data_A0R # _chem_comp.id A0R _chem_comp.name "2',4'-dihydroxy-2-methoxychalcone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _chem_comp.pdbx_modified_date 2019-06-07 _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 270.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0R _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 6AJY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 A0R CAT C1 C 0 1 N N N -13.089 8.303 -3.528 5.409 2.048 0.017 CAT A0R 1 A0R OAS O1 O 0 1 N N N -12.027 7.834 -2.681 4.069 1.550 0.013 OAS A0R 2 A0R CAN C2 C 0 1 Y N N -10.997 7.290 -3.400 3.914 0.202 0.003 CAN A0R 3 A0R CAL C3 C 0 1 Y N N -11.017 7.190 -4.791 5.024 -0.627 0.004 CAL A0R 4 A0R CAM C4 C 0 1 Y N N -9.936 6.626 -5.462 4.865 -2.000 -0.006 CAM A0R 5 A0R CAO C5 C 0 1 Y N N -8.840 6.164 -4.739 3.597 -2.559 -0.017 CAO A0R 6 A0R CAP C6 C 0 1 Y N N -8.824 6.267 -3.349 2.481 -1.752 -0.017 CAP A0R 7 A0R CAK C7 C 0 1 Y N N -9.898 6.838 -2.668 2.627 -0.360 -0.001 CAK A0R 8 A0R CAI C8 C 0 1 N N N -9.901 6.924 -1.274 1.442 0.507 0.004 CAI A0R 9 A0R CAH C9 C 0 1 N N N -8.613 7.330 -0.550 0.205 -0.038 -0.001 CAH A0R 10 A0R CAG C10 C 0 1 N N N -8.782 7.324 0.977 -0.975 0.826 0.004 CAG A0R 11 A0R OAJ O2 O 0 1 N N N -9.861 7.010 1.475 -0.843 2.037 0.013 OAJ A0R 12 A0R CAA C11 C 0 1 Y N N -7.714 7.755 1.771 -2.324 0.231 -0.001 CAA A0R 13 A0R CAB C12 C 0 1 Y N N -6.411 7.782 1.281 -2.478 -1.159 -0.005 CAB A0R 14 A0R CAD C13 C 0 1 Y N N -5.374 8.228 2.100 -3.739 -1.710 -0.009 CAD A0R 15 A0R CAF C14 C 0 1 Y N N -5.628 8.658 3.407 -4.862 -0.890 -0.009 CAF A0R 16 A0R OAR O3 O 0 1 N N N -4.614 9.093 4.202 -6.102 -1.442 -0.013 OAR A0R 17 A0R CAE C15 C 0 1 Y N N -6.925 8.645 3.904 -4.721 0.491 -0.005 CAE A0R 18 A0R CAC C16 C 0 1 Y N N -7.949 8.196 3.082 -3.458 1.057 0.004 CAC A0R 19 A0R OAQ O4 O 0 1 N N N -9.228 8.168 3.533 -3.318 2.407 0.014 OAQ A0R 20 A0R H1 H1 H 0 1 N N N -13.891 8.730 -2.908 5.391 3.138 0.025 H1 A0R 21 A0R H2 H2 H 0 1 N N N -12.701 9.075 -4.209 5.928 1.687 0.905 H2 A0R 22 A0R H3 H3 H 0 1 N N N -13.488 7.463 -4.116 5.929 1.699 -0.875 H3 A0R 23 A0R H4 H4 H 0 1 N N N -11.870 7.550 -5.347 6.016 -0.200 0.012 H4 A0R 24 A0R H5 H5 H 0 1 N N N -9.947 6.547 -6.539 5.734 -2.641 -0.006 H5 A0R 25 A0R H6 H6 H 0 1 N N N -8.000 5.725 -5.256 3.484 -3.633 -0.025 H6 A0R 26 A0R H7 H7 H 0 1 N N N -7.972 5.901 -2.795 1.495 -2.193 -0.025 H7 A0R 27 A0R H8 H8 H 0 1 N N N -10.799 6.707 -0.714 1.558 1.581 0.011 H8 A0R 28 A0R H10 H10 H 0 1 N N N -7.694 7.590 -1.054 0.088 -1.112 -0.009 H10 A0R 29 A0R H12 H12 H 0 1 N N N -6.204 7.459 0.271 -1.608 -1.799 -0.005 H12 A0R 30 A0R H13 H13 H 0 1 N N N -4.363 8.242 1.721 -3.856 -2.784 -0.013 H13 A0R 31 A0R H14 H14 H 0 1 N N N -4.961 9.345 5.050 -6.463 -1.604 0.869 H14 A0R 32 A0R H15 H15 H 0 1 N N N -7.132 8.978 4.910 -5.596 1.123 -0.006 H15 A0R 33 A0R H16 H16 H 0 1 N N N -9.781 7.737 2.892 -3.276 2.804 -0.867 H16 A0R 34 # # 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 A0R CAM CAL DOUB Y N 1 A0R CAM CAO SING Y N 2 A0R CAL CAN SING Y N 3 A0R CAO CAP DOUB Y N 4 A0R CAT OAS SING N N 5 A0R CAN OAS SING N N 6 A0R CAN CAK DOUB Y N 7 A0R CAP CAK SING Y N 8 A0R CAK CAI SING N N 9 A0R CAI CAH DOUB N E 10 A0R CAH CAG SING N N 11 A0R CAG OAJ DOUB N N 12 A0R CAG CAA SING N N 13 A0R CAB CAA DOUB Y N 14 A0R CAB CAD SING Y N 15 A0R CAA CAC SING Y N 16 A0R CAD CAF DOUB Y N 17 A0R CAC OAQ SING N N 18 A0R CAC CAE DOUB Y N 19 A0R CAF CAE SING Y N 20 A0R CAF OAR SING N N 21 A0R CAT H1 SING N N 22 A0R CAT H2 SING N N 23 A0R CAT H3 SING N N 24 A0R CAL H4 SING N N 25 A0R CAM H5 SING N N 26 A0R CAO H6 SING N N 27 A0R CAP H7 SING N N 28 A0R CAI H8 SING N N 29 A0R CAH H10 SING N N 30 A0R CAB H12 SING N N 31 A0R CAD H13 SING N N 32 A0R OAR H14 SING N N 33 A0R CAE H15 SING N N 34 A0R OAQ H16 SING N N 35 # # 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 A0R InChI InChI 1.03 "InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+" A0R InChIKey InChI 1.03 ODLVGCCGMXGMGZ-RMKNXTFCSA-N A0R SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1\C=C\C(=O)c2ccc(O)cc2O" A0R SMILES CACTVS 3.385 "COc1ccccc1C=CC(=O)c2ccc(O)cc2O" A0R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1/C=C/C(=O)c2ccc(cc2O)O" A0R SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C=CC(=O)c2ccc(cc2O)O" # _pdbx_chem_comp_identifier.comp_id A0R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0R "Create component" 2018-09-12 PDBJ A0R "Initial release" 2019-06-12 RCSB ##