data_SIF # _chem_comp.id SIF _chem_comp.name "3-TRIMETHYLSILYLSUCCINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O4 Si" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 190.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SIF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FUQ _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 SIF C1 C1 C 0 1 N N N 73.239 109.287 60.624 0.656 -0.025 -2.386 C1 SIF 1 SIF O1 O1 O 0 1 N N N 74.504 109.422 60.459 -0.106 -0.929 -2.631 O1 SIF 2 SIF O2 O2 O 0 1 N N N 72.498 109.987 61.400 1.257 0.635 -3.387 O2 SIF 3 SIF C2 C2 C 0 1 N N N 72.605 108.235 59.797 0.932 0.360 -0.955 C2 SIF 4 SIF C3 C3 C 0 1 N N R 73.320 107.299 59.168 0.011 -0.433 -0.026 C3 SIF 5 SIF SI SI SI 0 0 N N N 72.575 106.499 58.083 0.484 -0.105 1.745 SI SIF 6 SIF C4 C4 C 0 1 N N N 74.720 106.941 59.381 -1.417 -0.008 -0.252 C4 SIF 7 SIF O3 O3 O 0 1 N N N 75.601 107.560 58.696 -2.093 -0.576 -1.076 O3 SIF 8 SIF O4 O4 O 0 1 N N N 74.994 106.061 60.262 -1.937 1.001 0.462 O4 SIF 9 SIF C5 C5 C 0 1 N N N 72.940 107.051 56.694 -0.757 -0.908 2.878 C5 SIF 10 SIF C6 C6 C 0 1 N N N 72.984 105.016 58.167 0.506 1.732 2.051 C6 SIF 11 SIF C7 C7 C 0 1 N N N 71.057 106.624 58.302 2.176 -0.811 2.077 C7 SIF 12 SIF HO2 HO2 H 0 1 N N N 71.561 109.887 61.522 1.080 0.387 -4.305 HO2 SIF 13 SIF H21 1H2 H 0 1 N N N 71.849 107.715 60.430 0.748 1.426 -0.825 H21 SIF 14 SIF H22 2H2 H 0 1 N N N 71.965 108.741 59.036 1.971 0.138 -0.713 H22 SIF 15 SIF H3 H3 H 0 1 N N N 73.865 107.870 59.955 0.111 -1.497 -0.238 H3 SIF 16 SIF HO4 HO4 H 0 1 N N N 75.904 105.828 60.400 -2.854 1.274 0.318 HO4 SIF 17 SIF H51 1H5 H 0 1 N N N 72.400 106.471 55.908 -0.480 -0.716 3.915 H51 SIF 18 SIF H52 2H5 H 0 1 N N N 72.750 108.146 56.613 -1.747 -0.495 2.684 H52 SIF 19 SIF H53 3H5 H 0 1 N N N 74.041 107.066 56.523 -0.770 -1.983 2.698 H53 SIF 20 SIF H61 1H6 H 0 1 N N N 72.444 104.436 57.381 -0.482 2.145 1.857 H61 SIF 21 SIF H62 2H6 H 0 1 N N N 74.089 104.879 58.107 0.783 1.924 3.088 H62 SIF 22 SIF H63 3H6 H 0 1 N N N 72.826 104.592 59.186 1.233 2.202 1.388 H63 SIF 23 SIF H71 1H7 H 0 1 N N N 70.517 106.044 57.516 2.159 -1.887 1.909 H71 SIF 24 SIF H72 2H7 H 0 1 N N N 70.753 106.320 59.331 2.900 -0.349 1.405 H72 SIF 25 SIF H73 3H7 H 0 1 N N N 70.724 107.687 58.344 2.457 -0.608 3.110 H73 SIF 26 # 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 SIF C1 O1 DOUB N N 1 SIF C1 O2 SING N N 2 SIF C1 C2 SING N N 3 SIF O2 HO2 SING N N 4 SIF C2 C3 SING N N 5 SIF C2 H21 SING N N 6 SIF C2 H22 SING N N 7 SIF C3 SI SING N N 8 SIF C3 C4 SING N N 9 SIF C3 H3 SING N N 10 SIF SI C5 SING N N 11 SIF SI C6 SING N N 12 SIF SI C7 SING N N 13 SIF C4 O3 DOUB N N 14 SIF C4 O4 SING N N 15 SIF O4 HO4 SING N N 16 SIF C5 H51 SING N N 17 SIF C5 H52 SING N N 18 SIF C5 H53 SING N N 19 SIF C6 H61 SING N N 20 SIF C6 H62 SING N N 21 SIF C6 H63 SING N N 22 SIF C7 H71 SING N N 23 SIF C7 H72 SING N N 24 SIF C7 H73 SING N N 25 # 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 SIF SMILES ACDLabs 10.04 "O=C(O)C(CC(=O)O)[Si](C)(C)C" SIF SMILES_CANONICAL CACTVS 3.341 "C[Si](C)(C)[C@H](CC(O)=O)C(O)=O" SIF SMILES CACTVS 3.341 "C[Si](C)(C)[CH](CC(O)=O)C(O)=O" SIF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[Si](C)(C)C(CC(=O)O)C(=O)O" SIF SMILES "OpenEye OEToolkits" 1.5.0 "C[Si](C)(C)C(CC(=O)O)C(=O)O" SIF InChI InChI 1.03 "InChI=1S/C7H14O4Si/c1-12(2,3)5(7(10)11)4-6(8)9/h5H,4H2,1-3H3,(H,8,9)(H,10,11)" SIF InChIKey InChI 1.03 RTXZCZFAAYFFKF-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 SIF "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(trimethylsilyl)butanedioic acid" SIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-trimethylsilylbutanedioic 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 SIF "Create component" 1999-07-08 RCSB SIF "Modify descriptor" 2011-06-04 RCSB #