data_WFF # _chem_comp.id WFF _chem_comp.name "6-[4-(2,4-difluorophenyl)-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 "C18 H11 F2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-06 _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 343.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WFF _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 3WFF _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 WFF C1 C1 C 0 1 Y N N 4.133 6.011 59.466 -0.601 -0.324 1.750 C1 WFF 1 WFF C2 C2 C 0 1 Y N N 2.702 9.715 58.139 2.966 0.797 1.076 C2 WFF 2 WFF C3 C3 C 0 1 Y N N 4.528 5.199 60.509 -1.776 0.350 2.003 C3 WFF 3 WFF C4 C4 C 0 1 Y N N 2.218 10.550 59.130 3.236 2.149 1.026 C4 WFF 4 WFF C5 C5 C 0 1 Y N N 3.673 4.073 58.149 -1.547 -1.197 -0.305 C5 WFF 5 WFF C6 C6 C 0 1 Y N N 0.874 8.798 60.043 2.153 2.300 -1.113 C6 WFF 6 WFF C7 C7 C 0 1 Y N N 3.698 5.451 58.273 -0.475 -1.104 0.593 C7 WFF 7 WFF C8 C8 C 0 1 Y N N 2.249 8.407 58.105 2.288 0.185 0.022 C8 WFF 8 WFF C9 C9 C 0 1 Y N N 4.065 3.267 59.196 -2.723 -0.527 -0.037 C9 WFF 9 WFF C10 C10 C 0 1 Y N N 4.481 3.828 60.374 -2.839 0.253 1.117 C10 WFF 10 WFF C11 C11 C 0 1 Y N N 1.322 10.092 60.069 2.832 2.901 -0.065 C11 WFF 11 WFF C12 C12 C 0 1 Y N N 1.344 7.980 59.043 1.887 0.945 -1.079 C12 WFF 12 WFF C13 C13 C 0 1 N N N 2.695 7.481 57.084 1.996 -1.266 0.070 C13 WFF 13 WFF C14 C14 C 0 1 N N N 3.273 6.278 57.139 0.776 -1.821 0.322 C14 WFF 14 WFF C15 C15 C 0 1 N N N 2.525 7.790 55.658 2.969 -2.339 -0.152 C15 WFF 15 WFF C16 C16 C 0 1 N N N 4.183 1.040 60.127 -4.820 0.275 -0.804 C16 WFF 16 WFF C17 C17 C 0 1 N N N 3.512 5.748 55.766 0.966 -3.319 0.268 C17 WFF 17 WFF C18 C18 C 0 1 N N N 4.152 1.777 61.446 -4.736 1.372 0.227 C18 WFF 18 WFF N19 N19 N 0 1 N N N 4.059 1.883 59.058 -3.809 -0.607 -0.922 N19 WFF 19 WFF O20 O20 O 0 1 N N N 2.028 8.812 55.228 4.147 -2.169 -0.400 O20 WFF 20 WFF O21 O21 O 0 1 N N N 4.307 -0.180 60.049 -5.794 0.187 -1.522 O21 WFF 21 WFF O22 O22 O 0 1 N N N 4.908 3.012 61.393 -4.004 0.907 1.364 O22 WFF 22 WFF O23 O23 O 0 1 N N N 3.024 6.774 54.911 2.370 -3.539 -0.041 O23 WFF 23 WFF F24 F24 F 0 1 N N N 0.831 10.863 61.053 3.099 4.224 -0.107 F24 WFF 24 WFF F25 F25 F 0 1 N N N 0.902 6.721 58.997 1.230 0.358 -2.104 F25 WFF 25 WFF H1 H1 H 0 1 N N N 4.162 7.085 59.578 0.225 -0.247 2.441 H1 WFF 26 WFF H2 H2 H 0 1 N N N 3.414 10.074 57.411 3.282 0.213 1.927 H2 WFF 27 WFF H3 H3 H 0 1 N N N 4.875 5.638 61.433 -1.870 0.954 2.893 H3 WFF 28 WFF H4 H4 H 0 1 N N N 2.548 11.578 59.167 