data_SHU # _chem_comp.id SHU _chem_comp.name "4,6-DIOXOHEPTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SUCCINYLACETONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-09 _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 158.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SHU _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 1H7R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 SHU C4 C4 C 0 1 N N N 19.622 24.700 15.940 -0.010 0.000 0.639 C4 SHU 1 SHU C5 C5 C 0 1 N N N 19.678 25.142 17.388 -0.912 0.000 1.846 C5 SHU 2 SHU C6 C6 C 0 1 N N N 19.128 24.075 18.328 -0.075 0.000 3.099 C6 SHU 3 SHU O6 O6 O 0 1 N N N 18.491 24.326 19.367 1.129 0.000 3.020 O6 SHU 4 SHU C7 C7 C 0 1 N N N 19.387 22.619 17.952 -0.742 0.000 4.451 C7 SHU 5 SHU C3 C3 C 0 1 N N N 19.973 25.737 14.880 -0.603 0.000 -0.745 C3 SHU 6 SHU C2 C2 C 0 1 N N N 21.470 25.969 14.830 0.521 0.000 -1.782 C2 SHU 7 SHU C1 C1 C 0 1 N N N 21.864 26.956 13.751 -0.072 0.000 -3.167 C1 SHU 8 SHU O1 O1 O 0 1 N N N 21.051 27.836 13.404 -1.272 0.000 -3.310 O1 SHU 9 SHU OH1 OH1 O 0 1 N N N 23.005 26.854 13.249 0.731 0.000 -4.242 OH1 SHU 10 SHU O4L O4L O 0 1 N Y N 19.335 23.482 15.614 1.189 0.000 0.782 O4L SHU 11 SHU HC51 1HC5 H 0 0 N N N 19.160 26.118 17.535 -1.541 -0.890 1.829 HC51 SHU 12 SHU HC52 2HC5 H 0 0 N N N 20.710 25.447 17.680 -1.541 0.890 1.829 HC52 SHU 13 SHU HC1 1HC H 0 1 N N N 18.985 21.839 18.639 0.018 0.000 5.231 HC1 SHU 14 SHU HC2 2HC H 0 1 N N N 20.482 22.461 17.810 -1.364 0.890 4.549 HC2 SHU 15 SHU HC3 3HC H 0 1 N N N 19.015 22.431 16.918 -1.364 -0.890 4.549 HC3 SHU 16 SHU HC31 1HC3 H 0 0 N N N 19.413 26.689 15.032 -1.219 -0.890 -0.876 HC31 SHU 17 SHU HC32 2HC3 H 0 0 N N N 19.565 25.460 13.880 -1.219 0.890 -0.876 HC32 SHU 18 SHU HC21 1HC2 H 0 0 N N N 22.023 25.007 14.717 1.136 0.890 -1.651 HC21 SHU 19 SHU HC22 2HC2 H 0 0 N N N 21.862 26.283 15.825 1.136 -0.890 -1.651 HC22 SHU 20 SHU HH1 HH1 H 0 1 N N N 23.252 27.473 12.572 0.350 0.000 -5.131 HH1 SHU 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 SHU C4 C5 SING N N 1 SHU C4 C3 SING N N 2 SHU C4 O4L DOUB N N 3 SHU C5 C6 SING N N 4 SHU C5 HC51 SING N N 5 SHU C5 HC52 SING N N 6 SHU C6 O6 DOUB N N 7 SHU C6 C7 SING N N 8 SHU C7 HC1 SING N N 9 SHU C7 HC2 SING N N 10 SHU C7 HC3 SING N N 11 SHU C3 C2 SING N N 12 SHU C3 HC31 SING N N 13 SHU C3 HC32 SING N N 14 SHU C2 C1 SING N N 15 SHU C2 HC21 SING N N 16 SHU C2 HC22 SING N N 17 SHU C1 O1 DOUB N N 18 SHU C1 OH1 SING N N 19 SHU OH1 HH1 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 SHU SMILES ACDLabs 10.04 "O=C(CC(=O)C)CCC(=O)O" SHU SMILES_CANONICAL CACTVS 3.341 "CC(=O)CC(=O)CCC(O)=O" SHU SMILES CACTVS 3.341 "CC(=O)CC(=O)CCC(O)=O" SHU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CC(=O)CCC(=O)O" SHU SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CC(=O)CCC(=O)O" SHU InChI InChI 1.03 "InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)" SHU InChIKey InChI 1.03 WYEPBHZLDUPIOD-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 SHU "SYSTEMATIC NAME" ACDLabs 10.04 "4,6-dioxoheptanoic acid" SHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4,6-dioxoheptanoic 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 SHU "Create component" 2001-07-09 EBI SHU "Modify descriptor" 2011-06-04 RCSB SHU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SHU _pdbx_chem_comp_synonyms.name SUCCINYLACETONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##