data_4EV
# 
_chem_comp.id                                    4EV 
_chem_comp.name                                  "(2,4-dihydroxyphenyl)(3-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                     4EV 
_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        4YKZ 
_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 
4EV O2  O1  O 0 1 N N N -2.690 34.103 -27.230 -0.422 -2.354 0.021  O2  4EV 1  
4EV C7  C1  C 0 1 N N N -2.065 34.600 -26.300 -0.242 -1.156 -0.086 C7  4EV 2  
4EV C5  C2  C 0 1 Y N N -1.529 35.986 -26.407 -1.399 -0.239 -0.166 C5  4EV 3  
4EV C4  C3  C 0 1 Y N N -1.373 36.776 -25.270 -1.199 1.123  -0.403 C4  4EV 4  
4EV C3  C4  C 0 1 Y N N -0.997 38.100 -25.382 -2.281 1.976  -0.476 C3  4EV 5  
4EV C2  C5  C 0 1 Y N N -0.756 38.656 -26.627 -3.564 1.487  -0.316 C2  4EV 6  
4EV C6  C6  C 0 1 Y N N -1.267 36.537 -27.664 -2.696 -0.731 -0.010 C6  4EV 7  
4EV C1  C7  C 0 1 Y N N -0.878 37.866 -27.762 -3.773 0.135  -0.079 C1  4EV 8  
4EV O1  O2  O 0 1 N N N -0.583 38.376 -28.998 -5.037 -0.340 0.072  O1  4EV 9  
4EV C8  C8  C 0 1 Y N N -1.887 33.821 -25.053 1.127  -0.619 -0.131 C8  4EV 10 
4EV C13 C9  C 0 1 Y N N -3.014 33.348 -24.348 1.672  0.019  0.996  C13 4EV 11 
4EV O4  O3  O 0 1 N N N -4.274 33.554 -24.824 0.939  0.143  2.131  O4  4EV 12 
4EV C12 C10 C 0 1 Y N N -2.860 32.653 -23.156 2.961  0.520  0.942  C12 4EV 13 
4EV C11 C11 C 0 1 Y N N -1.585 32.402 -22.662 3.706  0.390  -0.222 C11 4EV 14 
4EV O3  O4  O 0 1 N N N -1.401 31.729 -21.484 4.970  0.882  -0.273 O3  4EV 15 
4EV C10 C12 C 0 1 Y N N -0.468 32.846 -23.351 3.163  -0.243 -1.336 C10 4EV 16 
4EV C9  C13 C 0 1 Y N N -0.621 33.552 -24.531 1.894  -0.746 -1.294 C9  4EV 17 
4EV H4  H1  H 0 1 N N N -1.548 36.349 -24.293 -0.198 1.508  -0.528 H4  4EV 18 
4EV H3  H2  H 0 1 N N N -0.890 38.705 -24.494 -2.125 3.029  -0.659 H3  4EV 19 
4EV H2  H3  H 0 1 N N N -0.476 39.695 -26.714 -4.407 2.160  -0.374 H2  4EV 20 
4EV H5  H4  H 0 1 N N N -1.366 35.933 -28.554 -2.857 -1.784 0.169  H5  4EV 21 
4EV H1  H5  H 0 1 N N N -0.334 39.289 -28.913 -5.350 -0.342 0.988  H1  4EV 22 
4EV H10 H6  H 0 1 N N N -4.231 33.798 -25.741 1.040  -0.596 2.747  H10 4EV 23 
4EV H9  H7  H 0 1 N N N -3.728 32.308 -22.614 3.387  1.012  1.804  H9  4EV 24 
4EV H8  H8  H 0 1 N N N -2.245 31.486 -21.123 5.649  0.250  -0.001 H8  4EV 25 
4EV H7  H9  H 0 1 N N N 0.521  32.641 -22.968 3.750  -0.340 -2.237 H7  4EV 26 
4EV H6  H10 H 0 1 N N N 0.255  33.901 -25.058 1.481  -1.240 -2.161 H6  4EV 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 
4EV O1  C1  SING N N 1  
4EV C1  C6  DOUB Y N 2  
4EV C1  C2  SING Y N 3  
4EV C6  C5  SING Y N 4  
4EV O2  C7  DOUB N N 5  
4EV C2  C3  DOUB Y N 6  
4EV C5  C7  SING N N 7  
4EV C5  C4  DOUB Y N 8  
4EV C7  C8  SING N N 9  
4EV C3  C4  SING Y N 10 
4EV C8  C9  DOUB Y N 11 
4EV C8  C13 SING Y N 12 
4EV O4  C13 SING N N 13 
4EV C9  C10 SING Y N 14 
4EV C13 C12 DOUB Y N 15 
4EV C10 C11 DOUB Y N 16 
4EV C12 C11 SING Y N 17 
4EV C11 O3  SING N N 18 
4EV C4  H4  SING N N 19 
4EV C3  H3  SING N N 20 
4EV C2  H2  SING N N 21 
4EV C6  H5  SING N N 22 
4EV O1  H1  SING N N 23 
4EV O4  H10 SING N N 24 
4EV C12 H9  SING N N 25 
4EV O3  H8  SING N N 26 
4EV C10 H7  SING N N 27 
4EV 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 
4EV SMILES           ACDLabs              12.01 "O=C(c1ccc(cc1O)O)c2cccc(c2)O"                                                  
4EV InChI            InChI                1.03  "InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H" 
4EV InChIKey         InChI                1.03  NBKYIYGREQXQJY-UHFFFAOYSA-N                                                     
4EV SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(c(O)c1)C(=O)c2cccc(O)c2"                                                
4EV SMILES           CACTVS               3.385 "Oc1ccc(c(O)c1)C(=O)c2cccc(O)c2"                                                
4EV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)C(=O)c2ccc(cc2O)O"                                                
4EV SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)C(=O)c2ccc(cc2O)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 
4EV "SYSTEMATIC NAME" ACDLabs              12.01 "(2,4-dihydroxyphenyl)(3-hydroxyphenyl)methanone"      
4EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[2,4-bis(oxidanyl)phenyl]-(3-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 
4EV "Create component" 2015-03-11 RCSB 
4EV "Initial release"  2016-03-09 RCSB 
# 
