data_69O # _chem_comp.id 69O _chem_comp.name "2-oxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-Ketopentanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 116.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69O _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 5I93 _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 69O C01 C1 C 0 1 N N N 18.146 87.683 135.619 3.489 -0.479 0.000 C01 69O 1 69O C02 C2 C 0 1 N N N 18.528 86.240 135.835 2.230 0.391 -0.000 C02 69O 2 69O C03 C3 C 0 1 N N N 17.356 85.291 135.788 0.990 -0.506 0.000 C03 69O 3 69O C04 C4 C 0 1 N N N 17.517 84.323 134.635 -0.249 0.352 -0.000 C04 69O 4 69O O05 O1 O 0 1 N N N 17.171 84.686 133.525 -0.151 1.555 -0.000 O05 69O 5 69O C06 C5 C 0 1 N N N 18.112 82.935 134.853 -1.596 -0.286 0.000 C06 69O 6 69O O07 O2 O 0 1 N N N 18.024 82.039 133.964 -1.695 -1.495 0.000 O07 69O 7 69O O08 O3 O 0 1 N N N 18.698 82.666 135.935 -2.703 0.479 -0.000 O08 69O 8 69O H013 H1 H 0 0 N N N 19.047 88.312 135.667 4.372 0.160 -0.000 H013 69O 9 69O H012 H2 H 0 0 N N N 17.674 87.793 134.632 3.496 -1.108 0.890 H012 69O 10 69O H011 H3 H 0 0 N N N 17.439 87.996 136.401 3.496 -1.108 -0.890 H011 69O 11 69O H022 H4 H 0 0 N N N 19.243 85.949 135.052 2.224 1.020 0.890 H022 69O 12 69O H021 H5 H 0 0 N N N 19.008 86.151 136.821 2.224 1.020 -0.890 H021 69O 13 69O H031 H6 H 0 0 N N N 16.428 85.866 135.654 0.997 -1.135 -0.890 H031 69O 14 69O H032 H7 H 0 0 N N N 17.306 84.728 136.732 0.997 -1.135 0.890 H032 69O 15 69O H1 H8 H 0 1 N N N 19.005 81.767 135.914 -3.554 0.020 0.000 H1 69O 16 # # 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 69O O05 C04 DOUB N N 1 69O O07 C06 DOUB N N 2 69O C04 C06 SING N N 3 69O C04 C03 SING N N 4 69O C06 O08 SING N N 5 69O C01 C02 SING N N 6 69O C03 C02 SING N N 7 69O C01 H013 SING N N 8 69O C01 H012 SING N N 9 69O C01 H011 SING N N 10 69O C02 H022 SING N N 11 69O C02 H021 SING N N 12 69O C03 H031 SING N N 13 69O C03 H032 SING N N 14 69O O08 H1 SING N N 15 # # 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 69O SMILES ACDLabs 12.01 "CCCC(C(O)=O)=O" 69O InChI InChI 1.03 "InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)" 69O InChIKey InChI 1.03 KDVFRMMRZOCFLS-UHFFFAOYSA-N 69O SMILES_CANONICAL CACTVS 3.385 "CCCC(=O)C(O)=O" 69O SMILES CACTVS 3.385 "CCCC(=O)C(O)=O" 69O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCC(=O)C(=O)O" 69O SMILES "OpenEye OEToolkits" 2.0.4 "CCCC(=O)C(=O)O" # # 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 69O "SYSTEMATIC NAME" ACDLabs 12.01 "2-oxopentanoic acid" 69O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-oxidanylidenepentanoic 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 69O "Create component" 2016-02-22 RCSB 69O "Modify synonyms" 2016-02-22 RCSB 69O "Initial release" 2016-03-09 RCSB 69O "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 69O _pdbx_chem_comp_synonyms.name "2-Ketopentanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##