data_1R5 # _chem_comp.id 1R5 _chem_comp.name "7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-03 _chem_comp.pdbx_modified_date 2013-05-24 _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 255.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1R5 _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 4KIL _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 1R5 F F F 0 1 N N N 11.135 20.099 -19.311 -6.247 0.624 0.003 F 1R5 1 1R5 C10 C10 C 0 1 Y N N 11.017 20.443 -18.025 -4.921 0.362 0.002 C10 1R5 2 1R5 C9 C9 C 0 1 Y N N 11.192 19.485 -17.043 -4.476 -0.950 0.003 C9 1R5 3 1R5 C8 C8 C 0 1 Y N N 11.116 19.857 -15.693 -3.124 -1.222 0.002 C8 1R5 4 1R5 C11 C11 C 0 1 Y N N 10.772 21.758 -17.699 -4.011 1.407 -0.007 C11 1R5 5 1R5 C12 C12 C 0 1 Y N N 10.685 22.142 -16.381 -2.656 1.144 -0.008 C12 1R5 6 1R5 C7 C7 C 0 1 Y N N 10.844 21.183 -15.385 -2.204 -0.175 -0.001 C7 1R5 7 1R5 C6 C6 C 0 1 Y N N 10.758 21.634 -13.976 -0.750 -0.462 -0.001 C6 1R5 8 1R5 C5 C5 C 0 1 Y N N 10.244 20.771 -12.993 0.162 0.587 0.002 C5 1R5 9 1R5 C4 C4 C 0 1 Y N N 10.178 21.236 -11.675 1.525 0.316 0.001 C4 1R5 10 1R5 N N N 0 1 N N N 9.634 20.290 -10.666 2.440 1.349 0.003 N 1R5 11 1R5 C C C 0 1 N N N 9.523 20.746 -9.348 3.763 1.105 0.002 C 1R5 12 1R5 O O O 0 1 N N N 9.066 20.014 -8.475 4.546 2.039 0.004 O 1R5 13 1R5 C13 C13 C 0 1 Y N N 11.241 22.942 -13.654 -0.303 -1.788 0.001 C13 1R5 14 1R5 C14 C14 C 0 1 Y N N 11.171 23.406 -12.337 1.032 -2.066 0.000 C14 1R5 15 1R5 C3 C3 C 0 1 Y N N 10.635 22.546 -11.341 1.965 -1.021 -0.002 C3 1R5 16 1R5 C2 C2 C 0 1 N N N 10.583 23.026 -9.938 3.400 -1.306 -0.002 C2 1R5 17 1R5 C1 C1 C 0 1 N N N 10.019 22.094 -8.982 4.273 -0.264 -0.001 C1 1R5 18 1R5 O1 O1 O 0 1 N N N 9.958 22.457 -7.693 5.614 -0.494 -0.003 O1 1R5 19 1R5 H1 H1 H 0 1 N N N 11.386 18.458 -17.314 -5.190 -1.761 0.006 H1 1R5 20 1R5 H2 H2 H 0 1 N N N 11.266 19.128 -14.910 -2.778 -2.246 0.004 H2 1R5 21 1R5 H3 H3 H 0 1 N N N 10.648 22.492 -18.482 -4.362 2.428 -0.013 H3 1R5 22 1R5 H4 H4 H 0 1 N N N 10.496 23.173 -16.123 -1.947 1.959 -0.016 H4 1R5 23 1R5 H5 H5 H 0 1 N N N 9.909 19.776 -13.248 -0.188 1.609 0.004 H5 1R5 24 1R5 H6 H6 H 0 1 N N N 9.358 19.363 -10.920 2.125 2.266 0.005 H6 1R5 25 1R5 H7 H7 H 0 1 N N N 11.659 23.570 -14.427 -1.019 -2.596 0.003 H7 1R5 26 1R5 H8 H8 H 0 1 N N N 11.517 24.397 -12.082 1.370 -3.092 0.002 H8 1R5 27 1R5 H9 H9 H 0 1 N N N 10.941 24.003 -9.649 3.759 -2.324 -0.004 H9 1R5 28 1R5 H10 H10 H 0 1 N N N 9.579 21.751 -7.182 6.151 0.310 -0.001 H10 1R5 29 # 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 1R5 F C10 SING N N 1 1R5 C10 C11 DOUB Y N 2 1R5 C10 C9 SING Y N 3 1R5 C11 C12 SING Y N 4 1R5 C9 C8 DOUB Y N 5 1R5 C12 C7 DOUB Y N 6 1R5 C8 C7 SING Y N 7 1R5 C7 C6 SING N N 8 1R5 C6 C13 DOUB Y N 9 1R5 C6 C5 SING Y N 10 1R5 C13 C14 SING Y N 11 1R5 C5 C4 DOUB Y N 12 1R5 C14 C3 DOUB Y N 13 1R5 C4 C3 SING Y N 14 1R5 C4 N SING N N 15 1R5 C3 C2 SING N N 16 1R5 N C SING N N 17 1R5 C2 C1 DOUB N N 18 1R5 C C1 SING N N 19 1R5 C O DOUB N N 20 1R5 C1 O1 SING N N 21 1R5 C9 H1 SING N N 22 1R5 C8 H2 SING N N 23 1R5 C11 H3 SING N N 24 1R5 C12 H4 SING N N 25 1R5 C5 H5 SING N N 26 1R5 N H6 SING N N 27 1R5 C13 H7 SING N N 28 1R5 C14 H8 SING N N 29 1R5 C2 H9 SING N N 30 1R5 O1 H10 SING N N 31 # 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 1R5 SMILES ACDLabs 12.01 "Fc3ccc(c1ccc2c(c1)NC(=O)C(O)=C2)cc3" 1R5 InChI InChI 1.03 "InChI=1S/C15H10FNO2/c16-12-5-3-9(4-6-12)10-1-2-11-8-14(18)15(19)17-13(11)7-10/h1-8,18H,(H,17,19)" 1R5 InChIKey InChI 1.03 YFFXAOFQLPIPER-UHFFFAOYSA-N 1R5 SMILES_CANONICAL CACTVS 3.370 "OC1=Cc2ccc(cc2NC1=O)c3ccc(F)cc3" 1R5 SMILES CACTVS 3.370 "OC1=Cc2ccc(cc2NC1=O)c3ccc(F)cc3" 1R5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc3c(c2)NC(=O)C(=C3)O)F" 1R5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc3c(c2)NC(=O)C(=C3)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 1R5 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one" 1R5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(4-fluorophenyl)-3-oxidanyl-1H-quinolin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1R5 "Create component" 2013-05-03 RCSB 1R5 "Initial release" 2013-05-29 RCSB #