data_BBS # _chem_comp.id BBS _chem_comp.name "4-TERT-BUTYLBENZENESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-31 _chem_comp.pdbx_modified_date 2023-11-03 _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 214.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBS _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 1EOJ _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BBS C1 C1 C 0 1 N N N N N N 22.027 14.153 26.090 1.442 0.030 3.804 C1 BBS 1 BBS C2 C2 C 0 1 N N N N N N 21.334 15.239 25.322 0.000 0.022 3.294 C2 BBS 2 BBS C3 C3 C 0 1 N N N N N N 20.844 16.309 26.260 -0.722 -1.216 3.827 C3 BBS 3 BBS C4 C4 C 0 1 N N N N N N 22.300 15.841 24.330 -0.719 1.281 3.782 C4 BBS 4 BBS CD2 CD2 C 0 1 Y N N N N N 20.255 14.355 23.283 -1.197 -0.015 1.097 CD2 BBS 5 BBS CE2 CE2 C 0 1 Y N N N N N 19.100 13.820 22.687 -1.197 -0.040 -0.285 CE2 BBS 6 BBS CZ CZ C 0 1 Y N N N N N 17.954 13.615 23.356 0.000 -0.054 -0.976 CZ BBS 7 BBS CE1 CE1 C 0 1 Y N N N N N 17.885 13.900 24.740 1.197 -0.042 -0.285 CE1 BBS 8 BBS CD1 CD1 C 0 1 Y N N N N N 19.021 14.424 25.367 1.197 -0.012 1.097 CD1 BBS 9 BBS CG CG C 0 1 Y N N N N N 20.198 14.667 24.660 0.000 -0.004 1.788 CG BBS 10 BBS S S S 0 1 N N N Y N Y 16.549 13.197 22.404 -0.000 -0.087 -2.737 S BBS 11 BBS O1 O1 O 0 1 N N N Y N Y 16.606 12.321 21.133 1.262 -0.620 -3.114 O1 BBS 12 BBS O2 O2 O 0 1 N N N Y N Y 15.761 11.997 23.172 -1.262 -0.619 -3.114 O2 BBS 13 BBS O3 O3 O 0 1 N Y N Y N Y 15.335 14.164 22.443 0.000 1.356 -3.220 O3 BBS 14 BBS H11 1H1 H 0 1 N N N N N N 22.390 13.360 25.395 1.957 0.912 3.425 H11 BBS 15 BBS H12 2H1 H 0 1 N N N N N N 22.847 14.554 26.729 1.442 0.049 4.894 H12 BBS 16 BBS H13 3H1 H 0 1 N N N N N N 21.379 13.735 26.896 1.955 -0.867 3.457 H13 BBS 17 BBS H31 1H3 H 0 1 N N N N N N 20.328 17.116 25.689 -0.210 -2.113 3.480 H31 BBS 18 BBS H32 2H3 H 0 1 N N N N N N 20.196 15.891 27.066 -0.722 -1.196 4.917 H32 BBS 19 BBS H33 3H3 H 0 1 N N N N N N 21.664 16.710 26.899 -1.750 -1.221 3.464 H33 BBS 20 BBS H41 1H4 H 0 1 N N N N N N 21.784 16.648 23.759 -0.204 2.164 3.402 H41 BBS 21 BBS H42 2H4 H 0 1 N N N N N N 23.237 16.198 24.816 -1.747 1.276 3.418 H42 BBS 22 BBS H43 3H4 H 0 1 N N N N N N 22.752 15.072 23.660 -0.719 1.301 4.872 H43 BBS 23 BBS HD2 HD2 H 0 1 N N N N N N 21.171 14.523 22.692 -2.132 -0.004 1.636 HD2 BBS 24 BBS HE2 HE2 H 0 1 N N N N N N 19.092 13.541 21.619 -2.132 -0.049 -0.825 HE2 BBS 25 BBS HE1 HE1 H 0 1 N N N N N N 16.963 13.717 25.318 2.132 -0.053 -0.825 HE1 BBS 26 BBS HD1 HD1 H 0 1 N N N N N N 18.987 14.651 26.445 2.132 -0.003 1.636 HD1 BBS 27 BBS HO3 HO3 H 0 1 N Y N Y N Y 14.571 13.936 21.925 0.000 1.328 -4.186 HO3 BBS 28 # 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 BBS C1 C2 SING N N 1 BBS C1 H11 SING N N 2 BBS C1 H12 SING N N 3 BBS C1 H13 SING N N 4 BBS C2 C3 SING N N 5 BBS C2 C4 SING N N 6 BBS C2 CG SING N N 7 BBS C3 H31 SING N N 8 BBS C3 H32 SING N N 9 BBS C3 H33 SING N N 10 BBS C4 H41 SING N N 11 BBS C4 H42 SING N N 12 BBS C4 H43 SING N N 13 BBS CD2 CE2 DOUB Y N 14 BBS CD2 CG SING Y N 15 BBS CD2 HD2 SING N N 16 BBS CE2 CZ SING Y N 17 BBS CE2 HE2 SING N N 18 BBS CZ CE1 DOUB Y N 19 BBS CZ S SING N N 20 BBS CE1 CD1 SING Y N 21 BBS CE1 HE1 SING N N 22 BBS CD1 CG DOUB Y N 23 BBS CD1 HD1 SING N N 24 BBS S O1 DOUB N N 25 BBS S O2 DOUB N N 26 BBS S O3 SING N N 27 BBS O3 HO3 SING N N 28 # 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 BBS SMILES ACDLabs 10.04 "O=S(=O)(O)c1ccc(cc1)C(C)(C)C" BBS SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1ccc(cc1)[S](O)(=O)=O" BBS SMILES CACTVS 3.341 "CC(C)(C)c1ccc(cc1)[S](O)(=O)=O" BBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)S(=O)(=O)O" BBS SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1ccc(cc1)S(=O)(=O)O" BBS InChI InChI 1.03 "InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)" BBS InChIKey InChI 1.03 LZQMCUIWYRQLOG-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 BBS "SYSTEMATIC NAME" ACDLabs 10.04 "4-tert-butylbenzenesulfonic acid" BBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-tert-butylbenzenesulfonic 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 BBS "Create component" 2000-03-31 EBI BBS "Modify descriptor" 2011-06-04 RCSB BBS "Modify backbone" 2023-11-03 PDBE #