data_21P # _chem_comp.id 21P _chem_comp.name "4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 O4 Si2" _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 398.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 21P _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 2ZY0 _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 21P C11 C11 C 0 1 Y N N 35.728 34.902 12.186 -0.506 -1.093 -1.631 C11 21P 1 21P C14 C14 C 0 1 N N N 33.765 35.695 14.905 1.054 -4.051 -0.281 C14 21P 2 21P C9 C9 C 0 1 Y N N 34.054 35.731 10.634 -0.859 -0.604 0.677 C9 21P 3 21P C13 C13 C 0 1 N N N 34.196 36.789 12.920 1.242 -1.792 0.023 C13 21P 4 21P C8 C8 C 0 1 Y N N 34.511 34.801 9.701 -2.080 -0.003 0.383 C8 21P 5 21P C5 C5 C 0 1 N N N 35.615 31.022 9.197 -5.273 -0.080 -2.270 C5 21P 6 21P C1 C1 C 0 1 N N N 32.017 34.077 8.143 -3.518 -0.294 3.086 C1 21P 7 21P C12 C12 C 0 1 Y N N 36.176 33.968 11.249 -1.712 -0.500 -1.928 C12 21P 8 21P C19 C19 C 0 1 Y N N 35.152 40.911 12.022 4.357 1.134 -0.120 C19 21P 9 21P C3 C3 C 0 1 N N N 34.828 33.235 7.274 -4.907 0.928 0.620 C3 21P 10 21P C6 C6 C 0 1 N N N 37.808 32.859 8.190 -3.952 2.632 -1.767 C6 21P 11 21P C18 C18 C 0 1 Y N N 35.371 39.927 11.058 4.026 0.407 -1.265 C18 21P 12 21P C21 C21 C 0 1 Y N N 34.322 39.213 13.541 2.663 -0.043 1.110 C21 21P 13 21P C20 C20 C 0 1 Y N N 34.623 40.546 13.263 3.667 0.902 1.071 C20 21P 14 21P C10 C10 C 0 1 Y N N 34.676 35.788 11.889 -0.075 -1.146 -0.318 C10 21P 15 21P C16 C16 C 0 1 Y N N 34.540 38.223 12.585 2.340 -0.761 -0.028 C16 21P 16 21P C17 C17 C 0 1 Y N N 35.064 38.596 11.344 3.020 -0.536 -1.212 C17 21P 17 21P O2 O2 O 0 1 N N N 36.555 42.649 11.183 6.039 2.338 -1.205 O2 21P 18 21P C22 C22 C 0 1 N N N 35.466 42.354 11.722 5.437 2.141 -0.168 C22 21P 19 21P O1 O1 O 0 1 N N N 34.616 43.232 12.005 5.754 2.842 0.938 O1 21P 20 21P O4 O4 O 0 1 N N N 32.776 36.691 13.025 1.175 -2.360 1.337 O4 21P 21 21P C15 C15 C 0 1 N N N 32.486 35.790 14.088 1.402 -3.778 1.204 C15 21P 22 21P O3 O3 O 0 1 N N N 34.730 36.488 14.212 1.524 -2.840 -0.921 O3 21P 23 21P SI1 SI1 SI 0 0 N N N 33.790 34.612 7.996 -3.289 0.790 1.588 SI1 21P 24 21P C2 C2 C 0 1 N N N 33.910 36.208 7.045 -2.686 2.478 2.097 C2 21P 25 21P C7 C7 C 0 1 Y N N 35.554 33.933 10.003 -2.510 0.049 -0.927 C7 21P 26 21P SI2 SI2 SI 0 0 N N N 36.008 32.749 8.638 -4.178 0.898 -1.124 SI2 21P 27 21P H11 H11 H 0 1 N N N 36.198 34.945 13.157 0.099 -1.519 -2.418 H11 21P 28 21P H14 H14 H 0 1 N N N 33.605 36.079 15.923 1.590 -4.923 -0.654 H14 21P 29 21P H14A H14A H 0 0 N N N 34.100 34.652 15.009 -0.022 -4.169 -0.414 H14A 21P 30 21P H9 H9 H 0 1 N N N 33.236 36.395 10.394 -0.520 -0.646 1.702 H9 21P 31 21P H5 H5 H 0 1 N N N 35.537 30.361 8.321 -6.262 0.377 -2.306 H5 21P 32 21P H5A H5A H 0 1 N N N 36.415 30.660 9.859 -4.839 -0.088 -3.269 H5A 21P 33 21P H5B H5B H 0 1 N N N 34.659 31.022 9.742 -5.359 -1.104 -1.904 H5B 21P 34 21P H1 H1 H 0 1 N N N 31.752 33.971 9.205 -2.559 -0.433 3.584 H1 21P 35 21P H1A H1A H 0 1 N N N 31.367 34.832 7.677 -4.220 0.179 3.773 H1A 21P 36 21P H1B H1B H 0 1 N N N 31.882 33.111 7.634 -3.910 -1.263 2.776 H1B 21P 37 21P H12 H12 H 0 1 N N N 36.984 33.291 11.484 -2.046 -0.460 -2.955 H12 21P 38 21P H3 H3 H 0 1 N N N 34.199 32.383 6.976 -5.557 0.071 0.799 H3 21P 39 21P H3A H3A H 0 1 N N N 35.360 33.555 6.366 -5.420 