data_WFG # _chem_comp.id WFG _chem_comp.name "6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 2013-08-07 _chem_comp.pdbx_modified_date 2013-08-16 _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 339.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WFG _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 3WFG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 WFG C1 C1 C 0 1 Y N N 1.581 30.842 42.248 -0.853 1.621 1.648 C1 WFG 1 WFG C2 C2 C 0 1 Y N N 0.728 33.672 40.685 1.821 -1.296 1.263 C2 WFG 2 WFG C3 C3 C 0 1 Y N N 1.703 33.114 38.587 2.407 -1.440 -1.074 C3 WFG 3 WFG C4 C4 C 0 1 Y N N 2.064 30.648 43.524 -2.156 1.259 1.916 C4 WFG 4 WFG C5 C5 C 0 1 Y N N 1.463 34.834 40.716 1.775 -2.673 1.331 C5 WFG 5 WFG C6 C6 C 0 1 Y N N 2.432 34.287 38.626 2.369 -2.816 -0.993 C6 WFG 6 WFG C7 C7 C 0 1 Y N N -0.529 29.943 42.898 -0.997 0.533 -0.514 C7 WFG 7 WFG C8 C8 C 0 1 Y N N 0.841 32.790 39.631 2.138 -0.669 0.057 C8 WFG 8 WFG C9 C9 C 0 1 Y N N 0.277 30.504 41.912 -0.261 1.262 0.431 C9 WFG 9 WFG C10 C10 C 0 1 Y N N -0.038 29.750 44.175 -2.297 0.166 -0.232 C10 WFG 10 WFG C11 C11 C 0 1 Y N N 1.242 30.107 44.498 -2.882 0.534 0.983 C11 WFG 11 WFG C12 C12 C 0 1 Y N N 2.292 35.137 39.685 2.049 -3.434 0.205 C12 WFG 12 WFG C13 C13 C 0 1 N N N 0.043 31.553 39.598 2.187 0.809 -0.022 C13 WFG 13 WFG C14 C14 C 0 1 N N N -0.242 30.654 40.548 1.125 1.647 0.145 C14 WFG 14 WFG C15 C15 C 0 1 N N N -0.751 31.155 38.401 3.387 1.607 -0.285 C15 WFG 15 WFG C16 C16 C 0 1 N N N -0.520 29.193 46.487 -4.390 -0.631 -1.013 C16 WFG 16 WFG C17 C17 C 0 1 N N N 0.734 29.961 46.797 -5.053 0.114 0.117 C17 WFG 17 WFG C18 C18 C 0 1 N N S -1.168 29.606 40.037 1.657 3.052 -0.023 C18 WFG 18 WFG C19 C19 C 0 1 N N N -0.599 28.215 40.069 0.962 3.740 -1.199 C19 WFG 19 WFG N20 N20 N 0 1 N N N -0.857 29.179 45.177 -3.045 -0.579 -1.156 N20 WFG 20 WFG O21 O21 O 0 1 N N N -0.817 31.719 37.313 4.498 1.152 -0.475 O21 WFG 21 WFG O22 O22 O 0 1 N N N -1.199 28.688 47.384 -5.059 -1.276 -1.792 O22 WFG 22 WFG O23 O23 O 0 1 N N N 1.744 29.889 45.779 -4.168 0.175 1.238 O23 WFG 23 WFG O24 O24 O 0 1 N N N -1.414 30.007 38.689 3.081 2.917 -0.288 O24 WFG 24 WFG F25 F25 F 0 1 N N N 3.017 36.296 39.742 2.013 -4.782 0.280 F25 WFG 25 WFG H1 H1 H 0 1 N N N 2.229 31.265 41.495 -0.290 2.186 2.376 H1 WFG 26 WFG H2 H2 H 0 1 N N N 0.053 33.447 41.497 1.607 -0.704 2.140 H2 WFG 27 WFG H3 H3 H 0 1 N N N 1.802 32.446 37.744 2.657 -0.960 -2.009 H3 WFG 28 WFG H4 H4 H 0 1 N N N 3.082 30.917 43.764 -2.612 1.541 2.853 H4 WFG 29 WFG H5 H5 H 0 1 N N N 1.381 35.504 41.559 1.526 -3.159 2.262 H5 WFG 30 WFG