data_5ON # _chem_comp.id 5ON _chem_comp.name "(~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-30 _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 312.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ON _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 5EHV _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 5ON O01 O1 O 0 1 N N N 25.386 10.173 10.371 -7.985 -1.149 -0.002 O01 5ON 1 5ON C02 C1 C 0 1 N N N 24.224 9.684 10.338 -6.703 -1.343 0.371 C02 5ON 2 5ON O03 O2 O 0 1 N N N 23.788 9.152 9.282 -6.413 -2.288 1.080 O03 5ON 3 5ON C04 C2 C 0 1 N N N 23.340 9.757 11.565 -5.664 -0.417 -0.076 C04 5ON 4 5ON C05 C3 C 0 1 N N N 22.246 8.979 11.635 -4.382 -0.611 0.297 C05 5ON 5 5ON C06 C4 C 0 1 Y N N 21.369 9.069 12.857 -3.335 0.321 -0.154 C06 5ON 6 5ON C07 C5 C 0 1 Y N N 20.380 8.122 13.063 -2.006 0.123 0.231 C07 5ON 7 5ON C08 C6 C 0 1 Y N N 19.587 8.218 14.195 -1.028 1.004 -0.197 C08 5ON 8 5ON O09 O3 O 0 1 N N N 18.593 7.281 14.422 0.265 0.815 0.175 O09 5ON 9 5ON C10 C7 C 0 1 N N N 18.500 6.175 13.526 1.222 1.762 -0.304 C10 5ON 10 5ON C11 C8 C 0 1 Y N N 17.435 5.274 14.093 2.592 1.394 0.206 C11 5ON 11 5ON C12 C9 C 0 1 Y N N 16.093 5.627 14.003 3.036 1.895 1.416 C12 5ON 12 5ON C13 C10 C 0 1 Y N N 15.136 4.819 14.555 4.293 1.558 1.884 C13 5ON 13 5ON C14 C11 C 0 1 Y N N 15.489 3.638 15.168 5.104 0.719 1.143 C14 5ON 14 5ON C15 C12 C 0 1 Y N N 16.814 3.252 15.259 4.659 0.217 -0.066 C15 5ON 15 5ON C16 C13 C 0 1 N N N 17.220 1.944 15.939 5.543 -0.697 -0.874 C16 5ON 16 5ON C17 C14 C 0 1 N N N 16.405 0.762 15.420 5.287 -2.127 -0.473 C17 5ON 17 5ON O18 O4 O 0 1 N N N 15.345 0.404 16.048 5.967 -3.122 -1.065 O18 5ON 18 5ON O19 O5 O 0 1 N N N 16.800 0.096 14.404 4.470 -2.378 0.381 O19 5ON 19 5ON C20 C15 C 0 1 Y N N 17.786 4.074 14.706 3.401 0.551 -0.532 C20 5ON 20 5ON C21 C16 C 0 1 Y N N 19.753 9.248 15.107 -1.368 2.079 -1.007 C21 5ON 21 5ON C22 C17 C 0 1 Y N N 20.734 10.194 14.883 -2.682 2.278 -1.389 C22 5ON 22 5ON C23 C18 C 0 1 Y N N 21.545 10.100 13.759 -3.666 1.405 -0.973 C23 5ON 23 5ON H1 H1 H 0 1 N N N 25.801 10.061 9.524 -8.600 -1.812 0.343 H1 5ON 24 5ON H2 H2 H 0 1 N N N 23.586 10.427 12.376 -5.922 0.421 -0.706 H2 5ON 25 5ON H3 H3 H 0 1 N N N 22.000 8.302 10.830 -4.123 -1.450 0.926 H3 5ON 26 5ON H4 H4 H 0 1 N N N 20.229 7.322 12.353 -1.743 -0.714 0.861 H4 5ON 27 5ON H5 H5 H 0 1 N N N 19.462 5.644 13.472 1.227 1.755 -1.394 H5 5ON 28 5ON H6 H6 H 0 1 N N N 18.215 6.519 12.521 0.957 2.758 0.052 H6 5ON 29 5ON H7 H7 H 0 1 N N N 15.806 6.538 13.498 2.402 2.551 1.994 H7 