 C14 C 0 1 Y N N 19.047 6.662 24.535 3.314 1.203 0.619 C3 LFZ 20 LFZ C1 C15 C 0 1 N N N 18.861 8.049 26.645 5.497 0.005 0.866 C1 LFZ 21 LFZ C C16 C 0 1 N N N 18.588 9.349 25.924 6.156 -0.001 -0.489 C LFZ 22 LFZ O O1 O 0 1 N N N 19.392 9.876 25.150 5.480 -0.006 -1.490 O LFZ 23 LFZ O1 O2 O 0 1 N N N 17.418 9.896 26.250 7.495 -0.001 -0.584 O1 LFZ 24 LFZ H1 H1 H 0 1 N N N 19.236 5.415 22.811 1.410 2.144 0.388 H1 LFZ 25 LFZ H2 H2 H 0 1 N N N 17.714 5.719 27.478 3.855 -2.129 0.689 H2 LFZ 26 LFZ H3 H3 H 0 1 N N N 17.426 3.626 26.239 1.410 -2.140 0.412 H3 LFZ 27 LFZ H4 H4 H 0 1 N N N 17.666 -0.090 21.471 -4.049 -0.002 -0.223 H4 LFZ 28 LFZ H5 H5 H 0 1 N N N 18.552 1.763 25.220 -0.388 2.143 0.193 H5 LFZ 29 LFZ H6 H6 H 0 1 N N N 17.413 4.155 21.862 -0.386 -2.141 0.203 H6 LFZ 30 LFZ H7 H7 H 0 1 N N N 19.501 7.513 24.048 3.853 2.137 0.676 H7 LFZ 31 LFZ H8 H8 H 0 1 N N N 18.210 8.015 27.531 5.800 0.897 1.414 H8 LFZ 32 LFZ H9 H9 H 0 1 N N N 19.914 8.059 26.964 5.800 -0.882 1.422 H9 LFZ 33 LFZ H10 H10 H 0 1 N N N 17.320 10.727 25.799 7.872 -0.005 -1.474 H10 LFZ 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 LFZ F3 C14 SING N N 1 LFZ F5 C14 SING N N 2 LFZ F4 C14 SING N N 3 LFZ C14 C13 SING N N 4 LFZ C13 C12 DOUB Y N 5 LFZ C13 C15 SING Y N 6 LFZ C12 C10 SING Y N 7 LFZ C15 C8 DOUB Y N 8 LFZ C10 C11 SING N N 9 LFZ C10 C9 DOUB Y N 10 LFZ F C11 SING N N 11 LFZ F2 C11 SING N N 12 LFZ C8 C9 SING Y N 13 LFZ C8 C7 SING N N 14 LFZ C4 C7 DOUB Y N 15 LFZ C4 C3 SING Y N 16 LFZ C11 F1 SING N N 17 LFZ C7 C6 SING Y N 18 LFZ C3 C2 DOUB Y N 19 LFZ O C DOUB N N 20 LFZ C6 C5 DOUB Y N 21 LFZ C2 C5 SING Y N 22 LFZ C2 C1 SING N N 23 LFZ C O1 SING N N 24 LFZ C C1 SING N N 25 LFZ C4 H1 SING N N 26 LFZ C5 H2 SING N N 27 LFZ C6 H3 SING N N 28 LFZ C12 H4 SING N N 29 LFZ C9 H5 SING N N 30 LFZ C15 H6 SING N N 31 LFZ C3 H7 SING N N 32 LFZ C1 H8 SING N N 33 LFZ C1 H9 SING N N 34 LFZ O1 H10 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 LFZ InChI InChI 1.03 "InChI=1S/C16H10F6O2/c17-15(18,19)12-6-11(7-13(8-12)16(20,21)22)10-3-1-9(2-4-10)5-14(23)24/h1-4,6-8H,5H2,(H,23,24)" LFZ InChIKey InChI 1.03 QXUJSELRLOECDC-UHFFFAOYSA-N LFZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F" LFZ SMILES CACTVS 3.385 "OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F" LFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F" LFZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id LFZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[4-[3,5-bis(trifluoromethyl)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 LFZ "Create component" 2019-08-14 EBI LFZ "Initial release" 2019-09-18 RCSB ##