data_S5A # _chem_comp.id S5A _chem_comp.name "3-[4-(4-hydroxyphenyl)phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 242.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S5A _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 5R6H _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 S5A C4 C1 C 0 1 Y N N -9.274 82.414 142.999 0.268 1.206 -0.335 C4 S5A 1 S5A C5 C2 C 0 1 Y N N -9.732 81.085 143.177 0.962 0.000 -0.251 C5 S5A 2 S5A C6 C3 C 0 1 Y N N -8.844 80.041 142.876 0.268 -1.205 -0.338 C6 S5A 3 S5A C7 C4 C 0 1 Y N N -7.556 80.298 142.468 -1.102 -1.199 -0.507 C7 S5A 4 S5A C8 C5 C 0 1 Y N N -11.055 80.827 143.766 2.434 0.000 -0.070 C8 S5A 5 S5A C10 C6 C 0 1 Y N N -12.653 79.273 144.789 4.497 1.203 0.179 C10 S5A 6 S5A C13 C7 C 0 1 Y N N -12.009 81.860 143.916 3.127 -1.206 0.014 C13 S5A 7 S5A C C8 C 0 1 N N N -5.125 81.936 143.651 -3.965 -0.001 0.594 C S5A 8 S5A O O1 O 0 1 N N N -14.783 79.967 145.395 6.531 -0.001 0.439 O S5A 9 S5A C1 C9 C 0 1 N N N -5.682 81.879 142.199 -3.282 0.001 -0.775 C1 S5A 10 S5A C11 C10 C 0 1 Y N N -13.567 80.311 144.898 5.184 -0.000 0.268 C11 S5A 11 S5A C12 C11 C 0 1 Y N N -13.258 81.601 144.478 4.496 -1.203 0.182 C12 S5A 12 S5A C14 C12 C 0 1 N N N -5.198 80.538 144.357 -5.460 -0.001 0.410 C14 S5A 13 S5A C2 C13 C 0 1 Y N N -7.105 81.590 142.362 -1.786 0.001 -0.590 C2 S5A 14 S5A C3 C14 C 0 1 Y N N -7.974 82.653 142.595 -1.103 1.200 -0.499 C3 S5A 15 S5A C9 C15 C 0 1 Y N N -11.412 79.524 144.229 3.128 1.206 0.011 C9 S5A 16 S5A O1 O2 O 0 1 N N N -5.613 80.498 145.545 -6.269 -0.002 1.481 O1 S5A 17 S5A O2 O3 O 0 1 N N N -4.849 79.541 143.678 -5.932 0.001 -0.703 O2 S5A 18 S5A H1 H1 H 0 1 N N N -9.943 83.243 143.180 0.800 2.143 -0.269 H1 S5A 19 S5A H2 H2 H 0 1 N N N -9.178 79.018 142.966 0.800 -2.142 -0.274 H2 S5A 20 S5A H3 H3 H 0 1 N N N -6.895 79.478 142.229 -1.641 -2.132 -0.575 H3 S5A 21 S5A H4 H4 H 0 1 N N N -12.906 78.282 145.136 5.034 2.137 0.246 H4 S5A 22 S5A H5 H5 H 0 1 N N N -11.767 82.861 143.591 2.593 -2.142 -0.052 H5 S5A 23 S5A H6 H6 H 0 1 N N N -4.075 82.264 143.617 -3.667 -0.891 1.148 H6 S5A 24 S5A H7 H7 H 0 1 N N N -5.717 82.659 144.231 -3.667 0.889 1.150 H7 S5A 25 S5A H8 H8 H 0 1 N N N -14.784 79.044 145.621 6.810 0.001 1.365 H8 S5A 26 S5A H9 H9 H 0 1 N N N -5.187 81.082 141.624 -3.579 -0.888 -1.330 H9 S5A 27 S5A H10 H10 H 0 1 N N N -5.537 82.843 141.689 -3.579 0.892 -1.328 H10 S5A 28 S5A H11 H11 H 0 1 N N N -13.981 82.396 144.587 5.033 -2.138 0.248 H11 S5A 29 S5A H12 H12 H 0 1 N N N -7.631 83.668 142.460 -1.642 2.134 -0.560 H12 S5A 30 S5A H13 H13 H 0 1 N N N -10.699 78.718 144.140 2.594 2.142 -0.058 H13 S5A 31 S5A H14 H14 H 0 1 N N N -5.621 79.598 145.848 -7.221 -0.002 1.312 H14 S5A 32 # # 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 S5A C1 C2 SING N N 1 S5A C1 C SING N N 2 S5A C2 C7 DOUB Y N 3 S5A C2 C3 SING Y N 4 S5A C7 C6 SING Y N 5 S5A C3 C4 DOUB Y N 6 S5A C6 C5 DOUB Y N 7 S5A C4 C5 SING Y N 8 S5A C5 C8 SING N N 9 S5A C C14 SING N N 10 S5A O2 C14 DOUB N N 11 S5A C8 C13 DOUB Y N 12 S5A C8 C9 SING Y N 13 S5A C13 C12 SING Y N 14 S5A C9 C10 DOUB Y N 15 S5A C14 O1 SING N N 16 S5A C12 C11 DOUB Y N 17 S5A C10 C11 SING Y N 18 S5A C11 O SING N N 19 S5A C4 H1 SING N N 20 S5A C6 H2 SING N N 21 S5A C7 H3 SING N N 22 S5A C10 H4 SING N N 23 S5A C13 H5 SING N N 24 S5A C H6 SING N N 25 S5A C H7 SING N N 26 S5A O H8 SING N N 27 S5A C1 H9 SING N N 28 S5A C1 H10 SING N N 29 S5A C12 H11 SING N N 30 S5A C3 H12 SING N N 31 S5A C9 H13 SING N N 32 S5A O1 H14 SING N N 33 # # 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 S5A InChI InChI 1.03 "InChI=1S/C15H14O3/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h1-2,4-9,16H,3,10H2,(H,17,18)" S5A InChIKey InChI 1.03 RPNLKEFLRMFPEN-UHFFFAOYSA-N S5A SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1ccc(cc1)c2ccc(O)cc2" S5A SMILES CACTVS 3.385 "OC(=O)CCc1ccc(cc1)c2ccc(O)cc2" S5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCC(=O)O)c2ccc(cc2)O" S5A SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCC(=O)O)c2ccc(cc2)O" # _pdbx_chem_comp_identifier.comp_id S5A _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 "3-[4-(4-hydroxyphenyl)phenyl]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S5A "Create component" 2020-03-04 RCSB S5A "Initial release" 2020-04-22 RCSB ##