data_2WR # _chem_comp.id 2WR _chem_comp.name "(2-carbamoyl-5-fluorophenoxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 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 2014-03-19 _chem_comp.pdbx_modified_date 2015-04-03 _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 213.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WR _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 4PUU _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 2WR C1 C1 C 0 1 Y N N 15.879 -9.349 40.721 0.343 0.160 0.002 C1 2WR 1 2WR C2 C2 C 0 1 Y N N 15.888 -9.690 39.364 1.296 -0.869 0.000 C2 2WR 2 2WR C3 C3 C 0 1 N N N 16.648 -8.862 38.352 0.865 -2.279 -0.001 C3 2WR 3 2WR N4 N4 N 0 1 N N N 16.594 -7.518 38.462 1.784 -3.264 -0.002 N4 2WR 4 2WR O7 O7 O 0 1 N N N 17.244 -9.394 37.427 -0.320 -2.552 0.000 O7 2WR 5 2WR C8 C8 C 0 1 Y N N 15.146 -10.786 38.918 2.657 -0.551 -0.001 C8 2WR 6 2WR C10 C10 C 0 1 Y N N 14.409 -11.548 39.815 3.055 0.767 -0.001 C10 2WR 7 2WR C12 C12 C 0 1 Y N N 14.413 -11.205 41.168 2.109 1.783 0.001 C12 2WR 8 2WR F13 F13 F 0 1 N N N 13.711 -11.932 42.027 2.509 3.074 0.002 F13 2WR 9 2WR C14 C14 C 0 1 Y N N 15.147 -10.109 41.631 0.759 1.482 -0.004 C14 2WR 10 2WR O16 O16 O 0 1 N N N 16.659 -8.270 41.118 -0.980 -0.138 0.003 O16 2WR 11 2WR C17 C17 C 0 1 N N N 16.213 -7.499 42.236 -1.893 0.962 -0.002 C17 2WR 12 2WR C18 C18 C 0 1 N N N 15.037 -6.688 41.803 -3.307 0.441 0.000 C18 2WR 13 2WR O19 O19 O 0 1 N N N 14.378 -6.160 42.825 -4.338 1.301 -0.004 O19 2WR 14 2WR O21 O21 O 0 1 N N N 14.740 -6.527 40.630 -3.513 -0.749 0.005 O21 2WR 15 2WR H1 H1 H 0 1 N N N 17.046 -6.942 37.781 2.729 -3.047 -0.002 H1 2WR 16 2WR H2 H2 H 0 1 N N N 16.102 -7.098 39.225 1.500 -4.192 -0.002 H2 2WR 17 2WR H3 H3 H 0 1 N N N 15.145 -11.042 37.869 3.396 -1.339 -0.002 H3 2WR 18 2WR H4 H4 H 0 1 N N N 13.839 -12.397 39.469 4.107 1.012 -0.001 H4 2WR 19 2WR H5 H5 H 0 1 N N N 15.147 -9.855 42.681 0.028 2.277 -0.008 H5 2WR 20 2WR H6 H6 H 0 1 N N N 15.921 -8.169 43.058 -1.730 1.573 0.885 H6 2WR 21 2WR H7 H7 H 0 1 N N N 17.020 -6.833 42.575 -1.729 1.566 -0.895 H7 2WR 22 2WR H8 H8 H 0 1 N N N 13.649 -5.645 42.500 -5.227 0.919 -0.002 H8 2WR 23 # 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 2WR O7 C3 DOUB N N 1 2WR C3 N4 SING N N 2 2WR C3 C2 SING N N 3 2WR C8 C2 DOUB Y N 4 2WR C8 C10 SING Y N 5 2WR C2 C1 SING Y N 6 2WR C10 C12 DOUB Y N 7 2WR O21 C18 DOUB N N 8 2WR C1 O16 SING N N 9 2WR C1 C14 DOUB Y N 10 2WR O16 C17 SING N N 11 2WR C12 C14 SING Y N 12 2WR C12 F13 SING N N 13 2WR C18 C17 SING N N 14 2WR C18 O19 SING N N 15 2WR N4 H1 SING N N 16 2WR N4 H2 SING N N 17 2WR C8 H3 SING N N 18 2WR C10 H4 SING N N 19 2WR C14 H5 SING N N 20 2WR C17 H6 SING N N 21 2WR C17 H7 SING N N 22 2WR O19 H8 SING N N 23 # 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 2WR SMILES ACDLabs 12.01 "O=C(O)COc1cc(F)ccc1C(=O)N" 2WR InChI InChI 1.03 "InChI=1S/C9H8FNO4/c10-5-1-2-6(9(11)14)7(3-5)15-4-8(12)13/h1-3H,4H2,(H2,11,14)(H,12,13)" 2WR InChIKey InChI 1.03 PCNZVPHJJYWUKQ-UHFFFAOYSA-N 2WR SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(F)cc1OCC(O)=O" 2WR SMILES CACTVS 3.385 "NC(=O)c1ccc(F)cc1OCC(O)=O" 2WR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1F)OCC(=O)O)C(=O)N" 2WR SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1F)OCC(=O)O)C(=O)N" # 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 2WR "SYSTEMATIC NAME" ACDLabs 12.01 "(2-carbamoyl-5-fluorophenoxy)acetic acid" 2WR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-aminocarbonyl-5-fluoranyl-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 2WR "Create component" 2014-03-19 RCSB 2WR "Initial release" 2015-04-08 RCSB #