data_KMT # _chem_comp.id KMT _chem_comp.name "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-20 _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 148.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMT _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 1V2E _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 KMT C1 C1 C 0 1 N N N 42.833 79.472 23.814 0.256 0.000 -2.555 C1 KMT 1 KMT O1 O1 O 0 1 N N N 42.700 80.557 23.433 -0.515 0.000 -3.657 O1 KMT 2 KMT O2 O2 O 0 1 N N N 41.897 78.625 24.131 1.464 0.000 -2.661 O2 KMT 3 KMT C2 C2 C 0 1 N N N 44.209 78.939 23.962 -0.373 0.000 -1.204 C2 KMT 4 KMT O5 O5 O 0 1 N N N 44.956 79.491 24.812 -1.576 0.000 -1.099 O5 KMT 5 KMT C3 C3 C 0 1 N N N 44.649 77.814 23.127 0.491 0.000 0.030 C3 KMT 6 KMT C4 C4 C 0 1 N N N 44.728 78.294 21.675 -0.397 0.000 1.275 C4 KMT 7 KMT S1 S1 S 0 1 N N N 45.230 77.041 20.546 0.642 0.000 2.761 S1 KMT 8 KMT C5 C5 C 0 1 N N N 43.912 75.801 20.648 -0.639 0.000 4.044 C5 KMT 9 KMT HO1 HO1 H 0 1 N N N 43.383 81.175 23.201 -0.106 0.000 -4.534 HO1 KMT 10 KMT H31 1H3 H 0 1 N N N 45.605 77.363 23.482 1.120 0.890 0.033 H31 KMT 11 KMT H32 2H3 H 0 1 N N N 44.003 76.912 23.246 1.120 -0.890 0.033 H32 KMT 12 KMT H41 1H4 H 0 1 N N N 43.760 78.747 21.356 -1.027 -0.890 1.272 H41 KMT 13 KMT H42 2H4 H 0 1 N N N 45.388 79.188 21.590 -1.027 0.890 1.272 H42 KMT 14 KMT H51 1H5 H 0 1 N N N 44.230 75.007 19.932 -0.170 0.000 5.027 H51 KMT 15 KMT H52 2H5 H 0 1 N N N 43.709 75.432 21.680 -1.260 0.890 3.937 H52 KMT 16 KMT H53 3H5 H 0 1 N N N 42.889 76.203 20.460 -1.260 -0.890 3.937 H53 KMT 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 KMT C1 O1 SING N N 1 KMT C1 O2 DOUB N N 2 KMT C1 C2 SING N N 3 KMT O1 HO1 SING N N 4 KMT C2 O5 DOUB N N 5 KMT C2 C3 SING N N 6 KMT C3 C4 SING N N 7 KMT C3 H31 SING N N 8 KMT C3 H32 SING N N 9 KMT C4 S1 SING N N 10 KMT C4 H41 SING N N 11 KMT C4 H42 SING N N 12 KMT S1 C5 SING N N 13 KMT C5 H51 SING N N 14 KMT C5 H52 SING N N 15 KMT C5 H53 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 KMT SMILES ACDLabs 10.04 "O=C(O)C(=O)CCSC" KMT SMILES_CANONICAL CACTVS 3.341 "CSCCC(=O)C(O)=O" KMT SMILES CACTVS 3.341 "CSCCC(=O)C(O)=O" KMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCCC(=O)C(=O)O" KMT SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(=O)C(=O)O" KMT InChI InChI 1.03 "InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" KMT InChIKey InChI 1.03 SXFSQZDSUWACKX-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 KMT "SYSTEMATIC NAME" ACDLabs 10.04 "4-(methylsulfanyl)-2-oxobutanoic acid" KMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-methylsulfanyl-2-oxo-butanoic 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 KMT "Create component" 2003-10-20 RCSB KMT "Modify descriptor" 2011-06-04 RCSB #