data_P26 # _chem_comp.id P26 _chem_comp.name "4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-21 _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 366.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P26 _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 2ZXZ _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 P26 O2 O2 O 0 1 N N N 54.309 44.232 30.585 5.454 -2.516 1.074 O2 P26 1 P26 C22 C22 C 0 1 N N N 54.661 45.167 29.832 5.126 -1.981 0.034 C22 P26 2 P26 O1 O1 O 0 1 N N N 53.833 45.942 29.294 5.797 -2.252 -1.103 O1 P26 3 P26 C19 C19 C 0 1 Y N N 56.123 45.407 29.587 3.990 -1.038 0.014 C19 P26 4 P26 C18 C18 C 0 1 Y N N 56.535 45.973 28.381 3.289 -0.759 1.190 C18 P26 5 P26 C17 C17 C 0 1 Y N N 57.883 46.219 28.153 2.230 0.123 1.164 C17 P26 6 P26 C20 C20 C 0 1 Y N N 57.063 45.092 30.568 3.615 -0.417 -1.179 C20 P26 7 P26 C21 C21 C 0 1 Y N N 58.416 45.338 30.335 2.553 0.464 -1.189 C21 P26 8 P26 C16 C16 C 0 1 Y N N 58.834 45.899 29.126 1.859 0.731 -0.022 C16 P26 9 P26 C13 C13 C 0 1 N N N 60.279 46.207 28.829 0.700 1.693 -0.042 C13 P26 10 P26 O4 O4 O 0 1 N N N 60.354 47.624 28.675 0.914 2.685 -1.055 O4 P26 11 P26 C15 C15 C 0 1 N N N 61.329 47.857 27.670 0.957 3.967 -0.396 C15 P26 12 P26 C14 C14 C 0 1 N N N 61.124 46.688 26.726 1.305 3.598 1.067 C14 P26 13 P26 O3 O3 O 0 1 N N N 60.644 45.639 27.567 0.594 2.348 1.233 O3 P26 14 P26 C10 C10 C 0 1 Y N N 61.278 45.824 29.897 -0.575 0.943 -0.330 C10 P26 15 P26 C9 C9 C 0 1 Y N N 61.319 46.501 31.128 -1.324 0.427 0.709 C9 P26 16 P26 C8 C8 C 0 1 Y N N 62.286 46.122 32.069 -2.496 -0.263 0.449 C8 P26 17 P26 C01 C01 C 0 1 N N N 62.495 46.695 33.442 -3.481 -0.916 1.395 C01 P26 18 P26 C2 C2 C 0 1 N N N 61.251 46.474 34.299 -4.387 0.141 2.030 C2 P26 19 P26 C1 C1 C 0 1 N N N 62.851 48.175 33.371 -2.736 -1.697 2.480 C1 P26 20 P26 C11 C11 C 0 1 Y N N 62.212 44.811 29.627 -1.000 0.776 -1.635 C11 P26 21 P26 C12 C12 C 0 1 Y N N 63.172 44.445 30.574 -2.169 0.089 -1.897 C12 P26 22 P26 C7 C7 C 0 1 Y N N 63.185 45.122 31.795 -2.918 -0.434 -0.856 C7 P26 23 P26 C02 C02 C 0 1 N N N 64.129 44.880 32.930 -4.215 -1.214 -0.876 C02 P26 24 P26 C6 C6 C 0 1 N N N 63.992 43.447 33.432 -5.399 -0.271 -1.099 C6 P26 25 P26 C5 C5 C 0 1 N N N 65.558 45.179 32.491 -4.175 -2.282 -1.971 C5 P26 26 P26 C3 C3 C 0 1 N N N 63.680 45.891 33.990 -4.311 -1.875 0.516 C3 P26 27 P26 HO1 HO1 H 0 1 N N N 52.953 45.695 29.553 6.530 -2.879 -1.041 HO1 P26 28 P26 H18 H18 H 0 1 N N N 55.806 46.220 27.624 3.577 -1.233 2.116 H18 P26 29 P26 H17 H17 H 0 1 N N N 58.198 46.660 27.219 1.687 0.340 2.073 H17 P26 30 P26 H20 H20 H 0 1 N N N 56.744 44.659 31.505 4.155 -0.624 -2.090 H20 P26 31 P26 H21 H21 H 0 1 N N N 59.145 45.093 31.094 2.261 0.945 -2.111 H21 P26 32 P26 H15 H15 H 0 1 N N N 61.172 48.821 27.165 1.733 4.597 -0.830 H15 P26 33 P26 H15A H15A H 0 0 N N N 62.353 47.919 28.067 -0.014 4.460 -0.449 H15A P26 34 P26 H14 H14 H 0 1 N N N 60.396 46.933 25.939 2.379 3.455 1.188 H14 P26 35 P26 H14A H14A H 0 0 N N N 62.047 46.411 26.195 0.933 4.354 1.759 H14A P26 36 P26 H9 H9 H 0 1 N N N 60.621 47.296 31.344 -0.993 0.561 1.729 H9 P26 37 P26 H2 H2 H 0 1 N N N 61.540 46.421 35.359 -4.848 0.742 1.247 H2 P26 38 P26 H2A H2A H 0 1 N N N 60.551 47.310 34.151 -5.164 -0.351 2.616 H2A P26 39 P26 H2B H2B H 0 1 N N N 60.765 45.532 34.004 -3.795 0.784 2.681 H2B P26 40 P26 H1 