data_L41 # _chem_comp.id L41 _chem_comp.name "{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 402.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L41 _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 3D5F _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 L41 C1 C1 C 0 1 Y N N 0.089 1.627 9.540 -4.984 -0.676 -0.272 C1 L41 1 L41 C2 C2 C 0 1 Y N N -0.859 2.654 9.360 -3.749 -0.053 -0.168 C2 L41 2 L41 C3 C3 C 0 1 Y N N 0.830 1.118 8.428 -6.145 0.073 -0.191 C3 L41 3 L41 C4 C4 C 0 1 N N N 0.305 1.091 10.944 -5.061 -2.167 -0.480 C4 L41 4 L41 C5 C5 C 0 1 Y N N -1.098 3.208 8.082 -3.670 1.324 0.024 C5 L41 5 L41 O6 O6 O 0 1 N N N -1.521 3.064 10.508 -2.612 -0.789 -0.252 O6 L41 6 L41 C7 C7 C 0 1 Y N N 0.584 1.682 7.138 -6.062 1.464 0.003 C7 L41 7 L41 O8 O8 O 0 1 N N N 1.671 0.216 8.592 -7.355 -0.530 -0.299 O8 L41 8 L41 C9 C9 C 0 1 N N N -0.650 -0.059 11.298 -5.109 -2.869 0.878 C9 L41 9 L41 C10 C10 C 0 1 Y N N -0.379 2.718 6.985 -4.805 2.075 0.112 C10 L41 10 L41 C11 C11 C 0 1 N N N -2.687 3.916 10.491 -1.373 -0.086 -0.137 C11 L41 11 L41 C12 C12 C 0 1 N N N 1.337 1.209 5.936 -7.282 2.269 0.089 C12 L41 12 L41 C13 C13 C 0 1 N N N -0.692 -0.181 12.831 -5.187 -4.383 0.667 C13 L41 13 L41 C14 C14 C 0 1 N N N -3.274 4.030 11.915 -0.212 -1.074 -0.256 C14 L41 14 L41 C15 C15 C 0 1 N N N 1.089 1.856 4.537 -7.189 3.759 0.297 C15 L41 15 L41 O16 O16 O 0 1 N N N 2.190 0.338 5.973 -8.368 1.737 -0.007 O16 L41 16 L41 C17 C17 C 0 1 N N N -3.762 2.667 12.335 1.114 -0.321 -0.132 C17 L41 17 L41 O18 O18 O 0 1 N N N -4.824 2.292 11.460 2.198 -1.245 -0.243 O18 L41 18 L41 C19 C19 C 0 1 Y N N -5.249 0.928 11.379 3.456 -0.734 -0.154 C19 L41 19 L41 C20 C20 C 0 1 Y N N -6.354 0.680 10.441 3.639 0.626 0.043 C20 L41 20 L41 C21 C21 C 0 1 Y N N -4.653 -0.141 12.181 4.554 -1.575 -0.254 C21 L41 21 L41 C22 C22 C 0 1 Y N N -6.829 -0.686 10.285 4.916 1.145 0.133 C22 L41 22 L41 C23 C23 C 0 1 Y N N -5.114 -1.487 11.994 5.831 -1.056 -0.162 C23 L41 23 L41 C24 C24 C 0 1 Y N N -6.178 -1.728 11.036 6.015 0.305 0.028 C24 L41 24 L41 O25 O25 O 0 1 N N N -6.707 -2.988 10.776 7.272 0.816 0.116 O25 L41 25 L41 C26 C26 C 0 1 N N N -6.042 -4.203 11.297 8.357 -0.107 -0.002 C26 L41 26 L41 C27 C27 C 0 1 N N N -6.432 -4.526 12.769 9.663 0.635 0.120 C27 L41 27 L41 O28 O28 O 0 1 N N N -5.734 -5.309 13.412 10.825 -0.033 0.040 O28 L41 28 L41 O29 O29 O 0 1 N N N -7.447 -3.992 13.262 9.665 1.832 0.290 O29 L41 29 L41 H4 H4 H 0 1 N N N 1.337 0.719 11.017 -5.961 -2.409 -1.046 H4 L41 30 L41 H4A H4A H 0 1 N N N 0.109 1.914 11.647 -4.184 -2.503 -1.033 H4A L41 31 L41 H5 H5 H 0 1 N N N -1.824 3.997 7.954 -2.704 1.800 0.105 H5 L41 32 L41 HO8 HO8 H 0 1 N N N 1.885 -0.174 7.753 -7.723 -0.826 0.544 HO8 L41 33 L41 H9 H9 H 0 1 N N N -1.657 0.154 10.909 -4.209 -2.628 1.444 H9 L41 34 L41 H9A H9A H 0 1 N N N -0.300 -1.000 10.848 -5.986 -2.534 1.431 H9A L41 35 L41 H10 H10 H 0 1 N N N -0.559 3.134 6.005 -4.736 3.143 0.261 H10 L41 36 L41 H11 H11 H 0 1 N N N -2.402 4.916 10.133 -1.302 0.657 -0.931 H11 L41 37 L41 H11A H11A H 0 0 N N N -3.443 3.482 9.820 -1.328 0.413 0.832 H11A L41 38 L41 H13 H13 H 0 1 N N N -0.702 -1.244 13.115 -5.221 -4.883 1.635 H13 L41 39 L41 H13A H13A H 0 0 N N N 0.196 0.305 13.262 -6.087 -4.624 0.102 H13A L41 40 L41 H13B H13B H 0 0 N N N -1.600 0.309 13.213 -4.310 -4.719 0.115 H13B L41 41 L41 H14 H14 H 0 1 N N N -2.499 4.381 12.612 -0.284 -1.817 0.539 H14 L41 42 L41 H14A H14A H 