data_KFS # _chem_comp.id KFS _chem_comp.name "[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2020-06-19 _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 267.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFS _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 6N9C _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 KFS C10 C1 C 0 1 Y N N 18.818 -8.777 0.606 -0.621 0.090 0.154 C10 KFS 1 KFS C13 C2 C 0 1 N N N 21.160 -5.702 0.739 -4.267 0.684 0.928 C13 KFS 2 KFS C17 C3 C 0 1 Y N N 21.453 -8.186 1.254 -2.912 -1.396 0.611 C17 KFS 3 KFS C20 C4 C 0 1 Y N N 18.681 -11.285 4.809 3.528 -0.271 -1.530 C20 KFS 4 KFS C02 C5 C 0 1 N N N 18.236 -13.191 6.299 5.208 1.179 -0.488 C02 KFS 5 KFS C03 C6 C 0 1 Y N N 18.488 -12.655 4.986 4.024 0.379 -0.396 C03 KFS 6 KFS C04 C7 C 0 1 Y N N 18.539 -13.509 3.887 3.362 0.247 0.827 C04 KFS 7 KFS C05 C8 C 0 1 N N N 18.351 -14.939 4.074 3.892 0.946 2.052 C05 KFS 8 KFS C06 C9 C 0 1 Y N N 18.792 -12.982 2.638 2.223 -0.524 0.911 C06 KFS 9 KFS C07 C10 C 0 1 Y N N 18.989 -11.623 2.435 1.732 -1.168 -0.218 C07 KFS 10 KFS C09 C11 C 0 1 Y N N 19.665 -9.802 1.041 -0.568 -1.297 0.121 C09 KFS 11 KFS C11 C12 C 0 1 Y N N 19.301 -7.468 0.507 -1.818 0.727 0.415 C11 KFS 12 KFS C12 C13 C 0 1 Y N N 20.635 -7.134 0.815 -2.963 -0.014 0.644 C12 KFS 13 KFS C14 C14 C 0 1 N N N 20.561 -4.492 1.403 -4.994 0.939 -0.368 C14 KFS 14 KFS C18 C15 C 0 1 Y N N 20.986 -9.491 1.357 -1.719 -2.038 0.345 C18 KFS 15 KFS C19 C16 C 0 1 Y N N 18.932 -10.761 3.537 2.385 -1.035 -1.438 C19 KFS 16 KFS N01 N1 N 0 1 N N N 18.035 -13.620 7.336 6.148 1.813 -0.562 N01 KFS 17 KFS O08 O1 O 0 1 N N N 19.230 -11.137 1.144 0.610 -1.927 -0.130 O08 KFS 18 KFS O15 O2 O 0 1 N N N 19.724 -3.915 0.660 -4.502 0.589 -1.415 O15 KFS 19 KFS O16 O3 O 0 1 N N N 20.920 -4.162 2.525 -6.186 1.554 -0.359 O16 KFS 20 KFS H101 H1 H 0 0 N N N 17.793 -8.996 0.347 0.274 0.669 -0.019 H101 KFS 21 KFS H132 H2 H 0 0 N N N 22.191 -5.755 1.119 -4.883 0.056 1.572 H132 KFS 22 KFS H131 H3 H 0 0 N N N 21.176 -5.460 -0.334 -4.070 1.633 1.426 H131 KFS 23 KFS H171 H4 H 0 0 N N N 22.478 -7.975 1.520 -3.808 -1.972 0.785 H171 KFS 24 KFS H201 H5 H 0 0 N N N 18.636 -10.623 5.661 4.036 -0.171 -2.477 H201 KFS 25 KFS H053 H6 H 0 0 N N N 19.323 -15.415 4.269 3.447 1.938 2.126 H053 KFS 26 KFS H051 H7 H 0 0 N N N 17.680 -15.112 4.929 3.638 0.366 2.940 H051 KFS 27 KFS H052 H8 H 0 0 N N N 17.907 -15.372 3.166 4.976 1.039 1.977 H052 KFS 28 KFS H061 H9 H 0 0 N N N 18.838 -13.649 1.790 1.710 -0.626 1.856 H061 KFS 29 KFS H111 H10 H 0 0 N N N 18.629 -6.687 0.184 -1.860 1.806 0.442 H111 KFS 30 KFS H181 H11 H 0 0 N N N 21.655 -10.273 1.686 -1.680 -3.117 0.319 H181 KFS 31 KFS H191 H12 H 0 0 N N N 19.081 -9.699 3.406 2.001 -1.538 -2.313 H191 KFS 32 KFS H1 H13 H 0 1 N N N 20.464 -3.370 2.784 -6.614 1.696 -1.215 H1 KFS 33 # # 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 KFS C11 C10 DOUB Y N 1 KFS C11 C12 SING Y N 2 KFS C10 C09 SING Y N 3 KFS O15 C14 DOUB N N 4 KFS C13 C12 SING N N 5 KFS C13 C14 SING N N 6 KFS C12 C17 DOUB Y N 7 KFS C09 O08 SING N N 8 KFS C09 C18 DOUB Y N 9 KFS O08 C07 SING N N 10 KFS C17 C18 SING Y N 11 KFS C14 O16 SING N N 12 KFS C07 C06 DOUB Y N 13 KFS C07 C19 SING Y N 14 KFS C06 C04 SING Y N 15 KFS C19 C20 DOUB Y N 16 KFS C04 C05 SING N N 17 KFS C04 C03 DOUB Y N 18 KFS C20 C03 SING Y N 19 KFS C03 C02 SING N N 20 KFS C02 N01 TRIP N N 21 KFS C10 H101 SING N N 22 KFS C13 H132 SING N N 23 KFS C13 H131 SING N N 24 KFS C17 H171 SING N N 25 KFS C20 H201 SING N N 26 KFS C05 H053 SING N N 27 KFS C05 H051 SING N N 28 KFS C05 H052 SING N N 29 KFS C06 H061 SING N N 30 KFS C11 H111 SING N N 31 KFS C18 H181 SING N N 32 KFS C19 H191 SING N N 33 KFS O16 H1 SING N N 34 # # 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 KFS SMILES ACDLabs 12.01 "c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2" KFS InChI InChI 1.03 "InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)" KFS InChIKey InChI 1.03 VDBBDYPELPDNGF-UHFFFAOYSA-N KFS SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N" KFS SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N" KFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O" KFS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)Oc2ccc(cc2)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 KFS "SYSTEMATIC NAME" ACDLabs 12.01 "[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid" KFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(4-cyano-3-methyl-phenoxy)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 KFS "Create component" 2018-12-03 RCSB KFS "Initial release" 2020-06-24 RCSB ##