data_83X # _chem_comp.id 83X _chem_comp.name "1-[2,4,6-tris(oxidanyl)phenyl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-11 _chem_comp.pdbx_modified_date 2018-04-27 _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 168.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83X _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 5XEY _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 83X C1 C1 C 0 1 Y N N 53.402 28.882 129.262 -0.553 0.000 -0.030 C1 83X 1 83X C2 C2 C 0 1 Y N N 52.032 28.261 129.361 0.155 -1.216 0.011 C2 83X 2 83X C3 C3 C 0 1 Y N N 50.980 28.993 129.767 1.536 -1.205 0.047 C3 83X 3 83X C4 C4 C 0 1 Y N N 51.139 30.440 130.157 2.227 0.001 0.045 C4 83X 4 83X C5 C5 C 0 1 Y N N 52.354 31.028 130.081 1.537 1.206 0.005 C5 83X 5 83X C6 C6 C 0 1 Y N N 53.539 30.197 129.616 0.156 1.216 -0.032 C6 83X 6 83X O1 O1 O 0 1 N N N 51.844 26.910 128.995 -0.517 -2.394 0.014 O1 83X 7 83X O2 O2 O 0 1 N N N 54.780 30.851 129.568 -0.515 2.394 -0.071 O2 83X 8 83X O3 O3 O 0 1 N N N 49.999 31.152 130.584 3.583 0.001 0.082 O3 83X 9 83X O4 O4 O 0 1 N N N 54.516 27.172 127.929 -2.587 -0.001 -1.145 O4 83X 10 83X C7 C7 C 0 1 N N N 54.570 27.986 128.832 -2.013 -0.000 -0.075 C7 83X 11 83X C8 C8 C 0 1 N N N 55.851 28.005 129.635 -2.807 0.000 1.206 C8 83X 12 83X H1 H1 H 0 1 N N N 50.003 28.536 129.815 2.081 -2.137 0.079 H1 83X 13 83X H2 H2 H 0 1 N N N 52.480 32.068 130.345 2.083 2.138 0.003 H2 83X 14 83X H3 H3 H 0 1 N N N 52.622 26.590 128.553 -0.688 -2.752 -0.868 H3 83X 15 83X H4 H4 H 0 1 N N N 54.674 31.752 129.849 -0.733 2.752 0.800 H4 83X 16 83X H5 H5 H 0 1 N N N 50.244 32.045 130.796 4.000 -0.015 -0.791 H5 83X 17 83X H6 H6 H 0 1 N N N 56.541 27.244 129.243 -2.922 -1.023 1.562 H6 83X 18 83X H7 H7 H 0 1 N N N 56.318 28.998 129.557 -2.283 0.590 1.958 H7 83X 19 83X H8 H8 H 0 1 N N N 55.626 27.788 130.690 -3.790 0.435 1.024 H8 83X 20 # 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 83X O4 C7 DOUB N N 1 83X C7 C1 SING N N 2 83X C7 C8 SING N N 3 83X O1 C2 SING N N 4 83X C1 C2 DOUB Y N 5 83X C1 C6 SING Y N 6 83X C2 C3 SING Y N 7 83X O2 C6 SING N N 8 83X C6 C5 DOUB Y N 9 83X C3 C4 DOUB Y N 10 83X C5 C4 SING Y N 11 83X C4 O3 SING N N 12 83X C3 H1 SING N N 13 83X C5 H2 SING N N 14 83X O1 H3 SING N N 15 83X O2 H4 SING N N 16 83X O3 H5 SING N N 17 83X C8 H6 SING N N 18 83X C8 H7 SING N N 19 83X C8 H8 SING N N 20 # 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 83X InChI InChI 1.03 "InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3" 83X InChIKey InChI 1.03 XLEYFDVVXLMULC-UHFFFAOYSA-N 83X SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1c(O)cc(O)cc1O" 83X SMILES CACTVS 3.385 "CC(=O)c1c(O)cc(O)cc1O" 83X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(cc(cc1O)O)O" 83X SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(cc(cc1O)O)O" # 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 83X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[2,4,6-tris(oxidanyl)phenyl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 83X "Create component" 2017-04-11 PDBJ 83X "Initial release" 2018-05-02 RCSB #