data_J6Z # _chem_comp.id J6Z _chem_comp.name "(2R)-butane-2-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2009-07-23 _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 137.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6Z _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3IA2 _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 J6Z C1 C1 C 0 1 N N R -80.357 134.861 6.995 0.708 -0.762 -0.456 C1 J6Z 1 J6Z S1 S1 S 0 1 N N N -79.998 133.230 6.296 -0.749 0.216 0.003 S1 J6Z 2 J6Z C2 C2 C 0 1 N N N -79.111 135.400 7.687 1.933 -0.235 0.294 C2 J6Z 3 J6Z O2 O2 O 0 1 N N N -78.960 132.615 7.077 -1.904 -0.297 -0.718 O2 J6Z 4 J6Z C3 C3 C 0 1 N N N -80.815 135.802 5.890 0.476 -2.228 -0.087 C3 J6Z 5 J6Z O3 O3 O 0 1 N N N -79.564 133.371 4.934 -0.961 0.096 1.437 O3 J6Z 6 J6Z C4 C4 C 0 1 N N N -79.353 136.774 8.275 2.240 1.191 -0.168 C4 J6Z 7 J6Z H1 H1 H 0 1 N N N -81.164 134.781 7.738 0.877 -0.680 -1.530 H1 J6Z 8 J6Z H2 H2 H 0 1 N N N -78.830 134.712 8.498 1.730 -0.234 1.365 H2 J6Z 9 J6Z H2A H2A H 0 1 N N N -78.298 135.468 6.950 2.790 -0.877 0.087 H2A J6Z 10 J6Z H3 H3 H 0 1 N N N -81.032 136.792 6.317 -0.397 -2.604 -0.622 H3 J6Z 11 J6Z H3A H3A H 0 1 N N N -80.020 135.895 5.135 1.351 -2.816 -0.363 H3A J6Z 12 J6Z H3B H3B H 0 1 N N N -81.723 135.399 5.418 0.307 -2.310 0.987 H3B J6Z 13 J6Z H4 H4 H 0 1 N N N -78.435 137.131 8.765 2.443 1.190 -1.239 H4 J6Z 14 J6Z H4A H4A H 0 1 N N N -79.635 137.472 7.473 1.383 1.832 0.039 H4A J6Z 15 J6Z H4B H4B H 0 1 N N N -80.165 136.718 9.015 3.113 1.566 0.366 H4B J6Z 16 J6Z O31 O31 O -1 1 N N N ? ? ? -0.513 1.606 -0.354 O31 J6Z 17 # 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 J6Z C1 S1 SING N N 1 J6Z C1 C2 SING N N 2 J6Z C1 C3 SING N N 3 J6Z C1 H1 SING N N 4 J6Z S1 O2 DOUB N N 5 J6Z S1 O3 DOUB N N 6 J6Z C2 C4 SING N N 7 J6Z C2 H2 SING N N 8 J6Z C2 H2A SING N N 9 J6Z C3 H3 SING N N 10 J6Z C3 H3A SING N N 11 J6Z C3 H3B SING N N 12 J6Z C4 H4 SING N N 13 J6Z C4 H4A SING N N 14 J6Z C4 H4B SING N N 15 J6Z O31 S1 SING N N 16 # 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 J6Z SMILES ACDLabs 11.02 "[O-]S(=O)(=O)C(C)CC" J6Z SMILES_CANONICAL CACTVS 3.352 "CC[C@@H](C)[S]([O-])(=O)=O" J6Z SMILES CACTVS 3.352 "CC[CH](C)[S]([O-])(=O)=O" J6Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C)S(=O)(=O)[O-]" J6Z SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)S(=O)(=O)[O-]" J6Z InChI InChI 1.03 "InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m1/s1" J6Z InChIKey InChI 1.03 BRXCDHOLJPJLLT-SCSAIBSYSA-M # 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 J6Z "SYSTEMATIC NAME" ACDLabs 11.02 "(2R)-butane-2-sulfonate" J6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-butane-2-sulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J6Z "Create component" 2009-07-23 RCSB J6Z "Modify descriptor" 2011-06-04 RCSB #