data_4EU
# 
_chem_comp.id                                    4EU 
_chem_comp.name                                  "(2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-11 
_chem_comp.pdbx_modified_date                    2016-03-04 
_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                        230.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4EU 
_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        4YKY 
_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 
4EU O2  O1  O 0 1 N N N 2.691  -33.994 -27.276 -0.119 -2.578 -0.043 O2  4EU 1  
4EU C7  C1  C 0 1 N N N 2.077  -34.535 -26.366 -0.098 -1.363 -0.104 C7  4EU 2  
4EU C4  C2  C 0 1 Y N N 1.602  -35.940 -26.491 -1.362 -0.603 -0.127 C4  4EU 3  
4EU C3  C3  C 0 1 Y N N 1.280  -36.665 -25.345 -1.344 0.783  -0.311 C3  4EU 4  
4EU C2  C4  C 0 1 Y N N 0.861  -37.979 -25.428 -2.526 1.489  -0.332 C2  4EU 5  
4EU C5  C5  C 0 1 Y N N 1.497  -36.570 -27.728 -2.582 -1.267 0.030  C5  4EU 6  
4EU C6  C6  C 0 1 Y N N 1.065  -37.884 -27.819 -3.760 -0.553 0.008  C6  4EU 7  
4EU C1  C7  C 0 1 Y N N 0.735  -38.588 -26.665 -3.737 0.825  -0.170 C1  4EU 8  
4EU O1  O2  O 0 1 N N N 0.208  -39.856 -26.742 -4.899 1.524  -0.191 O1  4EU 9  
4EU C8  C8  C 0 1 Y N N 1.885  -33.809 -25.095 1.190  -0.651 -0.149 C8  4EU 10 
4EU C13 C9  C 0 1 Y N N 3.001  -33.485 -24.300 1.672  0.008  0.994  C13 4EU 11 
4EU O4  O3  O 0 1 N N N 4.240  -33.828 -24.711 0.954  -0.009 2.145  O4  4EU 12 
4EU C12 C10 C 0 1 Y N N 2.832  -32.850 -23.078 2.884  0.674  0.940  C12 4EU 13 
4EU C11 C11 C 0 1 Y N N 1.558  -32.538 -22.631 3.615  0.687  -0.240 C11 4EU 14 
4EU O3  O4  O 0 1 N N N 1.388  -31.962 -21.404 4.803  1.340  -0.292 O3  4EU 15 
4EU C10 C12 C 0 1 Y N N 0.447  -32.860 -23.399 3.134  0.032  -1.370 C10 4EU 16 
4EU C9  C13 C 0 1 Y N N 0.617  -33.495 -24.616 1.942  -0.633 -1.329 C9  4EU 17 
4EU H3  H1  H 0 1 N N N 1.359  -36.192 -24.377 -0.403 1.299  -0.437 H3  4EU 18 
4EU H2  H2  H 0 1 N N N 0.632  -38.531 -24.528 -2.512 2.559  -0.474 H2  4EU 19 
4EU H4  H3  H 0 1 N N N 1.755  -36.029 -28.626 -2.602 -2.338 0.168  H4  4EU 20 
4EU H5  H4  H 0 1 N N N 0.985  -38.361 -28.785 -4.703 -1.066 0.129  H5  4EU 21 
4EU H1  H5  H 0 1 N N N 0.043  -40.185 -25.866 -5.185 1.839  0.678  H1  4EU 22 
4EU H10 H6  H 0 1 N N N 4.878  -33.541 -24.069 1.162  -0.752 2.728  H10 4EU 23 
4EU H9  H7  H 0 1 N N N 3.693  -32.599 -22.476 3.261  1.183  1.815  H9  4EU 24 
4EU H8  H8  H 0 1 N N N 2.237  -31.804 -21.007 5.564  0.791  -0.057 H8  4EU 25 
4EU H7  H9  H 0 1 N N N -0.545 -32.616 -23.048 3.709  0.047  -2.284 H7  4EU 26 
4EU H6  H10 H 0 1 N N N -0.251 -33.752 -25.205 1.577  -1.142 -2.208 H6  4EU 27 
# 
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 
4EU C6  C5  DOUB Y N 1  
4EU C6  C1  SING Y N 2  
4EU C5  C4  SING Y N 3  
4EU O2  C7  DOUB N N 4  
4EU O1  C1  SING N N 5  
4EU C1  C2  DOUB Y N 6  
4EU C4  C7  SING N N 7  
4EU C4  C3  DOUB Y N 8  
4EU C7  C8  SING N N 9  
4EU C2  C3  SING Y N 10 
4EU C8  C9  DOUB Y N 11 
4EU C8  C13 SING Y N 12 
4EU O4  C13 SING N N 13 
4EU C9  C10 SING Y N 14 
4EU C13 C12 DOUB Y N 15 
4EU C10 C11 DOUB Y N 16 
4EU C12 C11 SING Y N 17 
4EU C11 O3  SING N N 18 
4EU C3  H3  SING N N 19 
4EU C2  H2  SING N N 20 
4EU C5  H4  SING N N 21 
4EU C6  H5  SING N N 22 
4EU O1  H1  SING N N 23 
4EU O4  H10 SING N N 24 
4EU C12 H9  SING N N 25 
4EU O3  H8  SING N N 26 
4EU C10 H7  SING N N 27 
4EU C9  H6  SING N N 28 
# 
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 
4EU SMILES           ACDLabs              12.01 "O=C(c1ccc(cc1O)O)c2ccc(cc2)O"                                                  
4EU InChI            InChI                1.03  "InChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H" 
4EU InChIKey         InChI                1.03  OKJFKPFBSPZTAH-UHFFFAOYSA-N                                                     
4EU SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)C(=O)c2ccc(O)cc2O"                                                  
4EU SMILES           CACTVS               3.385 "Oc1ccc(cc1)C(=O)c2ccc(O)cc2O"                                                  
4EU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)c2ccc(cc2O)O)O"                                                  
4EU SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)c2ccc(cc2O)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 
4EU "SYSTEMATIC NAME" ACDLabs              12.01 "(2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone"      
4EU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[2,4-bis(oxidanyl)phenyl]-(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 
4EU "Create component" 2015-03-11 RCSB 
4EU "Initial release"  2016-03-09 RCSB 
# 
