data_KPL # _chem_comp.id KPL _chem_comp.name KETOPANTOATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-DEHYDROPANTOATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 146.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPL _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 ? _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 KPL O2 O2 O 0 1 N N N -3.812 2.151 -1.719 1.793 0.000 0.508 O2 KPL 1 KPL C5 C5 C 0 1 N N N -3.161 1.677 -2.657 0.585 0.000 0.520 C5 KPL 2 KPL C6 C6 C 0 1 N N N -1.847 1.132 -2.292 -0.147 0.000 1.818 C6 KPL 3 KPL O4 O4 O 0 1 N N N -0.916 1.030 -3.117 -1.359 0.000 1.830 O4 KPL 4 KPL O3 O3 O 0 1 N N N -1.717 0.778 -1.096 0.537 0.000 2.977 O3 KPL 5 KPL C2 C2 C 0 1 N N N -3.799 1.709 -4.037 -0.180 0.000 -0.777 C2 KPL 6 KPL C3 C3 C 0 1 N N N -4.289 3.160 -4.166 -1.060 1.249 -0.849 C3 KPL 7 KPL C1 C1 C 0 1 N N N -2.836 1.352 -5.179 -1.060 -1.249 -0.849 C1 KPL 8 KPL C4 C4 C 0 1 N N N -4.997 0.728 -4.068 0.802 0.000 -1.949 C4 KPL 9 KPL O1 O1 O 0 1 N N N -5.237 0.082 -2.824 0.075 0.000 -3.180 O1 KPL 10 KPL HO3 HO3 H 0 1 N N N -0.867 0.425 -0.859 0.062 0.000 3.819 HO3 KPL 11 KPL H31 1H3 H 0 1 N N N -4.756 3.183 -5.177 -0.433 2.139 -0.797 H31 KPL 12 KPL H32 2H3 H 0 1 N N N -4.955 3.499 -3.339 -1.615 1.249 -1.788 H32 KPL 13 KPL H33 3H3 H 0 1 N N N -3.501 3.931 -4.001 -1.761 1.249 -0.014 H33 KPL 14 KPL H11 1H1 H 0 1 N N N -3.303 1.375 -6.190 -0.433 -2.139 -0.797 H11 KPL 15 KPL H12 2H1 H 0 1 N N N -1.934 2.006 -5.149 -1.761 -1.249 -0.014 H12 KPL 16 KPL H13 3H1 H 0 1 N N N -2.356 0.362 -4.992 -1.615 -1.249 -1.788 H13 KPL 17 KPL H41 1H4 H 0 1 N N N -5.918 1.242 -4.428 1.429 0.890 -1.898 H41 KPL 18 KPL H42 2H4 H 0 1 N N N -4.871 -0.021 -4.883 1.429 -0.890 -1.898 H42 KPL 19 KPL HO1 HO1 H 0 1 N N N -5.971 -0.519 -2.843 0.730 0.000 -3.891 HO1 KPL 20 # # 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 KPL O2 C5 DOUB N N 1 KPL C5 C6 SING N N 2 KPL C5 C2 SING N N 3 KPL C6 O4 DOUB N N 4 KPL C6 O3 SING N N 5 KPL O3 HO3 SING N N 6 KPL C2 C3 SING N N 7 KPL C2 C1 SING N N 8 KPL C2 C4 SING N N 9 KPL C3 H31 SING N N 10 KPL C3 H32 SING N N 11 KPL C3 H33 SING N N 12 KPL C1 H11 SING N N 13 KPL C1 H12 SING N N 14 KPL C1 H13 SING N N 15 KPL C4 O1 SING N N 16 KPL C4 H41 SING N N 17 KPL C4 H42 SING N N 18 KPL O1 HO1 SING N N 19 # # 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 KPL SMILES ACDLabs 10.04 "O=C(O)C(=O)C(C)(C)CO" KPL SMILES_CANONICAL CACTVS 3.341 "CC(C)(CO)C(=O)C(O)=O" KPL SMILES CACTVS 3.341 "CC(C)(CO)C(=O)C(O)=O" KPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)C(=O)C(=O)O" KPL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)C(=O)C(=O)O" KPL InChI InChI 1.03 "InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)" KPL InChIKey InChI 1.03 PKVVTUWHANFMQC-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 KPL "SYSTEMATIC NAME" ACDLabs 10.04 "4-hydroxy-3,3-dimethyl-2-oxobutanoic acid" KPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-3,3-dimethyl-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 KPL "Create component" 2002-07-15 RCSB KPL "Modify descriptor" 2011-06-04 RCSB KPL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KPL _pdbx_chem_comp_synonyms.name 2-DEHYDROPANTOATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##