data_SHG # _chem_comp.id SHG _chem_comp.name 2-deoxy-2-fluoro-beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H11 F O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-deoxy-2-fluoro-beta-D-glucose; 2-deoxy-2-fluoro-D-glucose; 2-deoxy-2-fluoro-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-17 _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 SHG _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 2NLR _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 SHG 2-deoxy-2-fluoro-beta-D-glucose PDB ? 2 SHG 2-deoxy-2-fluoro-D-glucose PDB ? 3 SHG 2-deoxy-2-fluoro-glucose 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 SHG C1 C1 C 0 1 N N R 33.299 16.448 1.678 0.663 1.406 -0.262 C1 SHG 1 SHG C2 C2 C 0 1 N N R 34.325 17.000 2.634 1.571 0.278 0.236 C2 SHG 2 SHG C3 C3 C 0 1 N N S 34.631 15.976 3.700 1.009 -1.066 -0.238 C3 SHG 3 SHG C4 C4 C 0 1 N N S 33.349 15.553 4.405 -0.430 -1.212 0.267 C4 SHG 4 SHG C5 C5 C 0 1 N N R 32.388 14.981 3.370 -1.260 -0.026 -0.232 C5 SHG 5 SHG C6 C6 C 0 1 N N N 31.056 14.530 3.931 -2.684 -0.133 0.317 C6 SHG 6 SHG O1 O1 O 0 1 N Y N 32.860 17.428 0.719 1.150 2.659 0.223 O1 SHG 7 SHG O3 O3 O 0 1 N N N 35.531 16.589 4.638 1.809 -2.128 0.284 O3 SHG 8 SHG O4 O4 O 0 1 N N N 33.687 14.453 5.266 -0.988 -2.429 -0.230 O4 SHG 9 SHG O5 O5 O 0 1 N N N 32.153 16.069 2.439 -0.666 1.193 0.218 O5 SHG 10 SHG O6 O6 O 0 1 N N N 30.328 15.685 4.393 -3.489 0.906 -0.241 O6 SHG 11 SHG F2 F2 F 0 1 N N N 35.516 17.270 1.910 2.860 0.454 -0.279 F2 SHG 12 SHG H1 H1 H 0 1 N N N 33.720 15.574 1.160 0.659 1.415 -1.352 H1 SHG 13 SHG H2 H2 H 0 1 N N N 33.936 17.916 3.104 1.607 0.294 1.325 H2 SHG 14 SHG H3 H3 H 0 1 N N N 35.099 15.094 3.238 1.019 -1.101 -1.327 H3 SHG 15 SHG H4 H4 H 0 1 N N N 32.896 16.394 4.950 -0.433 -1.226 1.357 H4 SHG 16 SHG H5 H5 H 0 1 N N N 32.871 14.137 2.855 -1.289 -0.036 -1.322 H5 SHG 17 SHG H61 H6 H 0 1 N N N 30.479 14.019 3.146 -3.105 -1.102 0.050 H61 SHG 18 SHG H62 H6A H 0 1 N N N 31.224 13.839 4.771 -2.663 -0.034 1.403 H62 SHG 19 SHG HO3 HO3 H 0 1 N Y N 35.744 15.968 5.325 2.736 -2.095 0.009 HO3 SHG 20 SHG HO4 HO4 H 0 1 N Y N 32.909 14.159 5.726 -0.509 -3.223 0.044 HO4 SHG 21 SHG HO6 HO6 H 0 1 N N N 29.490 15.411 4.747 -4.407 0.900 0.064 HO6 SHG 22 SHG HO1 H11 H 0 1 N Y N 32.216 17.038 0.139 0.622 3.420 -0.054 HO1 SHG 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 SHG C1 C2 SING N N 1 SHG C1 O1 SING N N 2 SHG C1 O5 SING N N 3 SHG C1 H1 SING N N 4 SHG C2 C3 SING N N 5 SHG C2 F2 SING N N 6 SHG C2 H2 SING N N 7 SHG C3 C4 SING N N 8 SHG C3 O3 SING N N 9 SHG C3 H3 SING N N 10 SHG C4 C5 SING N N 11 SHG C4 O4 SING N N 12 SHG C4 H4 SING N N 13 SHG C5 C6 SING N N 14 SHG C5 O5 SING N N 15 SHG C5 H5 SING N N 16 SHG C6 O6 SING N N 17 SHG C6 H61 SING N N 18 SHG C6 H62 SING N N 19 SHG O3 HO3 SING N N 20 SHG O4 HO4 SING N N 21 SHG O6 HO6 SING N N 22 SHG O1 HO1 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 SHG SMILES ACDLabs 12.01 "FC1C(O)C(O)C(OC1O)CO" SHG InChI InChI 1.03 "InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" SHG InChIKey InChI 1.03 ZCXUVYAZINUVJD-QZABAPFNSA-N SHG SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O" SHG SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O" SHG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O" SHG SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)F)O)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 SHG "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-2-fluoro-beta-D-glucopyranose SHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S,5S,6R)-3-fluoranyl-6-(hydroxymethyl)oxane-2,4,5-triol" SHG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp2fluoro # # 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 SHG "CARBOHYDRATE ISOMER" D PDB ? SHG "CARBOHYDRATE RING" pyranose PDB ? SHG "CARBOHYDRATE ANOMER" beta PDB ? SHG "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 SHG "Create component" 2009-01-17 RCSB SHG "Modify descriptor" 2011-06-04 RCSB SHG "Modify leaving atom flag" 2014-01-21 RCSB SHG "Other modification" 2020-07-03 RCSB SHG "Modify synonyms" 2020-07-17 RCSB SHG "Modify linking type" 2020-07-17 RCSB SHG "Modify atom id" 2020-07-17 RCSB SHG "Modify component atom id" 2020-07-17 RCSB SHG "Modify leaving atom flag" 2020-07-17 RCSB ##