3.765 2.623 1.840 H4 WFF 29 WFF H5 H5 H 0 1 N N N 3.343 3.625 57.223 -1.456 -1.797 -1.199 H5 WFF 30 WFF H6 H6 H 0 1 N N N 0.176 8.433 60.782 1.839 2.890 -1.961 H6 WFF 31 WFF H7 H7 H 0 1 N N N 2.959 4.811 55.607 0.713 -3.764 1.230 H7 WFF 32 WFF H8 H8 H 0 1 N N N 4.585 5.574 55.595 0.344 -3.747 -0.518 H8 WFF 33 WFF H9 H9 H 0 1 N N N 3.107 2.010 61.699 -4.240 2.240 -0.208 H9 WFF 34 WFF H10 H10 H 0 1 N N N 4.582 1.130 62.225 -5.741 1.649 0.545 H10 WFF 35 WFF H11 H11 H 0 1 N N N 3.960 1.490 58.144 -3.838 -1.296 -1.605 H11 WFF 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 WFF O23 C15 SING N N 1 WFF O23 C17 SING N N 2 WFF O20 C15 DOUB N N 3 WFF C15 C13 SING N N 4 WFF C17 C14 SING N N 5 WFF C13 C14 DOUB N N 6 WFF C13 C8 SING N N 7 WFF C14 C7 SING N N 8 WFF C8 C2 DOUB Y N 9 WFF C8 C12 SING Y N 10 WFF C2 C4 SING Y N 11 WFF C5 C7 DOUB Y N 12 WFF C5 C9 SING Y N 13 WFF C7 C1 SING Y N 14 WFF F25 C12 SING N N 15 WFF C12 C6 DOUB Y N 16 WFF N19 C9 SING N N 17 WFF N19 C16 SING N N 18 WFF C4 C11 DOUB Y N 19 WFF C9 C10 DOUB Y N 20 WFF C1 C3 DOUB Y N 21 WFF C6 C11 SING Y N 22 WFF O21 C16 DOUB N N 23 WFF C11 F24 SING N N 24 WFF C16 C18 SING N N 25 WFF C10 C3 SING Y N 26 WFF C10 O22 SING N N 27 WFF O22 C18 SING N N 28 WFF C1 H1 SING N N 29 WFF C2 H2 SING N N 30 WFF C3 H3 SING N N 31 WFF C4 H4 SING N N 32 WFF C5 H5 SING N N 33 WFF C6 H6 SING N N 34 WFF C17 H7 SING N N 35 WFF C17 H8 SING N N 36 WFF C18 H9 SING N N 37 WFF C18 H10 SING N N 38 WFF N19 H11 SING N N 39 # 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 WFF SMILES ACDLabs 12.01 "Fc4ccc(C=3C(=O)OCC=3c2cc1NC(=O)COc1cc2)c(F)c4" WFF InChI InChI 1.03 "InChI=1S/C18H11F2NO4/c19-10-2-3-11(13(20)6-10)17-12(7-25-18(17)23)9-1-4-15-14(5-9)21-16(22)8-24-15/h1-6H,7-8H2,(H,21,22)" WFF InChIKey InChI 1.03 YDHMBCOVDPWSQA-UHFFFAOYSA-N WFF SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)Nc4c3" WFF SMILES CACTVS 3.385 "Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)Nc4c3" WFF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F)F)NC(=O)CO2" WFF SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C3=C(C(=O)OC3)c4ccc(cc4F)F)NC(=O)CO2" # 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 WFF "SYSTEMATIC NAME" ACDLabs 12.01 "6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one" WFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[4-[2,4-bis(fluoranyl)phenyl]-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 WFF "Create component" 2013-08-06 PDBJ WFF "Initial release" 2013-08-21 RCSB #