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 #