data_2YZ # _chem_comp.id 2YZ _chem_comp.name "[2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _chem_comp.pdbx_modified_date 2015-06-05 _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 303.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YZ _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 4Q7B _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 2YZ O1 O1 O 0 1 N N N 16.529 -7.733 40.964 -2.512 -0.677 0.003 O1 2YZ 1 2YZ C2 C2 C 0 1 N N N 16.092 -7.012 42.124 -3.935 -0.810 -0.002 C2 2YZ 2 2YZ C3 C3 C 0 1 N N N 14.845 -6.238 41.808 -4.303 -2.271 -0.001 C3 2YZ 3 2YZ O4 O4 O 0 1 N N N 14.552 -6.122 40.509 -3.436 -3.113 0.004 O4 2YZ 4 2YZ O6 O6 O 0 1 N N N 14.194 -5.760 42.710 -5.594 -2.638 -0.005 O6 2YZ 5 2YZ C9 C9 C 0 1 Y N N 15.798 -8.861 40.622 -2.011 0.583 0.002 C9 2YZ 6 2YZ C10 C10 C 0 1 Y N N 15.856 -9.330 39.301 -0.624 0.790 0.002 C10 2YZ 7 2YZ C11 C11 C 0 1 N N N 16.642 -8.576 38.241 0.296 -0.362 0.001 C11 2YZ 8 2YZ N12 N12 N 0 1 N N N 16.534 -7.227 38.194 1.629 -0.159 0.001 N12 2YZ 9 2YZ C14 C14 C 0 1 N N N 17.241 -6.455 37.174 2.544 -1.304 0.001 C14 2YZ 10 2YZ C15 C15 C 0 1 Y N N 16.243 -5.951 36.108 3.967 -0.809 -0.000 C15 2YZ 11 2YZ C16 C16 C 0 1 Y N N 16.669 -5.099 35.084 4.617 -0.577 -1.198 C16 2YZ 12 2YZ C17 C17 C 0 1 Y N N 15.783 -4.636 34.106 5.922 -0.119 -1.199 C17 2YZ 13 2YZ C19 C19 C 0 1 Y N N 14.440 -5.021 34.151 6.575 0.109 -0.002 C19 2YZ 14 2YZ C20 C20 C 0 1 Y N N 13.997 -5.873 35.168 5.924 -0.123 1.196 C20 2YZ 15 2YZ C21 C21 C 0 1 Y N N 14.893 -6.336 36.142 4.621 -0.582 1.196 C21 2YZ 16 2YZ O28 O28 O 0 1 N N N 17.309 -9.195 37.423 -0.147 -1.494 0.002 O28 2YZ 17 2YZ C29 C29 C 0 1 Y N N 15.127 -10.474 38.966 -0.119 2.093 0.001 C29 2YZ 18 2YZ C31 C31 C 0 1 Y N N 14.371 -11.147 39.926 -0.983 3.165 0.001 C31 2YZ 19 2YZ C33 C33 C 0 1 Y N N 14.331 -10.675 41.238 -2.355 2.958 0.001 C33 2YZ 20 2YZ F34 F34 F 0 1 N N N 13.616 -11.313 42.158 -3.195 4.016 0.001 F34 2YZ 21 2YZ C35 C35 C 0 1 Y N N 15.046 -9.533 41.588 -2.868 1.672 -0.003 C35 2YZ 22 2YZ H1 H1 H 0 1 N N N 15.883 -7.723 42.937 -4.348 -0.331 0.885 H1 2YZ 23 2YZ H2 H2 H 0 1 N N N 16.883 -6.316 42.439 -4.341 -0.334 -0.895 H2 2YZ 24 2YZ H3 H3 H 0 1 N N N 13.449 -5.294 42.350 -5.781 -3.587 -0.004 H3 2YZ 25 2YZ H4 H4 H 0 1 N N N 15.964 -6.753 38.865 1.982 0.744 0.000 H4 2YZ 26 2YZ H5 H5 H 0 1 N N N 17.997 -7.093 36.693 2.369 -1.908 0.891 H5 2YZ 27 2YZ H6 H6 H 0 1 N N N 17.735 -5.593 37.647 2.369 -1.909 -0.889 H6 2YZ 28 2YZ H7 H7 