data_KR7 # _chem_comp.id KR7 _chem_comp.name "(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 Cl F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-08 _chem_comp.pdbx_modified_date 2019-05-03 _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 405.798 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KR7 _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 6NJJ _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 KR7 C8 C1 C 0 1 N N N 5.451 -13.197 47.531 1.112 -0.513 2.112 C8 KR7 1 KR7 C9 C2 C 0 1 Y N N 5.714 -13.411 49.026 -0.111 -0.861 1.302 C9 KR7 2 KR7 C10 C3 C 0 1 Y N N 6.993 -13.149 49.552 -0.340 -2.165 0.888 C10 KR7 3 KR7 C11 C4 C 0 1 Y N N 7.244 -13.374 50.903 -1.471 -2.453 0.147 C11 KR7 4 KR7 C12 C5 C 0 1 N N N 8.605 -13.137 51.479 -1.724 -3.868 -0.305 C12 KR7 5 KR7 C7 C6 C 0 1 Y N N 3.969 -12.911 47.242 2.240 -0.143 1.184 C7 KR7 6 KR7 C2 C7 C 0 1 Y N N 1.286 -12.303 46.821 4.310 0.535 -0.519 C2 KR7 7 KR7 C3 C8 C 0 1 Y N N 1.744 -13.623 46.645 4.148 -0.777 -0.117 C3 KR7 8 KR7 C6 C9 C 0 1 Y N N 3.504 -11.617 47.438 2.410 1.172 0.791 C6 KR7 9 KR7 C4 C10 C 0 1 Y N N 3.070 -13.929 46.843 3.109 -1.117 0.730 C4 KR7 10 KR7 C5 C11 C 0 1 Y N N 2.167 -11.321 47.205 3.445 1.511 -0.060 C5 KR7 11 KR7 O1 O1 O 0 1 N N N 0.018 -12.276 44.226 6.620 1.206 0.569 O1 KR7 12 KR7 C13 C12 C 0 1 Y N N 5.051 -14.057 51.254 -2.151 -0.248 0.211 C13 KR7 13 KR7 C14 C13 C 0 1 Y N N 4.058 -14.562 52.211 -3.147 0.785 -0.169 C14 KR7 14 KR7 C1 C14 C 0 1 N N N -0.178 -11.922 46.607 5.438 0.905 -1.447 C1 KR7 15 KR7 C15 C15 C 0 1 Y N N 3.857 -13.869 53.383 -4.265 0.434 -0.923 C15 KR7 16 KR7 C16 C16 C 0 1 Y N N 2.927 -14.319 54.295 -5.188 1.398 -1.274 C16 KR7 17 KR7 C18 C17 C 0 1 Y N N 2.491 -16.203 52.949 -3.896 3.066 -0.131 C18 KR7 18 KR7 C20 C18 C 0 1 Y N N 4.725 -13.888 49.880 -1.034 0.113 0.960 C20 KR7 19 KR7 C17 C19 C 0 1 Y N N 2.267 -15.504 54.074 -5.005 2.711 -0.880 C17 KR7 20 KR7 C19 C20 C 0 1 Y N N 3.379 -15.740 51.982 -2.969 2.107 0.231 C19 KR7 21 KR7 C C21 C 0 1 N N N -0.721 -12.241 45.221 6.661 1.253 -0.638 C KR7 22 KR7 O O2 O 0 1 N N N -2.049 -12.503 45.055 7.795 1.616 -1.258 O KR7 23 KR7 N N1 N 0 1 Y N N 6.275 -13.818 51.717 -2.331 -1.506 -0.170 N KR7 24 KR7 F2 F1 F 0 1 N N N 9.109 -12.103 50.883 -0.502 -4.524 -0.491 F2 KR7 25 KR7 F1 F2 F 0 1 N N N 8.595 -12.957 52.779 -2.471 -4.541 0.667 F1 KR7 26 KR7 F F3 F 0 1 N N N 9.308 -14.202 51.274 -2.433 -3.853 -1.511 F KR7 27 KR7 CL CL1 CL 0 0 N N N 1.590 -17.692 52.685 -3.673 4.716 0.359 CL KR7 28 KR7 H1 H1 H 0 1 N N N 5.751 -14.103 46.984 0.887 0.331 2.764 H1 KR7 29 KR7 H2 H2 H 0 1 N N N 6.052 -12.344 47.183 1.404 -1.372 2.715 H2 KR7 30 KR7 H3 H3 H 0 1 N N N 7.777 -12.775 48.910 0.359 -2.948 1.142 H3 KR7 31 KR7 H4 H4 H 0 1 N N N 1.051 -14.398 46.353 4.824 -1.539 -0.475 H4 KR7 32 KR7 H5 H5 H 0 1 N N N 4.180 -10.843 47.771 1.734 1.934 1.150 H5 KR7 33 KR7 H6 H6 H 0 1 N N N 3.423 -14.939 46.695 2.977 -2.144 1.036 H6 KR7 34 KR7 H7 H7 H 0 1 N N N 1.816 -10.307 47.327 3.572 2.536 -0.374 H7 KR7 35 KR7 H8 H8 H 0 1 N N N -0.278 -10.839 46.774 5.663 0.062 -2.100 H8 KR7 36 KR7 H9 H9 H 0 1 N N N -0.785 -12.465 47.346 5.145 1.764 -2.051 H9 KR7 37 KR7 H10 H10 H 0 1 N N N 4.427 -12.975 53.587 -4.409 -0.591 -1.232 H10 KR7 38 KR7 H11 H11 H 0 1 N N N 2.717 -13.741 55.183 -6.055 1.126 -1.859 H11 KR7 39 KR7 H12 H12 H 0 1 N N N 3.738 -14.123 49.510 -0.889 1.137 1.269 H12 KR7 40 KR7 H13 H13 H 0 1 N N N 1.566 -15.874 54.807 -5.727 3.463 -1.161 H13 KR7 41 KR7 H14 H14 H 0 1 N N N 3.533 -16.294 51.068 -2.106 2.384 0.819 H14 KR7 42 KR7 H15 H15 H 0 1 N N N -2.224 -12.686 44.139 8.553 1.830 -0.697 H15 KR7 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 KR7 O1 C DOUB N N 1 KR7 O C SING N N 2 KR7 C C1 SING N N 3 KR7 C1 C2 SING N N 4 KR7 C3 C2 DOUB Y N 5 KR7 C3 C4 SING Y N 6 KR7 C2 C5 SING Y N 7 KR7 C4 C7 DOUB Y N 8 KR7 C5 C6 DOUB Y N 9 KR7 C7 C6 SING Y N 10 KR7 C7 C8 SING N N 11 KR7 C8 C9 SING N N 12 KR7 C9 C10 DOUB Y N 13 KR7 C9 C20 SING Y N 14 KR7 C10 C11 SING Y N 15 KR7 C20 C13 DOUB Y N 16 KR7 F2 C12 SING N N 17 KR7 C11 C12 SING N N 18 KR7 C11 N DOUB Y N 19 KR7 C13 N SING Y N 20 KR7 C13 C14 SING N N 21 KR7 F C12 SING N N 22 KR7 C12 F1 SING N N 23 KR7 C19 C14 DOUB Y N 24 KR7 C19 C18 SING Y N 25 KR7 C14 C15 SING Y N 26 KR7 CL C18 SING N N 27 KR7 C18 C17 DOUB Y N 28 KR7 C15 C16 DOUB Y N 29 KR7 C17 C16 SING Y N 30 KR7 C8 H1 SING N N 31 KR7 C8 H2 SING N N 32 KR7 C10 H3 SING N N 33 KR7 C3 H4 SING N N 34 KR7 C6 H5 SING N N 35 KR7 C4 H6 SING N N 36 KR7 C5 H7 SING N N 37 KR7 C1 H8 SING N N 38 KR7 C1 H9 SING N N 39 KR7 C15 H10 SING N N 40 KR7 C16 H11 SING N N 41 KR7 C20 H12 SING N N 42 KR7 C17 H13 SING N N 43 KR7 C19 H14 SING N N 44 KR7 O H15 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 KR7 SMILES ACDLabs 12.01 "C(c2cc(C(F)(F)F)nc(c1cccc(c1)Cl)c2)c3ccc(cc3)CC(=O)O" KR7 InChI InChI 1.03 "InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)" KR7 InChIKey InChI 1.03 LTSUMTMGJHPGFX-UHFFFAOYSA-N KR7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1" KR7 SMILES CACTVS 3.385 "OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1" KR7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O" KR7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(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 KR7 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid" KR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]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 KR7 "Create component" 2019-01-08 RCSB KR7 "Initial release" 2019-05-08 RCSB ##