H6 H6 H 0 1 N N N 3.110 34.531 37.822 2.577 -3.414 -1.869 H6 WFG 31 WFG H7 H7 H 0 1 N N N -1.544 29.657 42.664 -0.544 0.250 -1.453 H7 WFG 32 WFG H8 H8 H 0 1 N N N 1.158 29.563 47.731 -5.287 1.128 -0.205 H8 WFG 33 WFG H9 H9 H 0 1 N N N 0.463 31.018 46.938 -5.973 -0.399 0.399 H9 WFG 34 WFG H10 H10 H 0 1 N N N -2.102 29.629 40.618 1.500 3.624 0.891 H10 WFG 35 WFG H11 H11 H 0 1 N N N -0.414 27.918 41.112 -0.111 3.784 -1.013 H11 WFG 36 WFG H12 H12 H 0 1 N N N -1.314 27.516 39.610 1.353 4.752 -1.311 H12 WFG 37 WFG H13 H13 H 0 1 N N N 0.347 28.193 39.508 1.149 3.175 -2.113 H13 WFG 38 WFG H14 H14 H 0 1 N N N -1.718 28.748 44.907 -2.607 -1.034 -1.892 H14 WFG 39 # 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 WFG O21 C15 DOUB N N 1 WFG C15 O24 SING N N 2 WFG C15 C13 SING N N 3 WFG C3 C6 DOUB Y N 4 WFG C3 C8 SING Y N 5 WFG C6 C12 SING Y N 6 WFG O24 C18 SING N N 7 WFG C13 C8 SING N N 8 WFG C13 C14 DOUB N N 9 WFG C8 C2 DOUB Y N 10 WFG C12 F25 SING N N 11 WFG C12 C5 DOUB Y N 12 WFG C18 C19 SING N N 13 WFG C18 C14 SING N N 14 WFG C14 C9 SING N N 15 WFG C2 C5 SING Y N 16 WFG C9 C1 DOUB Y N 17 WFG C9 C7 SING Y N 18 WFG C1 C4 SING Y N 19 WFG C7 C10 DOUB Y N 20 WFG C4 C11 DOUB Y N 21 WFG C10 C11 SING Y N 22 WFG C10 N20 SING N N 23 WFG C11 O23 SING N N 24 WFG N20 C16 SING N N 25 WFG O23 C17 SING N N 26 WFG C16 C17 SING N N 27 WFG C16 O22 DOUB N N 28 WFG C1 H1 SING N N 29 WFG C2 H2 SING N N 30 WFG C3 H3 SING N N 31 WFG C4 H4 SING N N 32 WFG C5 H5 SING N N 33 WFG C6 H6 SING N N 34 WFG C7 H7 SING N N 35 WFG C17 H8 SING N N 36 WFG C17 H9 SING N N 37 WFG C18 H10 SING N N 38 WFG C19 H11 SING N N 39 WFG C19 H12 SING N N 40 WFG C19 H13 SING N N 41 WFG N20 H14 SING N N 42 # 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 WFG SMILES ACDLabs 12.01 "Fc4ccc(C=3C(=O)OC(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4" WFG InChI InChI 1.03 "InChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1" WFG InChIKey InChI 1.03 FLUKKJOWQPEDIT-JTQLQIEISA-N WFG SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4" WFG SMILES CACTVS 3.385 "C[CH]1OC(=O)C(=C1c2ccc3OCC(=O)Nc3c2)c4ccc(F)cc4" WFG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4" WFG SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4" # 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 WFG "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one" WFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxidanylidene-2H-furan-3-yl]-4H-1,4-benzoxazin-3-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 WFG "Create component" 2013-08-07 PDBJ WFG "Initial release" 2013-08-21 RCSB #