data_IDF # _chem_comp.id IDF _chem_comp.name "5-fluoro-alpha-L-idopyranosyluronic acid fluoride" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H8 F2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;5-fluoro-alpha-L-idosyluronic acid fluoride; 5-fluoro-L-idosyluronic acid fluoride; 5-fluoro-idosyluronic acid fluoride ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-07 _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 214.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IDF _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 4KGJ _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 IDF "5-fluoro-alpha-L-idosyluronic acid fluoride" PDB ? 2 IDF "5-fluoro-L-idosyluronic acid fluoride" PDB ? 3 IDF "5-fluoro-idosyluronic acid fluoride" 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 IDF O6A O6B O 0 1 N N N 328.049 -40.633 -23.490 2.557 -0.873 1.009 O6A IDF 1 IDF C6 C6 C 0 1 N N N 328.702 -41.778 -23.408 2.205 -0.043 0.205 C6 IDF 2 IDF O6B O6A O 0 1 N N N 328.320 -42.794 -22.957 3.117 0.582 -0.557 O6B IDF 3 IDF C5 C5 C 0 1 N N S 330.088 -41.598 -24.003 0.743 0.287 0.052 C5 IDF 4 IDF O5 O5 O 0 1 N N N 330.579 -42.854 -24.447 0.056 -0.020 1.268 O5 IDF 5 IDF F5 F5 F 0 1 N N N 329.997 -40.700 -25.079 0.599 1.649 -0.234 F5 IDF 6 IDF C4 C4 C 0 1 N N S 331.039 -41.044 -22.887 0.149 -0.541 -1.090 C4 IDF 7 IDF O4 O4 O 0 1 N N N 330.800 -41.743 -21.625 0.343 -1.931 -0.824 O4 IDF 8 IDF C3 C3 C 0 1 N N R 332.519 -41.269 -23.231 -1.350 -0.245 -1.200 C3 IDF 9 IDF O3 O3 O 0 1 N N N 333.246 -40.028 -23.021 -1.543 1.132 -1.530 O3 IDF 10 IDF C2 C2 C 0 1 N N R 332.776 -41.739 -24.637 -2.018 -0.547 0.145 C2 IDF 11 IDF O2 O2 O 0 1 N N N 334.166 -42.055 -24.928 -1.883 -1.938 0.444 O2 IDF 12 IDF C1 C1 C 0 1 N N S 331.819 -42.842 -25.154 -1.341 0.281 1.240 C1 IDF 13 IDF F1 F1 F 0 1 N N N 331.589 -42.632 -26.528 -1.520 1.643 0.974 F1 IDF 14 IDF HO6B H1 H 0 0 N N N 327.431 -42.686 -22.639 4.042 0.335 -0.426 HO6B IDF 15 IDF H4 H2 H 0 1 N N N 330.855 -39.966 -22.766 0.642 -0.277 -2.026 H4 IDF 16 IDF HO4 H3 H 0 1 N Y N 331.381 -41.399 -20.957 1.271 -2.189 -0.737 HO4 IDF 17 IDF H3 H4 H 0 1 N N N 332.911 -42.030 -22.540 -1.790 -0.871 -1.976 H3 IDF 18 IDF HO3 H5 H 0 1 N Y N 333.094 -39.717 -22.136 -2.471 1.390 -1.616 HO3 IDF 19 IDF H2 H6 H 0 1 N N N 332.544 -40.867 -25.266 -3.075 -0.287 0.093 H2 IDF 20 IDF HO2 H7 H 0 1 N Y N 334.725 -41.361 -24.599 -2.284 -2.201 1.283 HO2 IDF 21 IDF H1 H8 H 0 1 N N N 332.322 -43.810 -25.013 -1.784 0.038 2.206 H1 IDF 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 IDF F1 C1 SING N N 1 IDF C1 C2 SING N N 2 IDF C1 O5 SING N N 3 IDF F5 C5 SING N N 4 IDF O2 C2 SING N N 5 IDF C2 C3 SING N N 6 IDF O5 C5 SING N N 7 IDF C5 C6 SING N N 8 IDF C5 C4 SING N N 9 IDF O6A C6 DOUB N N 10 IDF C6 O6B SING N N 11 IDF C3 O3 SING N N 12 IDF C3 C4 SING N N 13 IDF C4 O4 SING N N 14 IDF O6B HO6B SING N N 15 IDF C4 H4 SING N N 16 IDF O4 HO4 SING N N 17 IDF C3 H3 SING N N 18 IDF O3 HO3 SING N N 19 IDF C2 H2 SING N N 20 IDF O2 HO2 SING N N 21 IDF C1 H1 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 IDF SMILES ACDLabs 12.01 "FC1OC(F)(C(=O)O)C(O)C(O)C1O" IDF InChI InChI 1.03 "InChI=1S/C6H8F2O6/c7-4-2(10)1(9)3(11)6(8,14-4)5(12)13/h1-4,9-11H,(H,12,13)/t1-,2-,3+,4-,6-/m1/s1" IDF InChIKey InChI 1.03 NQKZMBDISJYOPD-ORELYVPDSA-N IDF SMILES_CANONICAL CACTVS 3.370 "O[C@H]1[C@H](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O" IDF SMILES CACTVS 3.370 "O[CH]1[CH](F)O[C](F)([CH](O)[CH]1O)C(O)=O" IDF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@H]1([C@H]([C@@H](O[C@]([C@H]1O)(C(=O)O)F)F)O)O" IDF SMILES "OpenEye OEToolkits" 1.7.6 "C1(C(C(OC(C1O)(C(=O)O)F)F)O)O" # # 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 IDF "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S,4R,5R,6S)-2,6-difluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)" IDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5R,6S)-2,6-bis(fluoranyl)-3,4,5-tris(oxidanyl)oxane-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 IDF "CARBOHYDRATE ISOMER" L PDB ? IDF "CARBOHYDRATE RING" pyranose PDB ? IDF "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 IDF "Create component" 2013-05-07 RCSB IDF "Initial release" 2013-09-18 RCSB IDF "Other modification" 2020-07-03 RCSB IDF "Modify synonyms" 2020-07-17 RCSB IDF "Modify internal type" 2020-07-17 RCSB IDF "Modify linking type" 2020-07-17 RCSB IDF "Modify atom id" 2020-07-17 RCSB IDF "Modify component atom id" 2020-07-17 RCSB IDF "Modify leaving atom flag" 2020-07-17 RCSB ##