data_6JN # _chem_comp.id 6JN _chem_comp.name "3-oxopentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-15 _chem_comp.pdbx_modified_date 2018-11-09 _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 146.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JN _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 5JC5 _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 6JN CAA C1 C 0 1 N N N -3.444 37.809 31.869 -1.305 -1.028 0.001 CAA 6JN 1 6JN CAB C2 C 0 1 N N N -3.650 38.968 32.838 -2.451 -0.049 0.000 CAB 6JN 2 6JN CAC C3 C 0 1 N N N -4.446 37.809 30.712 0.000 -0.275 0.000 CAC 6JN 3 6JN CAD C4 C 0 1 N N N -4.317 38.827 29.578 1.305 -1.028 0.001 CAD 6JN 4 6JN CAE C5 C 0 1 N N N -5.097 40.101 29.907 2.451 -0.049 0.000 CAE 6JN 5 6JN OAF O1 O 0 1 N N N -6.175 40.031 30.549 3.716 -0.496 0.000 OAF 6JN 6 6JN OAG O2 O 0 1 N N N -4.671 41.223 29.530 2.230 1.139 -0.001 OAG 6JN 7 6JN OAH O3 O 0 1 N N N -5.316 37.003 30.682 -0.000 0.933 -0.001 OAH 6JN 8 6JN OAI O4 O 0 1 N N N -2.731 39.299 33.631 -3.716 -0.496 0.000 OAI 6JN 9 6JN OAJ O5 O 0 1 N N N -4.735 39.590 32.851 -2.230 1.139 -0.001 OAJ 6JN 10 6JN H1 H1 H 0 1 N N N -3.550 36.865 32.424 -1.363 -1.654 0.891 H1 6JN 11 6JN H2 H2 H 0 1 N N N -2.428 37.877 31.452 -1.363 -1.656 -0.889 H2 6JN 12 6JN H3 H3 H 0 1 N N N -4.715 38.388 28.651 1.363 -1.654 0.891 H3 6JN 13 6JN H4 H4 H 0 1 N N N -3.256 39.079 29.437 1.363 -1.656 -0.889 H4 6JN 14 6JN H5 H5 H 0 1 N N N -6.534 40.903 30.662 4.417 0.170 -0.000 H5 6JN 15 6JN H6 H6 H 0 1 N N N -3.020 40.030 34.164 -4.417 0.170 -0.000 H6 6JN 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 6JN OAG CAE DOUB N N 1 6JN CAD CAE SING N N 2 6JN CAD CAC SING N N 3 6JN CAE OAF SING N N 4 6JN OAH CAC DOUB N N 5 6JN CAC CAA SING N N 6 6JN CAA CAB SING N N 7 6JN CAB OAJ DOUB N N 8 6JN CAB OAI SING N N 9 6JN CAA H1 SING N N 10 6JN CAA H2 SING N N 11 6JN CAD H3 SING N N 12 6JN CAD H4 SING N N 13 6JN OAF H5 SING N N 14 6JN OAI H6 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 6JN SMILES ACDLabs 12.01 "C(C(=O)O)C(CC(O)=O)=O" 6JN InChI InChI 1.03 "InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)" 6JN InChIKey InChI 1.03 OXTNCQMOKLOUAM-UHFFFAOYSA-N 6JN SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC(=O)CC(O)=O" 6JN SMILES CACTVS 3.385 "OC(=O)CC(=O)CC(O)=O" 6JN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(C(=O)CC(=O)O)C(=O)O" 6JN SMILES "OpenEye OEToolkits" 2.0.4 "C(C(=O)CC(=O)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 6JN "SYSTEMATIC NAME" ACDLabs 12.01 "3-oxopentanedioic acid" 6JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-oxidanylidenepentanedioic 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 6JN "Create component" 2016-04-15 RCSB 6JN "Initial release" 2018-11-14 RCSB #