data_KPA # _chem_comp.id KPA _chem_comp.name "2-OXO-5-PHOSPHONOPENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-24 _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 196.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPA _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 1VB3 _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 KPA OA OA O 0 1 N N N -1.315 50.668 18.149 2.164 -1.462 0.070 OA KPA 1 KPA CA CA C 0 1 N N N -1.407 49.397 18.143 2.380 -0.275 0.017 CA KPA 2 KPA C C C 0 1 N N N -2.453 48.818 19.140 3.784 0.227 -0.014 C KPA 3 KPA O O O 0 1 N N N -2.590 47.591 19.170 4.810 -0.644 0.019 O KPA 4 KPA OXT OXT O 0 1 N N N -3.100 49.562 19.870 4.001 1.418 -0.067 OXT KPA 5 KPA CB CB C 0 1 N N N -0.558 48.710 17.239 1.231 0.700 -0.019 CB KPA 6 KPA CG CG C 0 1 N N N -0.652 47.442 16.342 -0.091 -0.069 0.022 CG KPA 7 KPA CP CP C 0 1 N N N -2.098 47.086 15.978 -1.258 0.920 -0.015 CP KPA 8 KPA P P P 0 1 N N N -2.640 47.586 14.320 -2.833 0.004 0.035 P KPA 9 KPA O1 O1 O 0 1 N N N -2.271 49.032 14.062 -2.850 -0.885 1.218 O1 KPA 10 KPA O2 O2 O 0 1 N N N -1.933 46.659 13.360 -4.057 1.046 0.128 O2 KPA 11 KPA O3 O3 O 0 1 N N N -4.115 47.501 14.272 -2.982 -0.880 -1.303 O3 KPA 12 KPA HO HO H 0 1 N N N -3.228 47.237 19.778 5.720 -0.319 -0.001 HO KPA 13 KPA HB1 1HB H 0 1 N N N -0.266 49.506 16.515 1.292 1.365 0.842 HB1 KPA 14 KPA HB2 2HB H 0 1 N N N 0.353 48.516 17.850 1.281 1.287 -0.936 HB2 KPA 15 KPA HG1 1HG H 0 1 N N N -0.023 47.550 15.427 -0.152 -0.734 -0.839 HG1 KPA 16 KPA HG2 2HG H 0 1 N N N -0.132 46.576 16.815 -0.141 -0.656 0.939 HG2 KPA 17 KPA HP1 1HP H 0 1 N N N -2.267 45.993 16.119 -1.197 1.585 0.847 HP1 KPA 18 KPA HP2 2HP H 0 1 N N N -2.795 47.496 16.745 -1.207 1.507 -0.932 HP2 KPA 19 KPA HO2 HO2 H 0 1 N N N -2.216 46.920 12.492 -4.869 0.521 0.152 HO2 KPA 20 KPA HO3 HO3 H 0 1 N N N -4.398 47.762 13.404 -2.966 -0.264 -2.048 HO3 KPA 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 KPA OA CA DOUB N N 1 KPA CA C SING N N 2 KPA CA CB SING N N 3 KPA C O SING N N 4 KPA C OXT DOUB N N 5 KPA O HO SING N N 6 KPA CB CG SING N N 7 KPA CB HB1 SING N N 8 KPA CB HB2 SING N N 9 KPA CG CP SING N N 10 KPA CG HG1 SING N N 11 KPA CG HG2 SING N N 12 KPA CP P SING N N 13 KPA CP HP1 SING N N 14 KPA CP HP2 SING N N 15 KPA P O1 DOUB N N 16 KPA P O2 SING N N 17 KPA P O3 SING N N 18 KPA O2 HO2 SING N N 19 KPA O3 HO3 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 KPA SMILES ACDLabs 10.04 "O=C(C(=O)O)CCCP(=O)(O)O" KPA SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)CCC[P](O)(O)=O" KPA SMILES CACTVS 3.341 "OC(=O)C(=O)CCC[P](O)(O)=O" KPA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)C(=O)O)CP(=O)(O)O" KPA SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)C(=O)O)CP(=O)(O)O" KPA InChI InChI 1.03 "InChI=1S/C5H9O6P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-3H2,(H,7,8)(H2,9,10,11)" KPA InChIKey InChI 1.03 UFXCSKVWNXIICO-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 KPA "SYSTEMATIC NAME" ACDLabs 10.04 "2-oxo-5-phosphonopentanoic acid" KPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-oxo-5-phosphono-pentanoic 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 KPA "Create component" 2004-02-24 RCSB KPA "Modify descriptor" 2011-06-04 RCSB #