data_X1R # _chem_comp.id X1R _chem_comp.name "3-(PROPYLSULFONYL)PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O4 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 180.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X1R _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 2X1R _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 X1R C3 C3 C 0 1 N N N 13.740 -27.608 38.274 4.543 -1.205 0.000 C3 X1R 1 X1R C4 C4 C 0 1 N N N 12.736 -26.980 37.327 3.467 -0.118 -0.000 C4 X1R 2 X1R C5 C5 C 0 1 N N N 12.743 -25.452 37.375 2.083 -0.770 0.000 C5 X1R 3 X1R C7 C7 C 0 1 N N N 11.531 -23.241 36.327 -0.718 -0.463 0.000 C7 X1R 4 X1R C8 C8 C 0 1 N N N 10.629 -22.718 35.213 -1.928 0.473 -0.000 C8 X1R 5 X1R C9 C9 C 0 1 N N N 10.390 -21.232 35.363 -3.195 -0.343 0.000 C9 X1R 6 X1R O1 O1 O 0 1 N N N 12.483 -25.083 34.896 0.885 1.234 1.226 O1 X1R 7 X1R O2 O2 O 0 1 N N N 10.553 -25.605 36.113 0.885 1.233 -1.226 O2 X1R 8 X1R O3 O3 O 0 1 N N N 9.729 -20.642 34.485 -3.136 -1.550 0.000 O3 X1R 9 X1R O4 O4 O 0 1 N N N 10.855 -20.637 36.359 -4.389 0.271 0.000 O4 X1R 10 X1R S5 S5 S 0 1 N N N 11.790 -24.879 36.142 0.807 0.519 -0.000 S5 X1R 11 X1R H31C H31C H 0 0 N N N 14.695 -27.760 37.749 5.529 -0.740 -0.000 H31C X1R 12 X1R H32C H32C H 0 0 N N N 13.897 -26.942 39.135 4.434 -1.825 0.890 H32C X1R 13 X1R H33C H33C H 0 0 N N N 13.356 -28.577 38.625 4.434 -1.825 -0.890 H33C X1R 14 X1R H41C H41C H 0 0 N N N 12.984 -27.295 36.303 3.576 0.502 0.890 H41C X1R 15 X1R H42C H42C H 0 0 N N N 11.735 -27.316 37.636 3.576 0.502 -0.890 H42C X1R 16 X1R H51C H51C H 0 0 N N N 12.347 -25.108 38.342 1.973 -1.390 -0.890 H51C X1R 17 X1R H52C H52C H 0 0 N N N 13.771 -25.078 37.260 1.973 -1.390 0.890 H52C X1R 18 X1R H71C H71C H 0 0 N N N 12.497 -22.716 36.287 -0.745 -1.092 0.890 H71C X1R 19 X1R H72C H72C H 0 0 N N N 11.043 -23.063 37.296 -0.745 -1.092 -0.890 H72C X1R 20 X1R H81C H81C H 0 0 N N N 11.113 -22.906 34.243 -1.901 1.102 0.890 H81C X1R 21 X1R H82C H82C H 0 0 N N N 9.661 -23.237 35.271 -1.901 1.102 -0.890 H82C X1R 22 X1R H4 H4 H 0 1 N N N 10.622 -19.717 36.316 -5.173 -0.295 0.000 H4 X1R 23 # 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 X1R C3 C4 SING N N 1 X1R C4 C5 SING N N 2 X1R C5 S5 SING N N 3 X1R C7 C8 SING N N 4 X1R C7 S5 SING N N 5 X1R C8 C9 SING N N 6 X1R C9 O3 DOUB N N 7 X1R C9 O4 SING N N 8 X1R O1 S5 DOUB N N 9 X1R O2 S5 DOUB N N 10 X1R C3 H31C SING N N 11 X1R C3 H32C SING N N 12 X1R C3 H33C SING N N 13 X1R C4 H41C SING N N 14 X1R C4 H42C SING N N 15 X1R C5 H51C SING N N 16 X1R C5 H52C SING N N 17 X1R C7 H71C SING N N 18 X1R C7 H72C SING N N 19 X1R C8 H81C SING N N 20 X1R C8 H82C SING N N 21 X1R O4 H4 SING N N 22 # 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 X1R SMILES ACDLabs 10.04 "O=C(O)CCS(=O)(=O)CCC" X1R SMILES_CANONICAL CACTVS 3.352 "CCC[S](=O)(=O)CCC(O)=O" X1R SMILES CACTVS 3.352 "CCC[S](=O)(=O)CCC(O)=O" X1R SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCS(=O)(=O)CCC(=O)O" X1R SMILES "OpenEye OEToolkits" 1.6.1 "CCCS(=O)(=O)CCC(=O)O" X1R InChI InChI 1.03 "InChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)" X1R InChIKey InChI 1.03 MVRIMOMHOJBOKT-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 X1R "SYSTEMATIC NAME" ACDLabs 10.04 "3-(propylsulfonyl)propanoic acid" X1R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-propylsulfonylpropanoic 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 X1R "Create component" 2010-01-04 EBI X1R "Modify descriptor" 2011-06-04 RCSB #