data_GLF # _chem_comp.id GLF _chem_comp.name "alpha-D-glucopyranosyl fluoride" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H11 F O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE; alpha-D-glucosyl fluoride; D-glucosyl fluoride; glucosyl fluoride" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 182.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GLF _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 1CXL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE PDB ? 2 GLF "alpha-D-glucosyl fluoride" PDB ? 3 GLF "D-glucosyl fluoride" PDB ? 4 GLF "glucosyl 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 GLF C1 C1 C 0 1 N N R 82.662 65.735 46.327 1.538 -0.243 -0.488 C1 GLF 1 GLF C2 C2 C 0 1 N N R 81.595 65.237 47.276 0.494 -0.544 -1.566 C2 GLF 2 GLF C3 C3 C 0 1 N N S 80.947 63.971 46.771 -0.808 0.184 -1.217 C3 GLF 3 GLF C4 C4 C 0 1 N N S 80.474 64.156 45.343 -1.215 -0.198 0.210 C4 GLF 4 GLF C5 C5 C 0 1 N N R 81.632 64.586 44.469 -0.042 0.077 1.153 C5 GLF 5 GLF C6 C6 C 0 1 N N N 81.139 64.896 43.089 -0.450 -0.268 2.587 C6 GLF 6 GLF F1 F1 F 0 1 N N N 83.919 64.585 46.299 1.747 1.138 -0.417 F1 GLF 7 GLF O2 O2 O 0 1 N N N 82.176 65.001 48.551 0.972 -0.090 -2.834 O2 GLF 8 GLF O3 O3 O 0 1 N N N 79.809 63.658 47.577 -1.835 -0.204 -2.132 O3 GLF 9 GLF O4 O4 O 0 1 N N N 79.950 62.914 44.838 -2.344 0.579 0.610 O4 GLF 10 GLF O5 O5 O 0 1 N N N 82.195 65.795 44.986 1.078 -0.719 0.774 O5 GLF 11 GLF O6 O6 O 0 1 N N N 82.203 65.408 42.284 0.642 -0.008 3.469 O6 GLF 12 GLF H1 H1 H 0 1 N N N 82.973 66.746 46.676 2.475 -0.739 -0.743 H1 GLF 13 GLF H2 H2 H 0 1 N N N 80.802 66.018 47.350 0.312 -1.617 -1.608 H2 GLF 14 GLF H3 H3 H 0 1 N N N 81.699 63.149 46.819 -0.652 1.261 -1.277 H3 GLF 15 GLF H4 H4 H 0 1 N N N 79.678 64.937 45.327 -1.471 -1.257 0.244 H4 GLF 16 GLF H5 H5 H 0 1 N N N 82.383 63.762 44.450 0.226 1.131 1.098 H5 GLF 17 GLF H61 H61 H 0 1 N N N 80.647 64.014 42.615 -0.720 -1.323 2.643 H61 GLF 18 GLF H62 H62 H 0 1 N N N 80.262 65.584 43.106 -1.305 0.340 2.878 H62 GLF 19 GLF HO2 HO2 H 0 1 N Y N 81.505 64.688 49.147 1.794 -0.569 -3.010 HO2 GLF 20 GLF HO3 HO3 H 0 1 N Y N 79.401 62.861 47.259 -1.530 0.044 -3.015 HO3 GLF 21 GLF HO4 HO4 H 0 1 N Y N 79.653 63.030 43.942 -3.056 0.381 -0.013 HO4 GLF 22 GLF HO6 HO6 H 0 1 N N N 81.890 65.604 41.408 0.344 -0.239 4.360 HO6 GLF 23 # # 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 GLF C1 C2 SING N N 1 GLF C1 F1 SING N N 2 GLF C1 O5 SING N N 3 GLF C1 H1 SING N N 4 GLF C2 C3 SING N N 5 GLF C2 O2 SING N N 6 GLF C2 H2 SING N N 7 GLF C3 C4 SING N N 8 GLF C3 O3 SING N N 9 GLF C3 H3 SING N N 10 GLF C4 C5 SING N N 11 GLF C4 O4 SING N N 12 GLF C4 H4 SING N N 13 GLF C5 C6 SING N N 14 GLF C5 O5 SING N N 15 GLF C5 H5 SING N N 16 GLF C6 O6 SING N N 17 GLF C6 H61 SING N N 18 GLF C6 H62 SING N N 19 GLF O2 HO2 SING N N 20 GLF O3 HO3 SING N N 21 GLF O4 HO4 SING N N 22 GLF O6 HO6 SING N N 23 # # 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 GLF SMILES ACDLabs 10.04 "FC1OC(C(O)C(O)C1O)CO" GLF SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O" GLF SMILES CACTVS 3.341 "OC[CH]1O[CH](F)[CH](O)[CH](O)[CH]1O" GLF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)F)O)O)O)O" GLF SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)F)O)O)O)O" GLF InChI InChI 1.03 "InChI=1S/C6H11FO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" GLF InChIKey InChI 1.03 ATMYEINZLWEOQU-DVKNGEFBSA-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 GLF "SYSTEMATIC NAME" ACDLabs 10.04 "alpha-D-glucopyranosyl fluoride" GLF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol" GLF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp1fluoro # # 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 GLF "CARBOHYDRATE ISOMER" D PDB ? GLF "CARBOHYDRATE RING" pyranose PDB ? GLF "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 GLF "Create component" 1999-07-08 EBI GLF "Modify descriptor" 2011-06-04 RCSB GLF "Other modification" 2020-07-03 RCSB GLF "Modify name" 2020-07-17 RCSB GLF "Modify synonyms" 2020-07-17 RCSB GLF "Modify linking type" 2020-07-17 RCSB GLF "Modify leaving atom flag" 2020-07-17 RCSB ##