data_2WQ # _chem_comp.id 2WQ _chem_comp.name "[5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 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 251.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WQ _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 4PUW _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 2WQ O1 O1 O 0 1 N N N 16.564 -7.621 41.257 -1.382 -0.634 0.003 O1 2WQ 1 2WQ C2 C2 C 0 1 N N N 16.202 -6.755 42.330 -2.810 -0.675 -0.002 C2 2WQ 2 2WQ C3 C3 C 0 1 N N N 15.016 -5.953 41.900 -3.271 -2.109 -0.000 C3 2WQ 3 2WQ O4 O4 O 0 1 N N N 14.311 -5.462 42.903 -4.583 -2.393 -0.004 O4 2WQ 4 2WQ O6 O6 O 0 1 N N N 14.771 -5.766 40.717 -2.460 -3.005 0.005 O6 2WQ 5 2WQ C9 C9 C 0 1 Y N N 15.775 -8.728 40.956 -0.801 0.592 0.002 C9 2WQ 6 2WQ C10 C10 C 0 1 Y N N 15.705 -9.146 39.624 0.597 0.709 0.001 C10 2WQ 7 2WQ C11 C11 C 0 1 N N N 16.425 -8.375 38.540 1.441 -0.499 0.001 C11 2WQ 8 2WQ O12 O12 O 0 1 N N N 16.968 -8.969 37.620 0.926 -1.601 0.001 O12 2WQ 9 2WQ N13 N13 N 0 1 N N N 16.411 -7.024 38.606 2.784 -0.383 -0.000 N13 2WQ 10 2WQ C15 C15 C 0 1 N N N 17.066 -6.209 37.591 3.623 -1.583 -0.001 C15 2WQ 11 2WQ C17 C17 C 0 1 N N N 18.520 -6.289 37.661 5.042 -1.191 -0.001 C17 2WQ 12 2WQ C18 C18 C 0 1 N N N 19.720 -6.333 37.713 6.173 -0.877 -0.002 C18 2WQ 13 2WQ C21 C21 C 0 1 Y N N 14.930 -10.264 39.290 1.184 1.977 0.000 C21 2WQ 14 2WQ C23 C23 C 0 1 Y N N 14.239 -10.961 40.277 0.391 3.102 0.000 C23 2WQ 15 2WQ C25 C25 C 0 1 Y N N 14.327 -10.541 41.602 -0.992 2.984 0.001 C25 2WQ 16 2WQ F26 F26 F 0 1 N N N 13.675 -11.207 42.548 -1.762 4.094 0.001 F26 2WQ 17 2WQ C27 C27 C 0 1 Y N N 15.081 -9.422 41.946 -1.586 1.734 -0.004 C27 2WQ 18 2WQ H1 H1 H 0 1 N N N 15.947 -7.350 43.219 -3.192 -0.169 0.885 H1 2WQ 19 2WQ H2 H2 H 0 1 N N N 17.041 -6.083 42.566 -3.185 -0.174 -0.895 H2 2WQ 20 2WQ H3 H3 H 0 1 N N N 13.591 -4.946 42.561 -4.831 -3.328 -0.003 H3 2WQ 21 2WQ H4 H4 H 0 1 N N N 15.942 -6.575 39.367 3.194 0.496 -0.000 H4 2WQ 22 2WQ H5 H5 H 0 1 N N N 16.764 -5.161 37.732 3.411 -2.175 0.890 H5 2WQ 23 2WQ H6 H6 H 0 1 N N N 16.741 -6.554 36.598 3.410 -2.176 -0.890 H6 2WQ 24 2WQ H7 H7 H 0 1 N N N 20.778 -6.372 37.759 7.185 -0.597 -0.003 H7 2WQ 25 2WQ H8 H8 H 0 1 N N N 14.868 -10.587 38.261 2.260 2.074 -0.000 H8 2WQ 26 2WQ H9 H9 H 0 1 N N N 13.639 -11.821 40.017 0.847 4.082 -0.000 H9 2WQ 27 2WQ H10 H10 H 0 1 N N N 15.128 -9.094 42.974 -2.663 1.648 -0.008 H10 2WQ 28 # 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 2WQ C15 C17 SING N N 1 2WQ C15 N13 SING N N 2 2WQ O12 C11 DOUB N N 3 2WQ C17 C18 TRIP N N 4 2WQ C11 N13 SING N N 5 2WQ C11 C10 SING N N 6 2WQ C21 C10 DOUB Y N 7 2WQ C21 C23 SING Y N 8 2WQ C10 C9 SING Y N 9 2WQ C23 C25 DOUB Y N 10 2WQ O6 C3 DOUB N N 11 2WQ C9 O1 SING N N 12 2WQ C9 C27 DOUB Y N 13 2WQ O1 C2 SING N N 14 2WQ C25 C27 SING Y N 15 2WQ C25 F26 SING N N 16 2WQ C3 C2 SING N N 17 2WQ C3 O4 SING N N 18 2WQ C2 H1 SING N N 19 2WQ C2 H2 SING N N 20 2WQ O4 H3 SING N N 21 2WQ N13 H4 SING N N 22 2WQ C15 H5 SING N N 23 2WQ C15 H6 SING N N 24 2WQ C18 H7 SING N N 25 2WQ C21 H8 SING N N 26 2WQ C23 H9 SING N N 27 2WQ C27 H10 SING N N 28 # 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 2WQ SMILES ACDLabs 12.01 "O=C(O)COc1cc(F)ccc1C(=O)NCC#C" 2WQ InChI InChI 1.03 "InChI=1S/C12H10FNO4/c1-2-5-14-12(17)9-4-3-8(13)6-10(9)18-7-11(15)16/h1,3-4,6H,5,7H2,(H,14,17)(H,15,16)" 2WQ InChIKey InChI 1.03 PZTOBGBKDQCKIG-UHFFFAOYSA-N 2WQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCC#C" 2WQ SMILES CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCC#C" 2WQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCNC(=O)c1ccc(cc1OCC(=O)O)F" 2WQ SMILES "OpenEye OEToolkits" 1.7.6 "C#CCNC(=O)c1ccc(cc1OCC(=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 2WQ "SYSTEMATIC NAME" ACDLabs 12.01 "[5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid" 2WQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-fluoranyl-2-(prop-2-ynylcarbamoyl)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 2WQ "Create component" 2014-03-19 RCSB 2WQ "Initial release" 2015-04-08 RCSB #