data_FIX # _chem_comp.id FIX _chem_comp.name "D-fructuronic acid" _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H8 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms D-Fructuronate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-26 _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 192.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FIX _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 3HKA _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 FIX O1A O1A O 0 1 N N N 17.439 38.930 11.739 -2.890 -1.110 -1.099 O1A FIX 1 FIX C1 C1 C 0 1 N N N 17.952 37.984 11.093 -2.714 -0.391 0.021 C1 FIX 2 FIX O1B O1B O 0 1 N N N 18.360 38.044 9.919 -3.463 -0.538 0.957 O1B FIX 3 FIX C2 C2 C 0 1 N N S 18.094 36.627 11.811 -1.582 0.600 0.109 C2 FIX 4 FIX O2 O2 O 0 1 N N N 18.055 36.837 13.227 -1.673 1.318 1.341 O2 FIX 5 FIX C3 C3 C 0 1 N N S 16.970 35.661 11.358 -0.247 -0.144 0.049 C3 FIX 6 FIX O3 O3 O 0 1 N N N 17.040 35.512 9.924 -0.156 -0.862 -1.183 O3 FIX 7 FIX C4 C4 C 0 1 N N S 17.013 34.221 11.952 0.902 0.862 0.139 C4 FIX 8 FIX O4 O4 O 0 1 N N N 16.128 33.351 11.222 0.753 1.848 -0.884 O4 FIX 9 FIX C5 C5 C 0 1 N N N 16.617 34.169 13.455 2.215 0.143 -0.043 C5 FIX 10 FIX O5 O5 O 0 1 N N N 15.749 34.921 13.912 2.818 0.242 -1.084 O5 FIX 11 FIX C6 C6 C 0 1 N N N 17.302 33.177 14.386 2.767 -0.686 1.060 C6 FIX 12 FIX O6 O6 O 0 1 N N N 18.727 33.292 14.386 3.818 -1.262 0.915 O6 FIX 13 FIX HO1A HO1A H 0 0 N N N 17.408 39.707 11.193 -3.630 -1.733 -1.109 HO1A FIX 14 FIX H2 H2 H 0 1 N N N 19.058 36.167 11.548 -1.646 1.299 -0.724 H2 FIX 15 FIX HO2 HO2 H 0 1 N N N 18.046 35.998 13.672 -1.623 0.757 2.128 HO2 FIX 16 FIX H3 H3 H 0 1 N N N 16.045 36.127 11.727 -0.183 -0.844 0.883 H3 FIX 17 FIX HO3 HO3 H 0 1 N N N 17.055 36.370 9.516 -0.206 -0.302 -1.969 HO3 FIX 18 FIX H4 H4 H 0 1 N N N 18.057 33.888 11.861 0.886 1.346 1.115 H4 FIX 19 FIX HO4 HO4 H 0 1 N N N 15.363 33.159 11.752 0.759 1.487 -1.782 HO4 FIX 20 FIX H6 H6 H 0 1 N N N 16.765 32.458 14.987 2.227 -0.774 1.992 H6 FIX 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 FIX O1A HO1A SING N N 1 FIX C1 O1A SING N N 2 FIX C1 C2 SING N N 3 FIX O1B C1 DOUB N N 4 FIX C2 O2 SING N N 5 FIX C2 H2 SING N N 6 FIX O2 HO2 SING N N 7 FIX C3 C2 SING N N 8 FIX C3 C4 SING N N 9 FIX C3 H3 SING N N 10 FIX O3 C3 SING N N 11 FIX O3 HO3 SING N N 12 FIX C4 C5 SING N N 13 FIX C4 H4 SING N N 14 FIX O4 C4 SING N N 15 FIX O4 HO4 SING N N 16 FIX C5 O5 DOUB N N 17 FIX C5 C6 SING N N 18 FIX C6 O6 DOUB N N 19 FIX C6 H6 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 FIX SMILES ACDLabs 10.04 "O=C(O)C(O)C(O)C(O)C(=O)C=O" FIX SMILES_CANONICAL CACTVS 3.341 "O[C@H]([C@H](O)C(O)=O)[C@H](O)C(=O)C=O" FIX SMILES CACTVS 3.341 "O[CH]([CH](O)C(O)=O)[CH](O)C(=O)C=O" FIX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(=O)C(=O)[C@H]([C@@H]([C@@H](C(=O)O)O)O)O" FIX SMILES "OpenEye OEToolkits" 1.5.0 "C(=O)C(=O)C(C(C(C(=O)O)O)O)O" FIX InChI InChI 1.03 "InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1,3-5,9-11H,(H,12,13)/t3-,4+,5+/m1/s1" FIX InChIKey InChI 1.03 VLFFNIKCNGLGIG-WISUUJSJSA-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 FIX "SYSTEMATIC NAME" ACDLabs 10.04 "D-fructosuronic acid" FIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S)-2,3,4-trihydroxy-5,6-dioxo-hexanoic 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 FIX "Create component" 2009-05-26 RCSB FIX "Modify descriptor" 2011-06-04 RCSB FIX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FIX _pdbx_chem_comp_synonyms.name D-Fructuronate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##