1.867 0.826 H3A 21P 40 21P H6 H6 H 0 1 N N N 37.913 32.881 7.095 -4.923 3.123 -1.837 H6 21P 41 21P H6A H6A H 0 1 N N N 38.237 33.777 8.618 -3.310 3.191 -1.087 H6A 21P 42 21P H6B H6B H 0 1 N N N 38.340 31.984 8.592 -3.492 2.596 -2.755 H6B 21P 43 21P H18 H18 H 0 1 N N N 35.777 40.194 10.093 4.555 0.581 -2.190 H18 21P 44 21P H21 H21 H 0 1 N N N 33.916 38.946 14.506 2.128 -0.224 2.031 H21 21P 45 21P H20 H20 H 0 1 N N N 34.446 41.303 14.013 3.919 1.462 1.960 H20 21P 46 21P H17 H17 H 0 1 N N N 35.235 37.840 10.592 2.763 -1.100 -2.096 H17 21P 47 21P HO1 HO1 H 0 1 N N N 34.944 44.086 11.748 6.467 3.490 0.858 HO1 21P 48 21P H15 H15 H 0 1 N N N 32.199 34.803 13.696 0.740 -4.338 1.864 H15 21P 49 21P H15A H15A H 0 0 N N N 31.641 36.142 14.698 2.445 -4.022 1.405 H15A 21P 50 21P H2 H2 H 0 1 N N N 33.934 37.054 7.748 -2.596 3.112 1.215 H2 21P 51 21P H2A H2A H 0 1 N N N 34.830 36.207 6.442 -3.396 2.923 2.794 H2A 21P 52 21P H2B H2B H 0 1 N N N 33.037 36.306 6.383 -1.712 2.386 2.579 H2B 21P 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 21P C11 C12 DOUB Y N 1 21P C11 C10 SING Y N 2 21P C14 C15 SING N N 3 21P C14 O3 SING N N 4 21P C9 C8 SING Y N 5 21P C9 C10 DOUB Y N 6 21P C13 C10 SING N N 7 21P C13 C16 SING N N 8 21P C13 O4 SING N N 9 21P C13 O3 SING N N 10 21P C8 SI1 SING N N 11 21P C8 C7 DOUB Y N 12 21P C5 SI2 SING N N 13 21P C1 SI1 SING N N 14 21P C12 C7 SING Y N 15 21P C19 C18 DOUB Y N 16 21P C19 C20 SING Y N 17 21P C19 C22 SING N N 18 21P C3 SI1 SING N N 19 21P C3 SI2 SING N N 20 21P C6 SI2 SING N N 21 21P C18 C17 SING Y N 22 21P C21 C20 DOUB Y N 23 21P C21 C16 SING Y N 24 21P C16 C17 DOUB Y N 25 21P O2 C22 DOUB N N 26 21P C22 O1 SING N N 27 21P O4 C15 SING N N 28 21P SI1 C2 SING N N 29 21P C7 SI2 SING N N 30 21P C11 H11 SING N N 31 21P C14 H14 SING N N 32 21P C14 H14A SING N N 33 21P C9 H9 SING N N 34 21P C5 H5 SING N N 35 21P C5 H5A SING N N 36 21P C5 H5B SING N N 37 21P C1 H1 SING N N 38 21P C1 H1A SING N N 39 21P C1 H1B SING N N 40 21P C12 H12 SING N N 41 21P C3 H3 SING N N 42 21P C3 H3A SING N N 43 21P C6 H6 SING N N 44 21P C6 H6A SING N N 45 21P C6 H6B SING N N 46 21P C18 H18 SING N N 47 21P C21 H21 SING N N 48 21P C20 H20 SING N N 49 21P C17 H17 SING N N 50 21P O1 HO1 SING N N 51 21P C15 H15 SING N N 52 21P C15 H15A SING N N 53 21P C2 H2 SING N N 54 21P C2 H2A SING N N 55 21P C2 H2B 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 21P SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C" 21P SMILES_CANONICAL CACTVS 3.341 "C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O" 21P SMILES CACTVS 3.341 "C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O" 21P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C" 21P SMILES "OpenEye OEToolkits" 1.5.0 "C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C" 21P InChI InChI 1.03 "InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23)" 21P InChIKey InChI 1.03 JJYIDLOYXKNNAS-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 21P "SYSTEMATIC NAME" ACDLabs 10.04 "4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid" 21P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-6-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 21P "Create component" 2009-01-21 PDBJ 21P "Modify aromatic_flag" 2011-06-04 RCSB 21P "Modify descriptor" 2011-06-04 RCSB #