data_FBG # _chem_comp.id FBG _chem_comp.name "6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-28 _chem_comp.pdbx_modified_date 2013-01-25 _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 198.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FBG _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 3VQB _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 FBG F14 F14 F 0 1 N N N 7.883 24.671 12.338 2.054 -2.990 -0.023 F14 FBG 1 FBG C5 C5 C 0 1 Y N N 8.231 23.861 11.354 1.229 -1.920 -0.013 C5 FBG 2 FBG C6 C6 C 0 1 Y N N 7.243 23.049 10.789 1.757 -0.646 -0.001 C6 FBG 3 FBG C1 C1 C 0 1 Y N N 7.601 22.149 9.774 0.903 0.461 0.010 C1 FBG 4 FBG C11 C11 C 0 1 N N N 6.662 21.225 9.057 1.459 1.826 0.023 C11 FBG 5 FBG O13 O13 O 0 1 N N N 5.717 21.861 8.565 0.714 2.785 0.032 O13 FBG 6 FBG O12 O12 O 0 1 N N N 6.834 19.958 8.964 2.794 2.009 0.024 O12 FBG 7 FBG C4 C4 C 0 1 Y N N 9.591 23.875 10.967 -0.145 -2.107 -0.022 C4 FBG 8 FBG C3 C3 C 0 1 Y N N 9.982 23.017 9.940 -1.000 -1.021 -0.013 C3 FBG 9 FBG C7 C7 C 0 1 N N N 11.382 22.924 9.385 -2.491 -1.247 -0.027 C7 FBG 10 FBG O8 O8 O 0 1 N N N 11.489 22.066 8.204 -3.155 -0.039 0.357 O8 FBG 11 FBG C9 C9 C 0 1 N N N 10.318 21.852 7.440 -2.677 1.112 -0.349 C9 FBG 12 FBG O10 O10 O 0 1 N N N 9.349 21.314 8.317 -1.314 1.340 0.021 O10 FBG 13 FBG C2 C2 C 0 1 Y N N 8.979 22.137 9.318 -0.486 0.265 0.008 C2 FBG 14 FBG H1 H1 H 0 1 N N N 6.220 23.114 11.129 2.828 -0.503 0.001 H1 FBG 15 FBG H2 H2 H 0 1 N N N 6.125 19.578 8.459 3.111 2.923 0.033 H2 FBG 16 FBG H3 H3 H 0 1 N N N 10.303 24.528 11.450 -0.550 -3.108 -0.037 H3 FBG 17 FBG H4 H4 H 0 1 N N N 12.040 22.521 10.168 -2.806 -1.533 -1.031 H4 FBG 18 FBG H5 H5 H 0 1 N N N 11.715 23.936 9.111 -2.745 -2.042 0.674 H5 FBG 19 FBG H6 H6 H 0 1 N N N 9.961 22.804 7.020 -2.740 0.935 -1.423 H6 FBG 20 FBG H7 H7 H 0 1 N N N 10.523 21.145 6.623 -3.279 1.981 -0.083 H7 FBG 21 # 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 FBG C9 O8 SING N N 1 FBG C9 O10 SING N N 2 FBG O8 C7 SING N N 3 FBG O10 C2 SING N N 4 FBG O13 C11 DOUB N N 5 FBG O12 C11 SING N N 6 FBG C11 C1 SING N N 7 FBG C2 C1 DOUB Y N 8 FBG C2 C3 SING Y N 9 FBG C7 C3 SING N N 10 FBG C1 C6 SING Y N 11 FBG C3 C4 DOUB Y N 12 FBG C6 C5 DOUB Y N 13 FBG C4 C5 SING Y N 14 FBG C5 F14 SING N N 15 FBG C6 H1 SING N N 16 FBG O12 H2 SING N N 17 FBG C4 H3 SING N N 18 FBG C7 H4 SING N N 19 FBG C7 H5 SING N N 20 FBG C9 H6 SING N N 21 FBG C9 H7 SING N N 22 # 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 FBG SMILES ACDLabs 12.01 "O=C(O)c2cc(F)cc1c2OCOC1" FBG InChI InChI 1.03 "InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)" FBG InChIKey InChI 1.03 HWBALMSPYAUMMB-UHFFFAOYSA-N FBG SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cc(F)cc2COCOc12" FBG SMILES CACTVS 3.370 "OC(=O)c1cc(F)cc2COCOc12" FBG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1COCO2)C(=O)O)F" FBG SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1COCO2)C(=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 FBG "SYSTEMATIC NAME" ACDLabs 12.01 "6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid" FBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-fluoranyl-4H-1,3-benzodioxine-8-carboxylic 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 FBG "Create component" 2012-03-28 PDBJ FBG "Initial release" 2013-01-25 RCSB #