data_KDG # _chem_comp.id KDG _chem_comp.name 2-KETO-3-DEOXYGLUCONATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-12 _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 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDG _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 1V1A _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 KDG O1B O1B O 0 1 N N N 28.286 42.767 26.389 -0.207 -0.189 4.483 O1B KDG 1 KDG C1 C1 C 0 1 N N N 28.664 41.959 27.506 0.503 0.129 3.285 C1 KDG 2 KDG C2 C2 C 0 1 N N R 27.525 41.982 28.494 -0.369 -0.199 2.072 C2 KDG 3 KDG O2 O2 O 0 1 N N N 26.455 41.275 27.931 -1.573 0.567 2.129 O2 KDG 4 KDG C3 C3 C 0 1 N N S 27.912 41.383 29.871 0.392 0.142 0.789 C3 KDG 5 KDG O3 O3 O 0 1 N N N 29.077 42.019 30.410 1.596 -0.625 0.732 O3 KDG 6 KDG C4 C4 C 0 1 N N N 26.765 41.527 30.878 -0.480 -0.186 -0.423 C4 KDG 7 KDG O5 O5 O 0 1 N N N 26.122 43.821 30.472 1.386 0.604 -1.623 O5 KDG 8 KDG C5 C5 C 0 1 N N N 25.758 42.645 30.564 0.269 0.149 -1.687 C5 KDG 9 KDG C6 C6 C 0 1 N N N 24.289 42.293 30.342 -0.367 -0.080 -3.015 C6 KDG 10 KDG O6A O6A O 0 1 N N N 23.989 41.273 29.691 0.302 0.220 -4.143 O6A KDG 11 KDG O6B O6B O 0 1 N N N 23.428 43.050 30.827 -1.488 -0.537 -3.079 O6B KDG 12 KDG H1B H1B H 0 1 N N N 29.004 42.752 25.767 0.375 0.032 5.222 H1B KDG 13 KDG H1C1 1H1C H 0 0 N N N 28.962 40.926 27.212 0.748 1.191 3.280 H1C1 KDG 14 KDG H1C2 2H1C H 0 0 N N N 29.635 42.270 27.957 1.421 -0.455 3.241 H1C2 KDG 15 KDG H2 H2 H 0 1 N N N 27.209 43.041 28.645 -0.614 -1.261 2.077 H2 KDG 16 KDG HA HA H 0 1 N N N 25.737 41.290 28.553 -1.312 1.499 2.122 HA KDG 17 KDG H3 H3 H 0 1 N N N 28.131 40.298 29.736 0.637 1.204 0.784 H3 KDG 18 KDG HB HB H 0 1 N N N 29.314 41.652 31.254 1.335 -1.556 0.739 HB KDG 19 KDG H4C1 1H4C H 0 0 N N N 27.172 41.655 31.908 -0.725 -1.248 -0.418 H4C1 KDG 20 KDG H4C2 2H4C H 0 0 N N N 26.234 40.554 30.997 -1.398 0.398 -0.380 H4C2 KDG 21 KDG H6A H6A H 0 1 N N N 23.075 41.054 29.552 -0.110 0.071 -5.005 H6A KDG 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 KDG O1B C1 SING N N 1 KDG O1B H1B SING N N 2 KDG C1 C2 SING N N 3 KDG C1 H1C1 SING N N 4 KDG C1 H1C2 SING N N 5 KDG C2 O2 SING N N 6 KDG C2 C3 SING N N 7 KDG C2 H2 SING N N 8 KDG O2 HA SING N N 9 KDG C3 O3 SING N N 10 KDG C3 C4 SING N N 11 KDG C3 H3 SING N N 12 KDG O3 HB SING N N 13 KDG C4 C5 SING N N 14 KDG C4 H4C1 SING N N 15 KDG C4 H4C2 SING N N 16 KDG O5 C5 DOUB N N 17 KDG C5 C6 SING N N 18 KDG C6 O6A SING N N 19 KDG C6 O6B DOUB N N 20 KDG O6A H6A SING N N 21 # 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 KDG SMILES ACDLabs 10.04 "O=C(C(=O)O)CC(O)C(O)CO" KDG SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" KDG SMILES CACTVS 3.341 "OC[CH](O)[CH](O)CC(=O)C(O)=O" KDG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O" KDG SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(CO)O)O)C(=O)C(=O)O" KDG InChI InChI 1.03 "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1" KDG InChIKey InChI 1.03 WPAMZTWLKIDIOP-WVZVXSGGSA-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 KDG "SYSTEMATIC NAME" ACDLabs 10.04 "3-deoxy-D-erythro-hex-2-ulosonic acid" KDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R)-4,5,6-trihydroxy-2-oxo-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 KDG "Create component" 2004-04-12 EBI KDG "Modify descriptor" 2011-06-04 RCSB #