data_DBE # _chem_comp.id DBE _chem_comp.name "bis(4-hydroxyphenyl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C13 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 214.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DBE _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 2VKU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DBE C5 C5 C 0 1 Y N N 34.430 55.270 32.272 34.430 55.270 32.272 C5 DBE 1 DBE C4 C4 C 0 1 Y N N 34.094 53.908 32.082 34.094 53.908 32.082 C4 DBE 2 DBE C10 C10 C 0 1 Y N N 35.953 53.680 30.465 35.953 53.680 30.465 C10 DBE 3 DBE C1 C1 C 0 1 Y N N 36.295 55.055 30.655 36.295 55.055 30.655 C1 DBE 4 DBE C6 C6 C 0 1 Y N N 35.525 55.829 31.559 35.525 55.829 31.559 C6 DBE 5 DBE C12 C12 C 0 1 Y N N 34.849 53.107 31.182 34.849 53.107 31.182 C12 DBE 6 DBE O10 O10 O 0 1 N N N 35.162 50.939 30.223 35.162 50.939 30.223 O10 DBE 7 DBE C11 C11 C 0 1 N N N 34.472 51.625 30.988 34.472 51.625 30.988 C11 DBE 8 DBE C13 C13 C 0 1 Y N N 33.296 50.937 31.670 33.296 50.937 31.670 C13 DBE 9 DBE C18 C18 C 0 1 Y N N 33.380 50.585 33.061 33.380 50.585 33.061 C18 DBE 10 DBE C17 C17 C 0 1 Y N N 32.280 49.944 33.700 32.280 49.944 33.700 C17 DBE 11 DBE C16 C16 C 0 1 Y N N 31.114 49.658 32.956 31.114 49.658 32.956 C16 DBE 12 DBE C15 C15 C 0 1 Y N N 31.025 49.999 31.581 31.025 49.999 31.581 C15 DBE 13 DBE C14 C14 C 0 1 Y N N 32.106 50.636 30.932 32.106 50.636 30.932 C14 DBE 14 DBE O23 O23 O 0 1 N N N 35.828 57.125 31.754 35.828 57.125 31.754 O23 DBE 15 DBE O24 O24 O 0 1 N N N 30.060 49.048 33.563 30.060 49.048 33.563 O24 DBE 16 DBE H1 H1 H 0 1 N N N 37.124 55.495 30.120 37.124 55.495 30.120 H1 DBE 17 DBE H10 H10 H 0 1 N N N 36.526 53.071 29.781 36.526 53.071 29.781 H10 DBE 18 DBE H4 H4 H 0 1 N N N 33.263 53.477 32.621 33.263 53.477 32.621 H4 DBE 19 DBE H5 H5 H 0 1 N N N 33.858 55.881 32.955 33.858 55.881 32.955 H5 DBE 20 DBE H23 H23 H 0 1 N N N 35.899 57.297 32.686 35.899 57.297 32.686 H23 DBE 21 DBE H14 H14 H 0 1 N N N 32.036 50.894 29.886 32.036 50.895 29.886 H14 DBE 22 DBE H18 H18 H 0 1 N N N 34.276 50.806 33.621 34.276 50.806 33.621 H18 DBE 23 DBE H15 H15 H 0 1 N N N 30.126 49.770 31.028 30.126 49.770 31.028 H15 DBE 24 DBE H17 H17 H 0 1 N N N 32.337 49.679 34.745 32.337 49.679 34.745 H17 DBE 25 DBE H24 H24 H 0 1 N N N 30.261 48.906 34.480 30.261 48.906 34.480 H24 DBE 26 # 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 DBE C1 C6 DOUB Y N 1 DBE C1 C10 SING Y N 2 DBE C4 C5 DOUB Y N 3 DBE C4 C12 SING Y N 4 DBE C5 C6 SING Y N 5 DBE C6 O23 SING N N 6 DBE O10 C11 DOUB N N 7 DBE C11 C12 SING N N 8 DBE C11 C13 SING N N 9 DBE C12 C10 DOUB Y N 10 DBE C13 C14 DOUB Y N 11 DBE C13 C18 SING Y N 12 DBE C14 C15 SING Y N 13 DBE C15 C16 DOUB Y N 14 DBE C16 C17 SING Y N 15 DBE C16 O24 SING N N 16 DBE C17 C18 DOUB Y N 17 DBE C1 H1 SING N N 18 DBE C10 H10 SING N N 19 DBE C4 H4 SING N N 20 DBE C5 H5 SING N N 21 DBE O23 H23 SING N N 22 DBE C14 H14 SING N N 23 DBE C18 H18 SING N N 24 DBE C15 H15 SING N N 25 DBE C17 H17 SING N N 26 DBE O24 H24 SING N N 27 # 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 DBE SMILES ACDLabs 10.04 "O=C(c1ccc(O)cc1)c2ccc(O)cc2" DBE SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)C(=O)c2ccc(O)cc2" DBE SMILES CACTVS 3.341 "Oc1ccc(cc1)C(=O)c2ccc(O)cc2" DBE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)c2ccc(cc2)O)O" DBE SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)c2ccc(cc2)O)O" DBE InChI InChI 1.03 "InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H" DBE InChIKey InChI 1.03 RXNYJUSEXLAVNQ-UHFFFAOYSA-N # 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 DBE "SYSTEMATIC NAME" ACDLabs 10.04 "bis(4-hydroxyphenyl)methanone" DBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "bis(4-hydroxyphenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DBE "Create component" 2007-12-29 EBI DBE "Modify aromatic_flag" 2011-06-04 RCSB DBE "Modify descriptor" 2011-06-04 RCSB #