data_DHD # _chem_comp.id DHD _chem_comp.name "2,4-DIOXO-PENTANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-14 _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 160.082 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHD _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 1CS1 _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 DHD C1 C1 C 0 1 N N N 82.092 1.999 -1.441 0.347 0.000 2.584 C1 DHD 1 DHD C2 C2 C 0 1 N N N 80.973 2.586 -0.711 -0.275 0.000 1.230 C2 DHD 2 DHD C3 C3 C 0 1 N N N 79.860 1.696 -0.182 0.594 0.000 0.000 C3 DHD 3 DHD C4 C4 C 0 1 N N N 78.825 2.550 0.534 -0.275 0.000 -1.230 C4 DHD 4 DHD C5 C5 C 0 1 N N N 77.651 1.923 1.134 0.347 0.000 -2.584 C5 DHD 5 DHD O11 O11 O 0 1 N N N 82.986 2.713 -1.866 1.555 0.000 2.695 O11 DHD 6 DHD O12 O12 O 0 1 N N N 82.144 0.517 -1.670 -0.429 0.000 3.683 O12 DHD 7 DHD O51 O51 O 0 1 N N N 76.821 2.609 1.709 -0.429 0.000 -3.683 O51 DHD 8 DHD O52 O52 O 0 1 N N N 77.465 0.438 1.043 1.555 0.000 -2.695 O52 DHD 9 DHD O4 O4 O 0 1 N N N 78.977 3.758 0.607 -1.478 0.000 -1.119 O4 DHD 10 DHD O2 O2 O 0 1 N N N 80.931 3.791 -0.525 -1.478 0.000 1.119 O2 DHD 11 DHD H31 1H3 H 0 1 N N N 79.406 1.067 -0.983 1.223 0.890 0.000 H31 DHD 12 DHD H32 2H3 H 0 1 N N N 80.248 0.874 0.464 1.223 -0.890 0.000 H32 DHD 13 DHD HO1 HO1 H 0 1 N N N 82.872 0.134 -2.145 -0.024 0.000 4.561 HO1 DHD 14 DHD HO5 HO5 H 0 1 N N N 76.057 2.201 2.099 -0.024 0.000 -4.561 HO5 DHD 15 # 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 DHD C1 C2 SING N N 1 DHD C1 O11 DOUB N N 2 DHD C1 O12 SING N N 3 DHD C2 C3 SING N N 4 DHD C2 O2 DOUB N N 5 DHD C3 C4 SING N N 6 DHD C3 H31 SING N N 7 DHD C3 H32 SING N N 8 DHD C4 C5 SING N N 9 DHD C4 O4 DOUB N N 10 DHD C5 O51 SING N N 11 DHD C5 O52 DOUB N N 12 DHD O12 HO1 SING N N 13 DHD O51 HO5 SING N N 14 # 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 DHD SMILES ACDLabs 10.04 "O=C(C(=O)O)CC(=O)C(=O)O" DHD SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)CC(=O)C(O)=O" DHD SMILES CACTVS 3.341 "OC(=O)C(=O)CC(=O)C(O)=O" DHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)C(=O)C(=O)O" DHD SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)C(=O)O)C(=O)C(=O)O" DHD InChI InChI 1.03 "InChI=1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)" DHD InChIKey InChI 1.03 TVKBBTQJNQDZRU-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 DHD "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-dioxopentanedioic acid" DHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,4-dioxopentanedioic 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 DHD "Create component" 1999-07-14 RCSB DHD "Modify descriptor" 2011-06-04 RCSB #