data_FMF # _chem_comp.id FMF _chem_comp.name "2-deoxy-2-fluoro-beta-D-mannopyranosyl fluoride" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 F2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE; 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE; 2-deoxy-2-fluoro-beta-D-mannosyl fluoride; 2-deoxy-2-fluoro-D-mannosyl fluoride; 2-deoxy-2-fluoro-mannosyl fluoride ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-08 _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 184.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QX1 _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 FMF "2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE" PDB ? 2 FMF "2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE" PDB ? 3 FMF "2-deoxy-2-fluoro-beta-D-mannosyl fluoride" PDB ? 4 FMF "2-deoxy-2-fluoro-D-mannosyl fluoride" PDB ? 5 FMF "2-deoxy-2-fluoro-mannosyl 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 FMF C5 C5 C 0 1 N N R 30.387 66.462 7.234 -1.159 -1.831 -0.214 C5 FMF 1 FMF C2 C2 C 0 1 N N S 32.291 65.904 9.036 1.675 -2.289 -0.050 C2 FMF 2 FMF F2 F2 F 0 1 N N N 33.352 65.369 9.652 2.120 -1.339 -0.926 F2 FMF 3 FMF C3 C3 C 0 1 N N S 32.701 66.633 7.663 0.975 -1.584 1.103 C3 FMF 4 FMF O3 O3 O 0 1 N N N 33.965 66.010 7.223 1.884 -0.653 1.680 O3 FMF 5 FMF C4 C4 C 0 1 N N S 31.679 66.665 6.476 -0.284 -0.870 0.606 C4 FMF 6 FMF O4 O4 O 0 1 N N N 31.796 67.842 5.833 -1.036 -0.396 1.719 O4 FMF 7 FMF C6 C6 C 0 1 N N N 29.322 66.462 6.229 -2.347 -1.110 -0.843 C6 FMF 8 FMF O6 O6 O 0 1 N N N 28.057 66.586 6.941 -3.100 -2.049 -1.589 O6 FMF 9 FMF O5 O O 0 1 N N N 30.367 65.195 7.850 -0.406 -2.427 -1.276 O5 FMF 10 FMF C1 C1 C 0 1 N N S 31.196 64.882 8.897 0.703 -3.181 -0.796 C1 FMF 11 FMF F1 F1 F 0 1 N N N ? ? ? 1.333 -3.707 -1.880 F1 FMF 12 FMF H5 H5 H 0 1 N N N 30.269 67.253 8.010 -1.561 -2.624 0.428 H5 FMF 13 FMF H2 H2 H 0 1 N N N 31.873 66.720 9.670 2.558 -2.842 0.285 H2 FMF 14 FMF H3 H3 H 0 1 N N N 32.765 67.716 7.918 0.713 -2.304 1.888 H3 FMF 15 FMF HO3 HO3 H 0 1 N Y N 34.207 66.440 6.411 2.517 -0.415 0.984 HO3 FMF 16 FMF H4 H4 H 0 1 N N N 31.799 65.914 5.660 0.002 0.003 0.006 H4 FMF 17 FMF HO4 HO4 H 0 1 N N N 32.608 67.969 5.356 -1.362 0.485 1.478 HO4 FMF 18 FMF H61 H61 H 0 1 N N N 29.460 67.243 5.446 -1.995 -0.322 -1.508 H61 FMF 19 FMF H62 H62 H 0 1 N N N 29.358 65.574 5.554 -2.977 -0.681 -0.064 H62 FMF 20 FMF HO6 HO6 H 0 1 N N N 27.366 66.586 6.289 -2.586 -2.258 -2.388 HO6 FMF 21 FMF H1 H1 H 0 1 N N N 31.597 64.864 9.937 0.350 -4.013 -0.178 H1 FMF 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 FMF C5 C4 SING N N 1 FMF C5 C6 SING N N 2 FMF C5 O5 SING N N 3 FMF C5 H5 SING N N 4 FMF C2 F2 SING N N 5 FMF C2 C3 SING N N 6 FMF C2 C1 SING N N 7 FMF C2 H2 SING N N 8 FMF C3 O3 SING N N 9 FMF C3 C4 SING N N 10 FMF C3 H3 SING N N 11 FMF O3 HO3 SING N N 12 FMF C4 O4 SING N N 13 FMF C4 H4 SING N N 14 FMF O4 HO4 SING N N 15 FMF C6 O6 SING N N 16 FMF C6 H61 SING N N 17 FMF C6 H62 SING N N 18 FMF O6 HO6 SING N N 19 FMF O5 C1 SING N N 20 FMF C1 F1 SING N N 21 FMF 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 FMF SMILES ACDLabs 10.04 "FC1C(O)C(O)C(OC1F)CO" FMF SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](F)[C@@H](F)[C@@H](O)[C@@H]1O" FMF SMILES CACTVS 3.341 "OC[CH]1O[CH](F)[CH](F)[CH](O)[CH]1O" FMF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)F)F)O)O)O" FMF SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)F)F)O)O)O" FMF InChI InChI 1.03 "InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" FMF InChIKey InChI 1.03 YZRDPODBASCWCK-CBPJZXOFSA-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 FMF "SYSTEMATIC NAME" ACDLabs 10.04 "2-deoxy-2-fluoro-beta-D-mannopyranosyl fluoride" FMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol" FMF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Manp1fluoro2fluoro # # 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 FMF "CARBOHYDRATE ISOMER" D PDB ? FMF "CARBOHYDRATE RING" pyranose PDB ? FMF "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 FMF "Create component" 2003-09-08 RCSB FMF "Modify descriptor" 2011-06-04 RCSB FMF "Other modification" 2020-07-03 RCSB FMF "Modify name" 2020-07-17 RCSB FMF "Modify synonyms" 2020-07-17 RCSB FMF "Modify internal type" 2020-07-17 RCSB FMF "Modify linking type" 2020-07-17 RCSB FMF "Modify atom id" 2020-07-17 RCSB FMF "Modify component atom id" 2020-07-17 RCSB FMF "Modify leaving atom flag" 2020-07-17 RCSB ##