data_QDK # _chem_comp.id QDK _chem_comp.name L-ribulose _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-25 _chem_comp.pdbx_modified_date 2020-06-24 _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 150.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDK _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 3QDK _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 QDK C1 C1 C 0 1 N N N 48.156 39.345 40.573 -2.009 -0.880 -0.440 C1 QDK 1 QDK O1 O1 O 0 1 N N N 48.563 37.912 40.452 -3.304 -0.930 0.163 O1 QDK 2 QDK C2 C2 C 0 1 N N N 47.702 39.861 39.207 -1.311 0.390 -0.025 C2 QDK 3 QDK O2 O2 O 0 1 N N N 47.121 39.063 38.455 -1.865 1.171 0.711 O2 QDK 4 QDK C3 C3 C 0 1 N N S 48.049 41.317 38.715 0.079 0.684 -0.528 C3 QDK 5 QDK O3 O3 O 0 1 N N N 47.117 41.714 37.684 0.387 2.061 -0.299 O3 QDK 6 QDK C4 C4 C 0 1 N N S 47.993 42.389 39.868 1.087 -0.194 0.215 C4 QDK 7 QDK O4 O4 O 0 1 N N N 48.388 43.701 39.355 0.780 -1.571 -0.014 O4 QDK 8 QDK C5 C5 C 0 1 N N N 46.596 42.565 40.419 2.498 0.105 -0.296 C5 QDK 9 QDK O5 O5 O 0 1 N N N 46.688 43.530 41.495 3.450 -0.629 0.477 O5 QDK 10 QDK H11 H1 H 0 1 N N N 47.328 39.432 41.292 -1.423 -1.739 -0.114 H1 QDK 11 QDK H12 H1A H 0 1 N N N 49.011 39.941 40.925 -2.112 -0.900 -1.525 H1A QDK 12 QDK HO1 HO1 H 0 1 N N N 48.242 37.559 39.631 -3.811 -1.722 -0.061 HO1 QDK 13 QDK H3 H3 H 0 1 N N N 49.081 41.281 38.336 0.131 0.474 -1.596 H3 QDK 14 QDK HO3 HO3 H 0 1 N N N 46.612 40.959 37.406 0.360 2.320 0.632 HO3 QDK 15 QDK H4 H4 H 0 1 N N N 48.670 42.025 40.654 1.036 0.017 1.283 H4 QDK 16 QDK HO4 HO4 H 0 1 N N N 48.351 44.340 40.057 0.807 -1.830 -0.946 HO4 QDK 17 QDK H51 H5 H 0 1 N N N 45.918 42.931 39.634 2.576 -0.189 -1.343 H5 QDK 18 QDK H52 H5A H 0 1 N N N 46.210 41.607 40.796 2.700 1.172 -0.203 H5A QDK 19 QDK HO5 HO5 H 0 1 N N N 45.826 43.670 41.870 4.368 -0.487 0.207 HO5 QDK 20 # # 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 QDK C1 O1 SING N N 1 QDK C1 C2 SING N N 2 QDK C2 O2 DOUB N N 3 QDK C2 C3 SING N N 4 QDK C3 O3 SING N N 5 QDK C3 C4 SING N N 6 QDK C4 O4 SING N N 7 QDK C4 C5 SING N N 8 QDK C5 O5 SING N N 9 QDK C1 H11 SING N N 10 QDK C1 H12 SING N N 11 QDK O1 HO1 SING N N 12 QDK C3 H3 SING N N 13 QDK O3 HO3 SING N N 14 QDK C4 H4 SING N N 15 QDK O4 HO4 SING N N 16 QDK C5 H51 SING N N 17 QDK C5 H52 SING N N 18 QDK O5 HO5 SING N N 19 # # 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 QDK SMILES ACDLabs 12.01 "O=C(CO)C(O)C(O)CO" QDK SMILES_CANONICAL CACTVS 3.370 "OC[C@H](O)[C@H](O)C(=O)CO" QDK SMILES CACTVS 3.370 "OC[CH](O)[CH](O)C(=O)CO" QDK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]([C@@H](C(=O)CO)O)O)O" QDK SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(C(=O)CO)O)O)O" QDK InChI InChI 1.03 "InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1" QDK InChIKey InChI 1.03 ZAQJHHRNXZUBTE-UCORVYFPSA-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 QDK "SYSTEMATIC NAME" ACDLabs 12.01 L-ribulose QDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,4S)-1,3,4,5-tetrahydroxypentan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QDK "Create component" 2011-01-25 RCSB QDK "Modify descriptor" 2011-06-04 RCSB QDK "Modify atom id" 2020-06-24 RCSB ##