H 0 1 N N N 17.704 -4.792 35.048 4.107 -0.755 -2.133 H7 2YZ 29 2YZ H8 H8 H 0 1 N N N 16.135 -3.984 33.320 6.430 0.062 -2.134 H8 2YZ 30 2YZ H9 H9 H 0 1 N N N 13.748 -4.662 33.404 7.594 0.466 -0.002 H9 2YZ 31 2YZ H10 H10 H 0 1 N N N 12.961 -6.175 35.203 6.435 0.055 2.131 H10 2YZ 32 2YZ H11 H11 H 0 1 N N N 14.542 -6.993 36.924 4.111 -0.759 2.132 H11 2YZ 33 2YZ H12 H12 H 0 1 N N N 15.149 -10.842 37.951 0.949 2.259 0.001 H12 2YZ 34 2YZ H13 H13 H 0 1 N N N 13.817 -12.033 39.654 -0.591 4.171 0.000 H13 2YZ 35 2YZ H14 H14 H 0 1 N N N 15.019 -9.168 42.604 -3.937 1.518 -0.007 H14 2YZ 36 # 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 2YZ C17 C19 DOUB Y N 1 2YZ C17 C16 SING Y N 2 2YZ C19 C20 SING Y N 3 2YZ C16 C15 DOUB Y N 4 2YZ C20 C21 DOUB Y N 5 2YZ C15 C21 SING Y N 6 2YZ C15 C14 SING N N 7 2YZ C14 N12 SING N N 8 2YZ O28 C11 DOUB N N 9 2YZ N12 C11 SING N N 10 2YZ C11 C10 SING N N 11 2YZ C29 C10 DOUB Y N 12 2YZ C29 C31 SING Y N 13 2YZ C10 C9 SING Y N 14 2YZ C31 C33 DOUB Y N 15 2YZ O4 C3 DOUB N N 16 2YZ C9 O1 SING N N 17 2YZ C9 C35 DOUB Y N 18 2YZ O1 C2 SING N N 19 2YZ C33 C35 SING Y N 20 2YZ C33 F34 SING N N 21 2YZ C3 C2 SING N N 22 2YZ C3 O6 SING N N 23 2YZ C2 H1 SING N N 24 2YZ C2 H2 SING N N 25 2YZ O6 H3 SING N N 26 2YZ N12 H4 SING N N 27 2YZ C14 H5 SING N N 28 2YZ C14 H6 SING N N 29 2YZ C16 H7 SING N N 30 2YZ C17 H8 SING N N 31 2YZ C19 H9 SING N N 32 2YZ C20 H10 SING N N 33 2YZ C21 H11 SING N N 34 2YZ C29 H12 SING N N 35 2YZ C31 H13 SING N N 36 2YZ C35 H14 SING N N 37 # 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 2YZ SMILES ACDLabs 12.01 "O=C(O)COc2cc(F)ccc2C(=O)NCc1ccccc1" 2YZ InChI InChI 1.03 "InChI=1S/C16H14FNO4/c17-12-6-7-13(14(8-12)22-10-15(19)20)16(21)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)(H,19,20)" 2YZ InChIKey InChI 1.03 RQCSQAIXIUJOJU-UHFFFAOYSA-N 2YZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCc2ccccc2" 2YZ SMILES CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCc2ccccc2" 2YZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)c2ccc(cc2OCC(=O)O)F" 2YZ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNC(=O)c2ccc(cc2OCC(=O)O)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 2YZ "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid" 2YZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-fluoranyl-2-[(phenylmethyl)carbamoyl]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 2YZ "Create component" 2014-05-01 RCSB 2YZ "Initial release" 2015-06-10 RCSB #