data_K5B # _chem_comp.id K5B _chem_comp.name "4,7-anhydro-3-deoxy-D-gluco-oct-2-ulosonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-07 _chem_comp.pdbx_modified_date 2020-07-17 _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 220.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5B _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 5OXR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K5B _pdbx_chem_comp_synonyms.name "4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 K5B O1A "O1'" O 0 1 N N N 30.899 19.864 -22.533 3.918 -0.844 0.834 O1A K5B 1 K5B C1 C1 C 0 1 N N N 31.190 18.647 -22.643 3.579 0.088 0.137 C1 K5B 2 K5B O1B O1 O 0 1 N N N 32.073 18.088 -21.942 4.477 1.026 -0.215 O1B K5B 3 K5B C2 C2 C 0 1 N N N 30.491 17.871 -23.665 2.169 0.193 -0.335 C2 K5B 4 K5B O2 O2 O 0 1 N N N 29.589 17.080 -23.383 1.831 1.122 -1.029 O2 K5B 5 K5B C3 C3 C 0 1 N N N 30.954 18.112 -25.079 1.164 -0.861 0.054 C3 K5B 6 K5B C4 C4 C 0 1 N N S 30.189 17.266 -26.110 -0.197 -0.519 -0.557 C4 K5B 7 K5B O7 O7 O 0 1 N N N 31.179 16.968 -27.085 -0.738 0.670 0.058 O7 K5B 8 K5B C7 C7 C 0 1 N N R 30.597 16.807 -28.375 -2.158 0.619 -0.201 C7 K5B 9 K5B C8 C8 C 0 1 N N N 31.358 17.820 -29.208 -2.912 1.504 0.794 C8 K5B 10 K5B O8 O8 O 0 1 N N N 30.832 17.863 -30.532 -2.632 2.878 0.517 O8 K5B 11 K5B C6 C6 C 0 1 N N S 29.104 17.120 -28.209 -2.543 -0.863 -0.001 C6 K5B 12 K5B O6 O6 O 0 1 N N N 28.349 15.928 -28.013 -3.531 -1.258 -0.955 O6 K5B 13 K5B C5 C5 C 0 1 N N S 29.079 17.947 -26.930 -1.222 -1.631 -0.242 C5 K5B 14 K5B O5 O5 O 0 1 N N N 29.400 19.310 -27.220 -0.837 -2.347 0.933 O5 K5B 15 K5B HO1B H1 H 0 0 N N N 32.456 18.723 -21.348 5.380 0.914 0.111 HO1B K5B 16 K5B H32 H2 H 0 1 N N N 32.024 17.864 -25.145 1.494 -1.832 -0.315 H32 K5B 17 K5B H31 H3 H 0 1 N N N 30.808 19.175 -25.320 1.077 -0.896 1.140 H31 K5B 18 K5B H4 H4 H 0 1 N N N 29.799 16.354 -25.634 -0.104 -0.381 -1.634 H4 K5B 19 K5B H7 H5 H 0 1 N N N 30.737 15.790 -28.771 -2.370 0.932 -1.224 H7 K5B 20 K5B H82 H6 H 0 1 N N N 32.419 17.534 -29.248 -3.983 1.326 0.701 H82 K5B 21 K5B H81 H7 H 0 1 N N N 31.263 18.814 -28.747 -2.591 1.266 1.808 H81 K5B 22 K5B HO8 H8 H 0 1 N N N 31.315 18.500 -31.045 -3.077 3.498 1.110 HO8 K5B 23 K5B H6 H9 H 0 1 N N N 28.736 17.710 -29.061 -2.905 -1.030 1.013 H6 K5B 24 K5B HO6 H10 H 0 1 N N N 27.430 16.147 -27.913 -4.360 -0.765 -0.889 HO6 K5B 25 K5B H5 H11 H 0 1 N N N 28.109 17.849 -26.422 -1.324 -2.310 -1.089 H5 K5B 26 K5B HO5 H12 H 0 1 N N N 29.382 19.818 -26.417 -1.476 -3.017 1.212 HO5 K5B 27 # # 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 K5B O8 C8 SING N N 1 K5B C8 C7 SING N N 2 K5B C7 C6 SING N N 3 K5B C7 O7 SING N N 4 K5B C6 O6 SING N N 5 K5B C6 C5 SING N N 6 K5B O5 C5 SING N N 7 K5B O7 C4 SING N N 8 K5B C5 C4 SING N N 9 K5B C4 C3 SING N N 10 K5B C3 C2 SING N N 11 K5B C2 O2 DOUB N N 12 K5B C2 C1 SING N N 13 K5B C1 O1A DOUB N N 14 K5B C1 O1B SING N N 15 K5B O1B HO1B SING N N 16 K5B C3 H32 SING N N 17 K5B C3 H31 SING N N 18 K5B C4 H4 SING N N 19 K5B C7 H7 SING N N 20 K5B C8 H82 SING N N 21 K5B C8 H81 SING N N 22 K5B O8 HO8 SING N N 23 K5B C6 H6 SING N N 24 K5B O6 HO6 SING N N 25 K5B C5 H5 SING N N 26 K5B O5 HO5 SING N N 27 # # 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 K5B InChI InChI 1.03 "InChI=1S/C8H12O7/c9-2-5-7(12)6(11)4(15-5)1-3(10)8(13)14/h4-7,9,11-12H,1-2H2,(H,13,14)/t4-,5+,6+,7+/m0/s1" K5B InChIKey InChI 1.03 HVHHMEMCULPBED-BDVNFPICSA-N K5B SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](CC(=O)C(O)=O)[C@@H](O)[C@@H]1O" K5B SMILES CACTVS 3.385 "OC[CH]1O[CH](CC(=O)C(O)=O)[CH](O)[CH]1O" K5B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)C(=O)C(=O)O" K5B SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(O1)CO)O)O)C(=O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id K5B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-propanoic acid" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support K5B "CARBOHYDRATE ISOMER" D PDB ? K5B "CARBOHYDRATE RING" furanose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K5B "Create component" 2017-09-07 EBI K5B "Initial release" 2018-06-20 RCSB K5B "Other modification" 2020-07-03 RCSB K5B "Modify name" 2020-07-17 RCSB K5B "Modify synonyms" 2020-07-17 RCSB K5B "Modify internal type" 2020-07-17 RCSB K5B "Modify linking type" 2020-07-17 RCSB K5B "Modify atom id" 2020-07-17 RCSB K5B "Modify component atom id" 2020-07-17 RCSB ##