data_4ET # _chem_comp.id 4ET _chem_comp.name "(5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Cl O3" _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 248.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ET _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 4YKX _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 4ET CL CL1 CL 0 0 N N N 33.247 12.466 23.283 -4.222 1.662 -0.233 CL 4ET 1 4ET C10 C1 C 0 1 Y N N 31.682 11.792 23.671 -3.023 0.453 0.104 C10 4ET 2 4ET C9 C2 C 0 1 Y N N 31.535 11.076 24.838 -1.865 0.408 -0.643 C9 4ET 3 4ET C11 C3 C 0 1 Y N N 30.603 12.088 22.863 -3.231 -0.460 1.127 C11 4ET 4 4ET C12 C4 C 0 1 Y N N 29.339 11.686 23.263 -2.284 -1.426 1.404 C12 4ET 5 4ET C13 C5 C 0 1 Y N N 29.158 11.013 24.471 -1.116 -1.489 0.660 C13 4ET 6 4ET O3 O1 O 0 1 N N N 27.945 10.494 24.782 -0.185 -2.438 0.932 O3 4ET 7 4ET C8 C6 C 0 1 Y N N 30.261 10.735 25.297 -0.898 -0.565 -0.372 C8 4ET 8 4ET C7 C7 C 0 1 N N N 30.076 9.872 26.455 0.342 -0.619 -1.167 C7 4ET 9 4ET O2 O2 O 0 1 N N N 29.433 10.339 27.389 0.322 -1.070 -2.297 O2 4ET 10 4ET C4 C8 C 0 1 Y N N 30.768 8.565 26.603 1.609 -0.127 -0.592 C4 4ET 11 4ET C3 C9 C 0 1 Y N N 30.866 7.934 27.840 2.806 -0.281 -1.298 C3 4ET 12 4ET C2 C10 C 0 1 Y N N 31.306 6.625 27.931 3.986 0.180 -0.759 C2 4ET 13 4ET C5 C11 C 0 1 Y N N 31.122 7.851 25.460 1.615 0.500 0.657 C5 4ET 14 4ET C6 C12 C 0 1 Y N N 31.542 6.537 25.544 2.799 0.958 1.190 C6 4ET 15 4ET C1 C13 C 0 1 Y N N 31.656 5.926 26.784 3.988 0.798 0.487 C1 4ET 16 4ET O1 O3 O 0 1 N N N 32.265 4.701 26.847 5.153 1.251 1.015 O1 4ET 17 4ET H6 H1 H 0 1 N N N 32.408 10.777 25.400 -1.705 1.123 -1.436 H6 4ET 18 4ET H7 H2 H 0 1 N N N 30.742 12.623 21.935 -4.139 -0.415 1.710 H7 4ET 19 4ET H8 H3 H 0 1 N N N 28.486 11.896 22.634 -2.454 -2.133 2.203 H8 4ET 20 4ET H9 H4 H 0 1 N N N 27.989 10.071 25.632 -0.308 -3.262 0.441 H9 4ET 21 4ET H3 H5 H 0 1 N N N 30.596 8.471 28.737 2.805 -0.761 -2.266 H3 4ET 22 4ET H2 H6 H 0 1 N N N 31.377 6.146 28.897 4.911 0.061 -1.303 H2 4ET 23 4ET H4 H7 H 0 1 N N N 31.067 8.331 24.494 0.692 0.625 1.204 H4 4ET 24 4ET H5 H8 H 0 1 N N N 31.781 5.987 24.646 2.804 1.443 2.155 H5 4ET 25 4ET H1 H9 H 0 1 N N N 32.276 4.398 27.747 5.616 0.601 1.560 H1 4ET 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 4ET C11 C12 DOUB Y N 1 4ET C11 C10 SING Y N 2 4ET C12 C13 SING Y N 3 4ET CL C10 SING N N 4 4ET C10 C9 DOUB Y N 5 4ET C13 O3 SING N N 6 4ET C13 C8 DOUB Y N 7 4ET C9 C8 SING Y N 8 4ET C8 C7 SING N N 9 4ET C5 C6 DOUB Y N 10 4ET C5 C4 SING Y N 11 4ET C6 C1 SING Y N 12 4ET C7 C4 SING N N 13 4ET C7 O2 DOUB N N 14 4ET C4 C3 DOUB Y N 15 4ET C1 O1 SING N N 16 4ET C1 C2 DOUB Y N 17 4ET C3 C2 SING Y N 18 4ET C9 H6 SING N N 19 4ET C11 H7 SING N N 20 4ET C12 H8 SING N N 21 4ET O3 H9 SING N N 22 4ET C3 H3 SING N N 23 4ET C2 H2 SING N N 24 4ET C5 H4 SING N N 25 4ET C6 H5 SING N N 26 4ET O1 H1 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 4ET SMILES ACDLabs 12.01 "Clc1cc(c(cc1)O)C(c2ccc(cc2)O)=O" 4ET InChI InChI 1.03 "InChI=1S/C13H9ClO3/c14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8/h1-7,15-16H" 4ET InChIKey InChI 1.03 AXWPSTUQDSXPCN-UHFFFAOYSA-N 4ET SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=O)c2cc(Cl)ccc2O" 4ET SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=O)c2cc(Cl)ccc2O" 4ET SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)c2cc(ccc2O)Cl)O" 4ET SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=O)c2cc(ccc2O)Cl)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 4ET "SYSTEMATIC NAME" ACDLabs 12.01 "(5-chloro-2-hydroxyphenyl)(4-hydroxyphenyl)methanone" 4ET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5-chloranyl-2-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 4ET "Create component" 2015-03-11 RCSB 4ET "Initial release" 2016-03-09 RCSB #