data_FIF # _chem_comp.id FIF _chem_comp.name "2,6-anhydro-5-deoxy-5-fluoro-L-idonic acid" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H9 F O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride, bound form" _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 180.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FIF _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 4KH2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FIF _pdbx_chem_comp_synonyms.name "2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 FIF O6B O6B O 0 1 N N N 0.624 -79.935 27.961 -2.974 -0.985 -0.131 O6B FIF 1 FIF C6 C6 C 0 1 N N N 1.205 -81.025 27.689 -2.163 0.032 0.204 C6 FIF 2 FIF O6A O6A O 0 1 N N N 2.349 -81.078 27.136 -2.590 1.162 0.228 O6A FIF 3 FIF C5 C5 C 0 1 N N R 0.484 -82.315 28.044 -0.721 -0.237 0.547 C5 FIF 4 FIF O5 O5 O 0 1 N N N 1.378 -83.415 28.300 -0.100 0.976 0.978 O5 FIF 5 FIF C4 C4 C 0 1 N N S -0.420 -82.645 26.845 0.008 -0.771 -0.689 C4 FIF 6 FIF O4 O4 O 0 1 N N N 0.402 -82.835 25.657 -0.105 0.174 -1.755 O4 FIF 7 FIF C3 C3 C 0 1 N N S -1.334 -83.860 27.121 1.486 -0.984 -0.348 C3 FIF 8 FIF O3 O3 O 0 1 N N N -2.647 -83.434 27.511 1.602 -1.977 0.673 O3 FIF 9 FIF C2 C2 C 0 1 N N S -0.717 -84.770 28.187 2.079 0.337 0.151 C2 FIF 10 FIF F2 F2 F 0 1 N N N -1.210 -86.045 28.026 2.024 1.290 -0.871 F2 FIF 11 FIF C1 C1 C 0 1 N N N 0.830 -84.755 28.085 1.271 0.828 1.355 C1 FIF 12 FIF HO6B H1 H 0 0 N N N 1.172 -79.208 27.690 -3.891 -0.763 -0.343 HO6B FIF 13 FIF H5 H2 H 0 1 N N N -0.151 -82.136 28.924 -0.669 -0.976 1.347 H5 FIF 14 FIF H4 H3 H 0 1 N N N -1.074 -81.776 26.678 -0.437 -1.719 -0.992 H4 FIF 15 FIF HO4 H4 H 0 1 N N N 0.947 -82.069 25.523 -1.016 0.357 -2.023 HO4 FIF 16 FIF H3 H5 H 0 1 N N N -1.408 -84.439 26.188 2.021 -1.313 -1.239 H3 FIF 17 FIF HO3 H6 H 0 1 N Y N -3.191 -84.195 27.676 2.513 -2.163 0.939 HO3 FIF 18 FIF H2 H7 H 0 1 N N N -0.995 -84.376 29.176 3.116 0.181 0.448 H2 FIF 19 FIF H1 H8 H 0 1 N N N 1.243 -85.434 28.845 1.662 1.789 1.688 H1 FIF 20 FIF H9 H9 H 0 1 N N N 1.124 -85.103 27.084 1.349 0.103 2.165 H9 FIF 21 # # 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 FIF O4 C4 SING N N 1 FIF C4 C3 SING N N 2 FIF C4 C5 SING N N 3 FIF C3 O3 SING N N 4 FIF C3 C2 SING N N 5 FIF O6A C6 DOUB N N 6 FIF C6 O6B SING N N 7 FIF C6 C5 SING N N 8 FIF F2 C2 SING N N 9 FIF C5 O5 SING N N 10 FIF C1 C2 SING N N 11 FIF C1 O5 SING N N 12 FIF O6B HO6B SING N N 13 FIF C5 H5 SING N N 14 FIF C4 H4 SING N N 15 FIF O4 HO4 SING N N 16 FIF C3 H3 SING N N 17 FIF O3 HO3 SING N N 18 FIF C2 H2 SING N N 19 FIF C1 H1 SING N N 20 FIF C1 H9 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 FIF SMILES ACDLabs 12.01 "FC1C(O)C(O)C(OC1)C(=O)O" FIF InChI InChI 1.03 "InChI=1S/C6H9FO5/c7-2-1-12-5(6(10)11)4(9)3(2)8/h2-5,8-9H,1H2,(H,10,11)/t2-,3+,4-,5+/m0/s1" FIF InChIKey InChI 1.03 KRAJNEOUENOZDR-SKNVOMKLSA-N FIF SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1[C@@H](F)CO[C@H]([C@H]1O)C(O)=O" FIF SMILES CACTVS 3.370 "O[CH]1[CH](F)CO[CH]([CH]1O)C(O)=O" FIF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)F" FIF SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C(O1)C(=O)O)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 FIF "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-anhydro-5-deoxy-5-fluoro-L-idonic acid" FIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4S,5S)-5-fluoranyl-3,4-bis(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 FIF "CARBOHYDRATE ISOMER" L PDB ? FIF "CARBOHYDRATE RING" pyranose PDB ? FIF "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 FIF "Create component" 2013-05-07 RCSB FIF "Other modification" 2013-05-07 RCSB FIF "Initial release" 2013-09-18 RCSB FIF "Other modification" 2020-07-03 RCSB FIF "Modify name" 2020-07-17 RCSB FIF "Modify synonyms" 2020-07-17 RCSB FIF "Modify internal type" 2020-07-17 RCSB FIF "Modify linking type" 2020-07-17 RCSB FIF "Modify atom id" 2020-07-17 RCSB FIF "Modify component atom id" 2020-07-17 RCSB FIF "Modify leaving atom flag" 2020-07-17 RCSB ##