data_FJ4 # _chem_comp.id FJ4 _chem_comp.name "1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-16 _chem_comp.pdbx_modified_date 2014-07-25 _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 292.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJ4 _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 4LWG _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 FJ4 C01 C01 C 0 1 Y N N -2.461 -11.265 -23.535 3.539 1.734 -0.037 C01 FJ4 1 FJ4 C02 C02 C 0 1 Y N N -1.182 -11.556 -23.072 4.256 0.547 -0.071 C02 FJ4 2 FJ4 C03 C03 C 0 1 Y N N -0.092 -11.215 -23.853 3.591 -0.677 -0.060 C03 FJ4 3 FJ4 C04 C04 C 0 1 Y N N -2.639 -10.633 -24.760 2.157 1.705 0.014 C04 FJ4 4 FJ4 C05 C05 C 0 1 Y N N -1.535 -10.300 -25.545 1.488 0.468 0.031 C05 FJ4 5 FJ4 C06 C06 C 0 1 Y N N -0.258 -10.588 -25.076 2.227 -0.722 -0.015 C06 FJ4 6 FJ4 C07 C07 C 0 1 N N N -0.470 -8.813 -27.363 -0.690 -0.904 0.078 C07 FJ4 7 FJ4 C08 C08 C 0 1 N N N -1.647 -9.581 -26.851 0.024 0.423 0.079 C08 FJ4 8 FJ4 O09 O09 O 0 1 N N N -2.666 -9.623 -27.517 -0.613 1.455 0.119 O09 FJ4 9 FJ4 O10 O10 O 0 1 N N N -3.918 -10.372 -25.185 1.451 2.863 0.047 O10 FJ4 10 FJ4 O11 O11 O 0 1 N N N -1.006 -12.154 -21.836 5.612 0.578 -0.116 O11 FJ4 11 FJ4 C12 C12 C 0 1 Y N N -0.310 -7.383 -26.961 -2.178 -0.674 0.132 C12 FJ4 12 FJ4 C13 C13 C 0 1 Y N N 0.951 -6.920 -26.616 -2.819 -0.585 1.353 C13 FJ4 13 FJ4 C14 C14 C 0 1 Y N N 1.127 -5.598 -26.241 -4.183 -0.374 1.405 C14 FJ4 14 FJ4 C15 C15 C 0 1 Y N N 0.039 -4.736 -26.213 -4.910 -0.252 0.230 C15 FJ4 15 FJ4 C16 C16 C 0 1 Y N N -1.229 -5.200 -26.549 -4.265 -0.341 -0.995 C16 FJ4 16 FJ4 C17 C17 C 0 1 Y N N -1.402 -6.525 -26.927 -2.899 -0.547 -1.041 C17 FJ4 17 FJ4 O18 O18 O 0 1 N N N 0.228 -3.428 -25.827 -6.253 -0.045 0.278 O18 FJ4 18 FJ4 C19 C19 C 0 1 N N N 0.948 -3.165 -24.676 -6.936 0.071 -0.971 C19 FJ4 19 FJ4 CL CL CL 0 0 N N N 1.511 -11.556 -23.301 4.502 -2.155 -0.103 CL FJ4 20 FJ4 H1 H1 H 0 1 N N N -3.321 -11.532 -22.939 4.060 2.680 -0.046 H1 FJ4 21 FJ4 H2 H2 H 0 1 N N N 0.606 -10.322 -25.667 1.719 -1.674 -0.002 H2 FJ4 22 FJ4 H3 H3 H 0 1 N N N -0.523 -8.835 -28.461 -0.439 -1.451 -0.831 H3 FJ4 23 FJ4 H4 H4 H 0 1 N N N 0.433 -9.345 -27.029 -0.380 -1.483 0.948 H4 FJ4 24 FJ4 H5 H5 H 0 1 N N N -3.896 -10.048 -26.078 1.214 3.204 -0.826 H5 FJ4 25 FJ4 H6 H6 H 0 1 