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 
# 
