data_KPC # _chem_comp.id KPC _chem_comp.name "(2-[2-KETOPROPYLTHIO]ETHANESULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-20 _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 198.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPC _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 1MO9 _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 KPC CAK CAK C 0 1 N N N 25.859 -2.491 10.433 -1.091 0.000 5.198 CAK KPC 1 KPC CAJ CAJ C 0 1 N N N 25.035 -2.276 11.704 -0.145 0.000 4.025 CAJ KPC 2 KPC OAC OAC O 0 1 N N N 23.862 -1.906 11.622 1.047 0.000 4.212 OAC KPC 3 KPC CAI CAI C 0 1 N N N 25.677 -2.512 13.072 -0.687 0.000 2.619 CAI KPC 4 KPC SAH SAH S 0 1 N N N 24.445 -2.400 14.424 0.690 0.000 1.440 SAH KPC 5 KPC CAG CAG C 0 1 N N N 23.859 -4.126 14.486 -0.231 0.000 -0.121 CAG KPC 6 KPC CAF CAF C 0 1 N N N 22.492 -4.310 13.836 0.750 0.000 -1.294 CAF KPC 7 KPC SAE SAE S 0 1 N N N 21.959 -6.053 13.853 -0.171 0.000 -2.856 SAE KPC 8 KPC OAD OAD O 0 1 N N N 22.978 -6.877 13.126 -0.822 -1.243 -3.080 OAD KPC 9 KPC OAL OAL O 0 1 N N N 21.841 -6.527 15.270 0.928 0.000 -3.908 OAL KPC 10 KPC OAB OAB O 0 1 N N N 20.626 -6.174 13.179 -0.821 1.243 -3.080 OAB KPC 11 KPC HAK1 1HAK H 0 0 N N N 26.920 -2.825 10.507 -0.520 0.000 6.126 HAK1 KPC 12 KPC HAK2 2HAK H 0 0 N N N 25.310 -3.202 9.772 -1.719 0.890 5.158 HAK2 KPC 13 KPC HAK3 3HAK H 0 0 N N N 25.825 -1.554 9.828 -1.719 -0.890 5.158 HAK3 KPC 14 KPC HAI1 1HAI H 0 0 N N N 26.227 -3.481 13.101 -1.297 -0.890 2.465 HAI1 KPC 15 KPC HAI2 2HAI H 0 0 N N N 26.534 -1.820 13.244 -1.297 0.890 2.465 HAI2 KPC 16 KPC HAG1 1HAG H 0 0 N N N 24.609 -4.818 14.039 -0.859 -0.890 -0.173 HAG1 KPC 17 KPC HAG2 2HAG H 0 0 N N N 23.858 -4.510 15.532 -0.859 0.890 -0.173 HAG2 KPC 18 KPC HAF1 1HAF H 0 0 N N N 21.727 -3.648 14.306 1.378 0.890 -1.242 HAF1 KPC 19 KPC HAF2 2HAF H 0 0 N N N 22.475 -3.891 12.802 1.378 -0.890 -1.242 HAF2 KPC 20 KPC HAL1 1HAL H 0 0 N N N 21.563 -7.435 15.278 0.490 0.000 -4.770 HAL1 KPC 21 # 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 KPC CAK CAJ SING N N 1 KPC CAK HAK1 SING N N 2 KPC CAK HAK2 SING N N 3 KPC CAK HAK3 SING N N 4 KPC CAJ OAC DOUB N N 5 KPC CAJ CAI SING N N 6 KPC CAI SAH SING N N 7 KPC CAI HAI1 SING N N 8 KPC CAI HAI2 SING N N 9 KPC SAH CAG SING N N 10 KPC CAG CAF SING N N 11 KPC CAG HAG1 SING N N 12 KPC CAG HAG2 SING N N 13 KPC CAF SAE SING N N 14 KPC CAF HAF1 SING N N 15 KPC CAF HAF2 SING N N 16 KPC SAE OAD DOUB N N 17 KPC SAE OAL SING N N 18 KPC SAE OAB DOUB N N 19 KPC OAL HAL1 SING N N 20 # 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 KPC SMILES ACDLabs 10.04 "O=S(=O)(O)CCSCC(=O)C" KPC SMILES_CANONICAL CACTVS 3.341 "CC(=O)CSCC[S](O)(=O)=O" KPC SMILES CACTVS 3.341 "CC(=O)CSCC[S](O)(=O)=O" KPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CSCCS(=O)(=O)O" KPC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CSCCS(=O)(=O)O" KPC InChI InChI 1.03 "InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)" KPC InChIKey InChI 1.03 CRNXHFXAXBWIRH-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 KPC "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" KPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-oxopropylsulfanyl)ethanesulfonic 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 KPC "Create component" 2002-09-20 RCSB KPC "Modify descriptor" 2011-06-04 RCSB #