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                    2008-10-14 
_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 N N 2  
DBE C4  C5  DOUB Y N 3  
DBE C4  C12 SING Y N 4  
DBE C5  C6  SING N N 5  
DBE C6  O23 SING N N 6  
DBE O10 C11 DOUB Y N 7  
DBE C11 C12 SING Y N 8  
DBE C11 C13 SING N N 9  
DBE C12 C10 DOUB N N 10 
DBE C13 C14 DOUB Y N 11 
DBE C13 C18 SING N N 12 
DBE C14 C15 SING N N 13 
DBE C15 C16 DOUB N N 14 
DBE C16 C17 SING Y N 15 
DBE C16 O24 SING Y N 16 
DBE C17 C18 DOUB N N 17 
DBE C1  H1  SING Y N 18 
DBE C10 H10 SING N N 19 
DBE C4  H4  SING Y N 20 
DBE C5  H5  SING N N 21 
DBE O23 H23 SING Y N 22 
DBE C14 H14 SING N N 23 
DBE C18 H18 SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b RXNYJUSEXLAVNQ-UHFFFAOYAR                                                  
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                                                
# 
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 
# 