0 0 N N N -4.106 4.750 11.926 -0.258 -1.573 -1.224 H14A L41 43 L41 H15 H15 H 0 1 N N N 1.031 2.949 4.643 -7.146 4.259 -0.670 H15 L41 44 L41 H15A H15A H 0 0 N N N 1.918 1.597 3.861 -8.065 4.104 0.846 H15A L41 45 L41 H15B H15B H 0 0 N N N 0.144 1.477 4.121 -6.289 3.990 0.867 H15B L41 46 L41 H17 H17 H 0 1 N N N -2.942 1.937 12.266 1.186 0.421 -0.927 H17 L41 47 L41 H17A H17A H 0 0 N N N -4.116 2.692 13.376 1.159 0.177 0.836 H17A L41 48 L41 H20 H20 H 0 1 N N N -6.801 1.490 9.883 2.784 1.280 0.125 H20 L41 49 L41 H21 H21 H 0 1 N N N -3.879 0.079 12.902 4.411 -2.635 -0.403 H21 L41 50 L41 H22 H22 H 0 1 N N N -7.650 -0.913 9.622 5.059 2.205 0.286 H22 L41 51 L41 H23 H23 H 0 1 N N N -4.679 -2.302 12.553 6.687 -1.711 -0.240 H23 L41 52 L41 H26 H26 H 0 1 N N N -6.336 -5.055 10.667 8.288 -0.852 0.791 H26 L41 53 L41 H26A H26A H 0 0 N N N -4.957 -4.022 11.274 8.309 -0.602 -0.971 H26A L41 54 L41 HO28 HO28 H 0 0 N N N -6.096 -5.414 14.284 11.636 0.486 0.123 HO28 L41 55 # 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 L41 C3 C1 SING Y N 1 L41 C2 C1 DOUB Y N 2 L41 C1 C4 SING N N 3 L41 C5 C2 SING Y N 4 L41 C2 O6 SING N N 5 L41 C7 C3 DOUB Y N 6 L41 C3 O8 SING N N 7 L41 C4 C9 SING N N 8 L41 C4 H4 SING N N 9 L41 C4 H4A SING N N 10 L41 C10 C5 DOUB Y N 11 L41 C5 H5 SING N N 12 L41 C11 O6 SING N N 13 L41 C12 C7 SING N N 14 L41 C10 C7 SING Y N 15 L41 O8 HO8 SING N N 16 L41 C9 C13 SING N N 17 L41 C9 H9 SING N N 18 L41 C9 H9A SING N N 19 L41 C10 H10 SING N N 20 L41 C11 C14 SING N N 21 L41 C11 H11 SING N N 22 L41 C11 H11A SING N N 23 L41 C15 C12 SING N N 24 L41 C12 O16 DOUB N N 25 L41 C13 H13 SING N N 26 L41 C13 H13A SING N N 27 L41 C13 H13B SING N N 28 L41 C14 C17 SING N N 29 L41 C14 H14 SING N N 30 L41 C14 H14A SING N N 31 L41 C15 H15 SING N N 32 L41 C15 H15A SING N N 33 L41 C15 H15B SING N N 34 L41 O18 C17 SING N N 35 L41 C17 H17 SING N N 36 L41 C17 H17A SING N N 37 L41 C19 O18 SING N N 38 L41 C20 C19 DOUB Y N 39 L41 C19 C21 SING Y N 40 L41 C22 C20 SING Y N 41 L41 C20 H20 SING N N 42 L41 C23 C21 DOUB Y N 43 L41 C21 H21 SING N N 44 L41 C22 C24 DOUB Y N 45 L41 C22 H22 SING N N 46 L41 C24 C23 SING Y N 47 L41 C23 H23 SING N N 48 L41 O25 C24 SING N N 49 L41 O25 C26 SING N N 50 L41 C26 C27 SING N N 51 L41 C26 H26 SING N N 52 L41 C26 H26A SING N N 53 L41 C27 O29 DOUB N N 54 L41 C27 O28 SING N N 55 L41 O28 HO28 SING N N 56 # 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 L41 SMILES ACDLabs 10.04 "O=C(O)COc2ccc(OCCCOc1ccc(C(=O)C)c(O)c1CCC)cc2" L41 SMILES_CANONICAL CACTVS 3.341 "CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O" L41 SMILES CACTVS 3.341 "CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O" L41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O" L41 SMILES "OpenEye OEToolkits" 1.5.0 "CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O" L41 InChI InChI 1.03 "InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)" L41 InChIKey InChI 1.03 HBBVCKCCQCQCTJ-UHFFFAOYSA-N # 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 L41 "SYSTEMATIC NAME" ACDLabs 10.04 "{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid" L41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[3-(4-ethanoyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]ethanoic 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 L41 "Create component" 2008-05-19 PDBJ L41 "Modify aromatic_flag" 2011-06-04 RCSB L41 "Modify descriptor" 2011-06-04 RCSB #