N N N -1.854 -12.318 -21.440 6.035 0.580 0.754 H6 FJ4 26 FJ4 H7 H7 H 0 1 N N N 1.797 -7.591 -26.640 -2.253 -0.680 2.268 H7 FJ4 27 FJ4 H8 H8 H 0 1 N N N 2.109 -5.239 -25.971 -4.684 -0.305 2.360 H8 FJ4 28 FJ4 H9 H9 H 0 1 N N N -2.077 -4.531 -26.516 -4.828 -0.247 -1.911 H9 FJ4 29 FJ4 H10 H10 H 0 1 N N N -2.384 -6.888 -27.194 -2.395 -0.612 -1.994 H10 FJ4 30 FJ4 H11 H11 H 0 1 N N N 1.002 -2.078 -24.517 -7.999 0.233 -0.790 H11 FJ4 31 FJ4 H12 H12 H 0 1 N N N 0.450 -3.637 -23.816 -6.530 0.914 -1.531 H12 FJ4 32 FJ4 H13 H13 H 0 1 N N N 1.965 -3.572 -24.779 -6.802 -0.845 -1.546 H13 FJ4 33 # 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 FJ4 O09 C08 DOUB N N 1 FJ4 C07 C12 SING N N 2 FJ4 C07 C08 SING N N 3 FJ4 C12 C17 DOUB Y N 4 FJ4 C12 C13 SING Y N 5 FJ4 C17 C16 SING Y N 6 FJ4 C08 C05 SING N N 7 FJ4 C13 C14 DOUB Y N 8 FJ4 C16 C15 DOUB Y N 9 FJ4 C14 C15 SING Y N 10 FJ4 C15 O18 SING N N 11 FJ4 O18 C19 SING N N 12 FJ4 C05 C06 DOUB Y N 13 FJ4 C05 C04 SING Y N 14 FJ4 O10 C04 SING N N 15 FJ4 C06 C03 SING Y N 16 FJ4 C04 C01 DOUB Y N 17 FJ4 C03 CL SING N N 18 FJ4 C03 C02 DOUB Y N 19 FJ4 C01 C02 SING Y N 20 FJ4 C02 O11 SING N N 21 FJ4 C01 H1 SING N N 22 FJ4 C06 H2 SING N N 23 FJ4 C07 H3 SING N N 24 FJ4 C07 H4 SING N N 25 FJ4 O10 H5 SING N N 26 FJ4 O11 H6 SING N N 27 FJ4 C13 H7 SING N N 28 FJ4 C14 H8 SING N N 29 FJ4 C16 H9 SING N N 30 FJ4 C17 H10 SING N N 31 FJ4 C19 H11 SING N N 32 FJ4 C19 H12 SING N N 33 FJ4 C19 H13 SING N N 34 # 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 FJ4 SMILES ACDLabs 12.01 "Clc1cc(c(O)cc1O)C(=O)Cc2ccc(OC)cc2" FJ4 InChI InChI 1.03 "InChI=1S/C15H13ClO4/c1-20-10-4-2-9(3-5-10)6-13(17)11-7-12(16)15(19)8-14(11)18/h2-5,7-8,18-19H,6H2,1H3" FJ4 InChIKey InChI 1.03 JBCBFFFUINBPCU-UHFFFAOYSA-N FJ4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)c2cc(Cl)c(O)cc2O)cc1" FJ4 SMILES CACTVS 3.385 "COc1ccc(CC(=O)c2cc(Cl)c(O)cc2O)cc1" FJ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)CC(=O)c2cc(c(cc2O)O)Cl" FJ4 SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)CC(=O)c2cc(c(cc2O)O)Cl" # 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 FJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone" FJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJ4 "Create component" 2013-08-16 PDBJ FJ4 "Initial release" 2014-07-30 RCSB #