data_X1S # _chem_comp.id X1S _chem_comp.name "3-SULFOPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-04 _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 154.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X1S _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 2X1S _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 X1S CB CB C 0 1 N N N 11.793 -23.273 36.261 -0.107 0.596 0.000 CB X1S 1 X1S CG CG C 0 1 N N N 10.985 -22.712 35.086 -1.130 -0.542 -0.000 CG X1S 2 X1S CD CD C 0 1 N N N 10.595 -21.259 35.293 -2.523 0.034 -0.000 CD X1S 3 X1S OE1 OE1 O 0 1 N N N 11.128 -20.591 36.158 -2.681 1.232 0.000 OE1 X1S 4 X1S OE2 OE2 O 0 1 N N N 9.883 -20.606 34.380 -3.587 -0.783 -0.000 OE2 X1S 5 X1S O1 O1 O 0 1 N N N 12.716 -25.256 34.708 2.483 1.120 0.000 O1 X1S 6 X1S O2 O2 O 0 1 N N N 12.791 -25.417 37.200 1.842 -0.741 1.237 O2 X1S 7 X1S O3 O3 O 0 1 N N N 10.689 -25.592 36.191 1.842 -0.741 -1.237 O3 X1S 8 X1S S S S 0 1 N N N 11.979 -24.939 36.108 1.569 -0.097 0.000 S X1S 9 X1S HB1C HB1C H 0 0 N N N 12.786 -22.799 36.274 -0.247 1.210 -0.890 HB1C X1S 10 X1S HB2C HB2C H 0 0 N N N 11.256 -23.059 37.197 -0.247 1.210 0.890 HB2C X1S 11 X1S HG1C HG1C H 0 0 N N N 11.598 -22.783 34.175 -0.991 -1.155 -0.890 HG1C X1S 12 X1S HG2C HG2C H 0 0 N N N 10.060 -23.301 35.002 -0.991 -1.155 0.890 HG2C X1S 13 X1S HE2 HE2 H 0 1 N N N 9.909 -19.674 34.564 -4.460 -0.367 -0.000 HE2 X1S 14 X1S H1 H1 H 0 1 N N N 12.068 -25.318 34.016 3.426 0.903 0.000 H1 X1S 15 # 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 X1S CB CG SING N N 1 X1S CB S SING N N 2 X1S CG CD SING N N 3 X1S CD OE1 DOUB N N 4 X1S CD OE2 SING N N 5 X1S O1 S SING N N 6 X1S O2 S DOUB N N 7 X1S O3 S DOUB N N 8 X1S CB HB1C SING N N 9 X1S CB HB2C SING N N 10 X1S CG HG1C SING N N 11 X1S CG HG2C SING N N 12 X1S OE2 HE2 SING N N 13 X1S O1 H1 SING N N 14 # 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 X1S SMILES ACDLabs 10.04 "O=C(O)CCS(=O)(=O)O" X1S SMILES_CANONICAL CACTVS 3.352 "OC(=O)CC[S](O)(=O)=O" X1S SMILES CACTVS 3.352 "OC(=O)CC[S](O)(=O)=O" X1S SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CS(=O)(=O)O)C(=O)O" X1S SMILES "OpenEye OEToolkits" 1.6.1 "C(CS(=O)(=O)O)C(=O)O" X1S InChI InChI 1.03 "InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)" X1S InChIKey InChI 1.03 OURSFPZPOXNNKX-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 X1S "SYSTEMATIC NAME" ACDLabs 10.04 "3-sulfopropanoic acid" X1S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-sulfopropanoic 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 X1S "Create component" 2010-01-04 EBI X1S "Modify descriptor" 2011-06-04 RCSB #