data_5FX # _chem_comp.id 5FX _chem_comp.name 5-deoxy-5-fluoro-D-xylulose _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-14 _chem_comp.pdbx_modified_date 2014-09-05 _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 152.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5FX _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 4B6T _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 5FX C1 C1 C 0 1 N N N 49.015 -40.656 33.972 -2.118 -0.940 -0.616 C1 5FX 1 5FX O1 O1 O 0 1 N N N 50.320 -41.094 34.290 -3.386 -1.007 0.038 O1 5FX 2 5FX C2 C2 C 0 1 N N N 47.956 -41.548 34.674 -1.366 0.273 -0.133 C2 5FX 3 5FX O2 O2 O 0 1 N N N 48.264 -42.558 35.273 -1.865 1.006 0.687 O2 5FX 4 5FX C3 C3 C 0 1 N N S 46.481 -41.146 34.550 0.009 0.572 -0.674 C3 5FX 5 5FX O3 O3 O 0 1 N N N 46.275 -39.856 33.999 0.366 1.918 -0.349 O3 5FX 6 5FX C4 C4 C 0 1 N N S 45.670 -42.263 33.857 1.022 -0.389 -0.050 C4 5FX 7 5FX O4 O4 O 0 1 N N N 46.088 -42.426 32.497 0.940 -0.309 1.375 O4 5FX 8 5FX C5 C5 C 0 1 N N N 44.163 -41.984 33.900 2.433 -0.006 -0.502 C5 5FX 9 5FX F F F 0 1 N N N 43.582 -43.193 33.469 3.348 -0.951 -0.025 F 5FX 10 5FX H11C H11C H 0 0 N N N 48.891 -39.615 34.306 -1.544 -1.838 -0.388 H11C 5FX 11 5FX H12C H12C H 0 0 N N N 48.870 -40.711 32.883 -2.268 -0.870 -1.694 H12C 5FX 12 5FX H1 H1 H 0 1 N N N 50.270 -41.876 34.828 -3.926 -1.765 -0.225 H1 5FX 13 5FX H3 H3 H 0 1 N N N 46.101 -41.111 35.582 0.008 0.448 -1.757 H3 5FX 14 5FX HA HA H 0 1 N N N 45.343 -39.676 33.953 0.386 2.101 0.600 HA 5FX 15 5FX H4 H4 H 0 1 N N N 45.855 -43.199 34.405 0.802 -1.407 -0.370 H4 5FX 16 5FX HB HB H 0 1 N N N 45.578 -43.116 32.089 1.125 0.571 1.730 HB 5FX 17 5FX H51C H51C H 0 0 N N N 43.840 -41.737 34.922 2.471 0.019 -1.591 H51C 5FX 18 5FX H52C H52C H 0 0 N N N 43.898 -41.159 33.222 2.687 0.977 -0.106 H52C 5FX 19 # 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 5FX C1 O1 SING N N 1 5FX C1 C2 SING N N 2 5FX C2 O2 DOUB N N 3 5FX C2 C3 SING N N 4 5FX C3 O3 SING N N 5 5FX C3 C4 SING N N 6 5FX C4 O4 SING N N 7 5FX C4 C5 SING N N 8 5FX C5 F SING N N 9 5FX C1 H11C SING N N 10 5FX C1 H12C SING N N 11 5FX O1 H1 SING N N 12 5FX C3 H3 SING N N 13 5FX O3 HA SING N N 14 5FX C4 H4 SING N N 15 5FX O4 HB SING N N 16 5FX C5 H51C SING N N 17 5FX C5 H52C SING N N 18 # 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 5FX SMILES ACDLabs 12.01 "O=C(CO)C(O)C(O)CF" 5FX InChI InChI 1.03 "InChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1" 5FX InChIKey InChI 1.03 DZPAPJMTQBXJAM-WUJLRWPWSA-N 5FX SMILES_CANONICAL CACTVS 3.385 "OCC(=O)[C@@H](O)[C@H](O)CF" 5FX SMILES CACTVS 3.385 "OCC(=O)[CH](O)[CH](O)CF" 5FX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@H]([C@@H](C(=O)CO)O)O)F" 5FX SMILES "OpenEye OEToolkits" 1.9.2 "C(C(C(C(=O)CO)O)O)F" # 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 5FX "SYSTEMATIC NAME" ACDLabs 12.01 5-deoxy-5-fluoro-D-xylulose 5FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,4S)-5-fluoranyl-1,3,4-tris(oxidanyl)pentan-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 5FX "Create component" 2012-08-14 EBI 5FX "Initial release" 2012-11-23 RCSB 5FX "Modify descriptor" 2014-09-05 RCSB #