data_H3B # _chem_comp.id H3B _chem_comp.name "3-trimethylsilylpropane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 O3 S Si" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-12 _chem_comp.pdbx_modified_date 2019-11-15 _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 196.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H3B _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 6I4V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H3B C10 C1 C 0 1 N N N 3.506 -21.110 36.315 -2.891 1.521 1.092 C10 H3B 1 H3B C06 C2 C 0 1 N N N 6.278 -20.060 35.471 -1.328 0.001 -1.031 C06 H3B 2 H3B C07 C3 C 0 1 N N N 7.509 -19.393 36.073 -0.097 0.000 -0.123 C07 H3B 3 H3B C08 C4 C 0 1 N N N 5.272 -19.633 38.376 -2.891 -1.522 1.090 C08 H3B 4 H3B C09 C5 C 0 1 N N N 3.979 -18.066 36.066 -4.370 0.001 -1.089 C09 H3B 5 H3B C11 C6 C 0 1 N N N 8.761 -20.046 35.490 1.170 0.001 -0.982 C11 H3B 6 H3B O03 O1 O 0 1 N N N 10.722 -18.720 36.874 3.810 0.001 -0.868 O03 H3B 7 H3B O04 O2 O 0 1 N N N 11.164 -19.234 34.457 2.741 1.237 0.785 O04 H3B 8 H3B O05 O3 O 0 1 N N N 9.684 -17.491 34.964 2.741 -1.237 0.783 O05 H3B 9 H3B S01 S1 S 0 1 N N N 10.125 -18.842 35.487 2.630 -0.000 0.093 S01 H3B 10 H3B SI1 SI1 SI 0 0 N N N 4.762 -19.716 36.555 -2.870 -0.000 0.015 SI1 H3B 11 H3B H1 H1 H 0 1 N N N 2.622 -20.919 36.941 -2.879 2.411 0.463 H1 H3B 12 H3B H2 H2 H 0 1 N N N 3.205 -21.154 35.258 -3.793 1.520 1.704 H2 H3B 13 H3B H3 H3 H 0 1 N N N 3.961 -22.068 36.606 -2.013 1.520 1.738 H3 H3B 14 H3B H4 H4 H 0 1 N N N 6.103 -19.659 34.462 -1.316 0.891 -1.659 H4 H3B 15 H3B H5 H5 H 0 1 N N N 6.444 -21.146 35.411 -1.316 -0.889 -1.660 H5 H3B 16 H3B H6 H6 H 0 1 N N N 7.504 -18.320 35.829 -0.109 0.890 0.506 H6 H3B 17 H3B H7 H7 H 0 1 N N N 7.501 -19.520 37.166 -0.109 -0.890 0.506 H7 H3B 18 H3B H8 H8 H 0 1 N N N 4.386 -19.433 38.997 -3.793 -1.522 1.702 H8 H3B 19 H3B H9 H9 H 0 1 N N N 5.720 -20.592 38.675 -2.879 -2.411 0.460 H9 H3B 20 H3B H10 H10 H 0 1 N N N 6.006 -18.826 38.515 -2.013 -1.522 1.736 H10 H3B 21 H3B H11 H11 H 0 1 N N N 3.100 -17.874 36.700 -4.358 0.891 -1.718 H11 H3B 22 H3B H12 H12 H 0 1 N N N 4.712 -17.258 36.202 -4.358 -0.889 -1.719 H12 H3B 23 H3B H13 H13 H 0 1 N N N 3.669 -18.106 35.011 -5.272 0.000 -0.477 H13 H3B 24 H3B H14 H14 H 0 1 N N N 8.558 -20.373 34.460 1.182 -0.889 -1.612 H14 H3B 25 H3B H15 H15 H 0 1 N N N 9.041 -20.916 36.103 1.182 0.891 -1.611 H15 H3B 26 H3B H16 H16 H 0 1 N N N 10.703 -17.811 37.148 4.673 0.000 -0.432 H16 H3B 27 # # 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 H3B O04 S01 DOUB N N 1 H3B O05 S01 DOUB N N 2 H3B C06 C07 SING N N 3 H3B C06 SI1 SING N N 4 H3B S01 C11 SING N N 5 H3B S01 O03 SING N N 6 H3B C11 C07 SING N N 7 H3B C09 SI1 SING N N 8 H3B C10 SI1 SING N N 9 H3B SI1 C08 SING N N 10 H3B C10 H1 SING N N 11 H3B C10 H2 SING N N 12 H3B C10 H3 SING N N 13 H3B C06 H4 SING N N 14 H3B C06 H5 SING N N 15 H3B C07 H6 SING N N 16 H3B C07 H7 SING N N 17 H3B C08 H8 SING N N 18 H3B C08 H9 SING N N 19 H3B C08 H10 SING N N 20 H3B C09 H11 SING N N 21 H3B C09 H12 SING N N 22 H3B C09 H13 SING N N 23 H3B C11 H14 SING N N 24 H3B C11 H15 SING N N 25 H3B O03 H16 SING N N 26 # # 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 H3B InChI InChI 1.03 "InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)" H3B InChIKey InChI 1.03 TVZRAEYQIKYCPH-UHFFFAOYSA-N H3B SMILES_CANONICAL CACTVS 3.385 "C[Si](C)(C)CCC[S](O)(=O)=O" H3B SMILES CACTVS 3.385 "C[Si](C)(C)CCC[S](O)(=O)=O" H3B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[Si](C)(C)CCCS(=O)(=O)O" H3B SMILES "OpenEye OEToolkits" 2.0.6 "C[Si](C)(C)CCCS(=O)(=O)O" # _pdbx_chem_comp_identifier.comp_id H3B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-trimethylsilylpropane-1-sulfonic 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 H3B "Create component" 2018-11-12 EBI H3B "Initial release" 2019-11-20 RCSB ##