5ON 30 5ON H8 H8 H 0 1 N N N 14.097 5.110 14.509 4.640 1.949 2.828 H8 5ON 31 5ON H9 H9 H 0 1 N N N 14.720 3.004 15.584 6.085 0.456 1.508 H9 5ON 32 5ON H10 H10 H 0 1 N N N 18.286 1.756 15.743 5.323 -0.572 -1.934 H10 5ON 33 5ON H11 H11 H 0 1 N N N 17.058 2.040 17.023 6.588 -0.449 -0.688 H11 5ON 34 5ON H12 H12 H 0 1 N N N 14.976 -0.367 15.634 5.768 -4.023 -0.775 H12 5ON 35 5ON H13 H13 H 0 1 N N N 18.824 3.780 14.752 3.052 0.156 -1.475 H13 5ON 36 5ON H14 H14 H 0 1 N N N 19.123 9.310 15.982 -0.602 2.764 -1.340 H14 5ON 37 5ON H15 H15 H 0 1 N N N 20.871 11.006 15.581 -2.939 3.117 -2.018 H15 5ON 38 5ON H16 H16 H 0 1 N N N 22.317 10.836 13.590 -4.690 1.560 -1.277 H16 5ON 39 # 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 5ON O03 C02 DOUB N N 1 5ON C02 O01 SING N N 2 5ON C02 C04 SING N N 3 5ON C04 C05 DOUB N E 4 5ON C05 C06 SING N N 5 5ON C06 C07 DOUB Y N 6 5ON C06 C23 SING Y N 7 5ON C07 C08 SING Y N 8 5ON C10 C11 SING N N 9 5ON C10 O09 SING N N 10 5ON C23 C22 DOUB Y N 11 5ON C12 C11 DOUB Y N 12 5ON C12 C13 SING Y N 13 5ON C11 C20 SING Y N 14 5ON C08 O09 SING N N 15 5ON C08 C21 DOUB Y N 16 5ON O19 C17 DOUB N N 17 5ON C13 C14 DOUB Y N 18 5ON C20 C15 DOUB Y N 19 5ON C22 C21 SING Y N 20 5ON C14 C15 SING Y N 21 5ON C15 C16 SING N N 22 5ON C17 C16 SING N N 23 5ON C17 O18 SING N N 24 5ON O01 H1 SING N N 25 5ON C04 H2 SING N N 26 5ON C05 H3 SING N N 27 5ON C07 H4 SING N N 28 5ON C10 H5 SING N N 29 5ON C10 H6 SING N N 30 5ON C12 H7 SING N N 31 5ON C13 H8 SING N N 32 5ON C14 H9 SING N N 33 5ON C16 H10 SING N N 34 5ON C16 H11 SING N N 35 5ON O18 H12 SING N N 36 5ON C20 H13 SING N N 37 5ON C21 H14 SING N N 38 5ON C22 H15 SING N N 39 5ON C23 H16 SING N N 40 # 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 5ON InChI InChI 1.03 "InChI=1S/C18H16O5/c19-17(20)8-7-13-3-2-6-16(10-13)23-12-15-5-1-4-14(9-15)11-18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b8-7+" 5ON InChIKey InChI 1.03 OEFDOGJCFYDFNL-BQYQJAHWSA-N 5ON SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cccc(COc2cccc(/C=C/C(O)=O)c2)c1" 5ON SMILES CACTVS 3.385 "OC(=O)Cc1cccc(COc2cccc(C=CC(O)=O)c2)c1" 5ON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)COc2cccc(c2)/C=C/C(=O)O)CC(=O)O" 5ON SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)COc2cccc(c2)C=CC(=O)O)CC(=O)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 5ON "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic 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 5ON "Create component" 2015-10-30 RCSB 5ON "Initial release" 2016-03-09 RCSB #