data_KDF # _chem_comp.id KDF _chem_comp.name "3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-keto-3-deoxygluconate; 3-deoxy-alpha-D-erythro-hex-2-ulosonic acid; 3-deoxy-D-erythro-hex-2-ulosonic acid; 3-deoxy-erythro-hex-2-ulosonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-04 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDF _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 2VAR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 KDF 2-keto-3-deoxygluconate PDB ? 2 KDF "3-deoxy-alpha-D-erythro-hex-2-ulosonic acid" PDB ? 3 KDF "3-deoxy-D-erythro-hex-2-ulosonic acid" PDB ? 4 KDF "3-deoxy-erythro-hex-2-ulosonic acid" PDB ? # # 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 KDF O6 O1B O 0 1 N N N -31.504 19.672 6.140 2.828 2.027 0.132 O6 KDF 1 KDF C6 C1 C 0 1 N N N -32.508 18.649 6.264 2.504 0.803 -0.530 C6 KDF 2 KDF C5 C2 C 0 1 N N R -32.021 17.727 7.425 1.391 0.087 0.237 C5 KDF 3 KDF O5 O2 O 0 1 N N N -31.861 18.484 8.670 0.162 0.843 0.175 O5 KDF 4 KDF C4 C3 C 0 1 N N S -33.011 16.641 7.823 1.027 -1.253 -0.452 C4 KDF 5 KDF O4 O3 O 0 1 N N N -32.733 15.448 7.068 1.881 -2.306 -0.001 O4 KDF 6 KDF C3 C4 C 0 1 N N N -32.711 16.419 9.341 -0.428 -1.478 0.025 C3 KDF 7 KDF O2 O5 O 0 1 N N N -30.339 17.029 9.905 -1.218 -0.065 1.840 O2 KDF 8 KDF C1 C6 C 0 1 N N N -32.109 18.181 11.014 -2.128 0.308 -0.355 C1 KDF 9 KDF O1B O6A O 0 1 N N N -32.952 19.096 10.949 -2.089 0.273 -1.696 O1B KDF 10 KDF C2 C5 C 0 1 N N R -31.700 17.517 9.708 -0.910 -0.076 0.445 C2 KDF 11 KDF O1A O6B O 0 1 N N N -31.573 17.742 12.036 -3.139 0.649 0.211 O1A KDF 12 KDF HO6 H1B H 0 1 N N N -31.283 20.005 7.002 3.528 2.535 -0.300 HO6 KDF 13 KDF H61 H1C1 H 0 1 N N N -33.488 19.089 6.499 2.166 1.017 -1.544 H61 KDF 14 KDF H62 H1C2 H 0 1 N N N -32.636 18.089 5.326 3.387 0.166 -0.568 H62 KDF 15 KDF H5 H2 H 0 1 N N N -31.091 17.297 7.025 1.687 -0.079 1.273 H5 KDF 16 KDF H4 H3 H 0 1 N N N -34.063 16.903 7.635 1.071 -1.156 -1.537 H4 KDF 17 KDF HO4 HA H 0 1 N N N -32.672 15.664 6.145 1.692 -3.165 -0.404 HO4 KDF 18 KDF H31 H4C1 H 0 1 N N N -33.628 16.510 9.942 -1.041 -1.864 -0.789 H31 KDF 19 KDF H32 H4C2 H 0 1 N N N -32.317 15.412 9.540 -0.449 -2.159 0.876 H32 KDF 20 KDF HO2 H5 H 0 1 N N N -29.915 16.923 9.062 -1.517 0.793 2.171 HO2 KDF 21 KDF HO1B H6A H 0 0 N N N -33.134 19.422 11.822 -2.894 0.528 -2.166 HO1B KDF 22 # # 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 KDF O6 C6 SING N N 1 KDF C6 C5 SING N N 2 KDF C5 O5 SING N N 3 KDF C5 C4 SING N N 4 KDF O5 C2 SING N N 5 KDF C4 O4 SING N N 6 KDF C4 C3 SING N N 7 KDF C3 C2 SING N N 8 KDF O2 C2 SING N N 9 KDF C1 O1A DOUB N N 10 KDF C1 O1B SING N N 11 KDF C1 C2 SING N N 12 KDF O6 HO6 SING N N 13 KDF C6 H61 SING N N 14 KDF C6 H62 SING N N 15 KDF C5 H5 SING N N 16 KDF C4 H4 SING N N 17 KDF O4 HO4 SING N N 18 KDF C3 H31 SING N N 19 KDF C3 H32 SING N N 20 KDF O2 HO2 SING N N 21 KDF O1B HO1B SING N N 22 # # 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 KDF SMILES ACDLabs 10.04 "O=C(O)C1(O)OC(CO)C(O)C1" KDF SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@](O)(C[C@@H]1O)C(O)=O" KDF SMILES CACTVS 3.341 "OC[CH]1O[C](O)(C[CH]1O)C(O)=O" KDF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@]1(C(=O)O)O)CO)O" KDF SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1(C(=O)O)O)CO)O" KDF InChI InChI 1.03 "InChI=1S/C6H10O6/c7-2-4-3(8)1-6(11,12-4)5(9)10/h3-4,7-8,11H,1-2H2,(H,9,10)/t3-,4+,6+/m0/s1" KDF InChIKey InChI 1.03 RCUMQJPRQWRUNN-MRKVFDINSA-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 KDF "SYSTEMATIC NAME" ACDLabs 10.04 "3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid" KDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic 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 KDF "CARBOHYDRATE ISOMER" D PDB ? KDF "CARBOHYDRATE RING" furanose PDB ? KDF "CARBOHYDRATE ANOMER" alpha PDB ? KDF "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 KDF "Create component" 2007-09-04 RCSB KDF "Modify descriptor" 2011-06-04 RCSB KDF "Other modification" 2020-07-03 RCSB KDF "Modify synonyms" 2020-07-17 RCSB KDF "Modify internal type" 2020-07-17 RCSB KDF "Modify linking type" 2020-07-17 RCSB KDF "Modify atom id" 2020-07-17 RCSB KDF "Modify component atom id" 2020-07-17 RCSB ##