H1 H 0 1 N N N 62.937 48.581 34.390 -2.118 -1.013 3.061 H1 P26 41 P26 H1A H1A H 0 1 N N N 63.810 48.296 32.846 -3.458 -2.182 3.138 H1A P26 42 P26 H1B H1B H 0 1 N N N 62.063 48.716 32.826 -2.104 -2.453 2.014 H1B P26 43 P26 H11 H11 H 0 1 N N N 62.188 44.307 28.672 -0.419 1.183 -2.449 H11 P26 44 P26 H12 H12 H 0 1 N N N 63.884 43.660 30.367 -2.500 -0.041 -2.917 H12 P26 45 P26 H6 H6 H 0 1 N N N 63.959 42.759 32.574 -5.340 0.156 -2.100 H6 P26 46 P26 H6A H6A H 0 1 N N N 64.854 43.198 34.069 -6.331 -0.826 -0.994 H6A P26 47 P26 H6B H6B H 0 1 N N N 63.064 43.350 34.015 -5.368 0.530 -0.360 H6B P26 48 P26 H5 H5 H 0 1 N N N 65.598 45.251 31.394 -3.335 -2.953 -1.794 H5 P26 49 P26 H5A H5A H 0 1 N N N 65.885 46.132 32.933 -5.105 -2.852 -1.957 H5A P26 50 P26 H5B H5B H 0 1 N N N 66.222 44.370 32.829 -4.059 -1.802 -2.943 H5B P26 51 P26 H3 H3 H 0 1 N N N 64.511 46.572 34.227 -3.868 -2.871 0.503 H3 P26 52 P26 H3A H3A H 0 1 N N N 63.378 45.361 34.905 -5.346 -1.914 0.855 H3A P26 53 # 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 P26 O2 C22 DOUB N N 1 P26 C22 O1 SING N N 2 P26 C22 C19 SING N N 3 P26 C19 C18 DOUB Y N 4 P26 C19 C20 SING Y N 5 P26 C18 C17 SING Y N 6 P26 C17 C16 DOUB Y N 7 P26 C20 C21 DOUB Y N 8 P26 C21 C16 SING Y N 9 P26 C16 C13 SING N N 10 P26 C13 O4 SING N N 11 P26 C13 O3 SING N N 12 P26 C13 C10 SING N N 13 P26 O4 C15 SING N N 14 P26 C15 C14 SING N N 15 P26 C14 O3 SING N N 16 P26 C10 C9 DOUB Y N 17 P26 C10 C11 SING Y N 18 P26 C9 C8 SING Y N 19 P26 C8 C01 SING N N 20 P26 C8 C7 DOUB Y N 21 P26 C01 C2 SING N N 22 P26 C01 C1 SING N N 23 P26 C01 C3 SING N N 24 P26 C11 C12 DOUB Y N 25 P26 C12 C7 SING Y N 26 P26 C7 C02 SING N N 27 P26 C02 C6 SING N N 28 P26 C02 C5 SING N N 29 P26 C02 C3 SING N N 30 P26 O1 HO1 SING N N 31 P26 C18 H18 SING N N 32 P26 C17 H17 SING N N 33 P26 C20 H20 SING N N 34 P26 C21 H21 SING N N 35 P26 C15 H15 SING N N 36 P26 C15 H15A SING N N 37 P26 C14 H14 SING N N 38 P26 C14 H14A SING N N 39 P26 C9 H9 SING N N 40 P26 C2 H2 SING N N 41 P26 C2 H2A SING N N 42 P26 C2 H2B SING N N 43 P26 C1 H1 SING N N 44 P26 C1 H1A SING N N 45 P26 C1 H1B SING N N 46 P26 C11 H11 SING N N 47 P26 C12 H12 SING N N 48 P26 C6 H6 SING N N 49 P26 C6 H6A SING N N 50 P26 C6 H6B SING N N 51 P26 C5 H5 SING N N 52 P26 C5 H5A SING N N 53 P26 C5 H5B SING N N 54 P26 C3 H3 SING N N 55 P26 C3 H3A 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 P26 SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C(C)(C)CC4(C)C" P26 SMILES_CANONICAL CACTVS 3.341 "CC1(C)CC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O" P26 SMILES CACTVS 3.341 "CC1(C)CC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O" P26 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C" P26 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C" P26 InChI InChI 1.03 "InChI=1S/C23H26O4/c1-21(2)14-22(3,4)19-13-17(9-10-18(19)21)23(26-11-12-27-23)16-7-5-15(6-8-16)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25)" P26 InChIKey InChI 1.03 ISZBCQLHSNHWLM-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 P26 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid" P26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic 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 P26 "Create component" 2009-01-21 PDBJ P26 "Modify aromatic_flag" 2011-06-04 RCSB P26 "Modify descriptor" 2011-06-04 RCSB #