data_MBF # _chem_comp.id MBF _chem_comp.name 2-deoxy-2-fluoro-beta-D-mannopyranose _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-MANNOSE; 2-deoxy-2-fluoro-D-mannose; 2-deoxy-2-fluoro-mannose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-02-28 _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 MBF _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 1GVY _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 MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE PDB ? 2 MBF 2-deoxy-2-fluoro-D-mannose PDB ? 3 MBF 2-deoxy-2-fluoro-mannose 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 MBF O1 O1 O 0 1 N Y N 82.856 33.135 9.486 -2.788 -0.322 -0.879 O1 MBF 1 MBF C1 C1 C 0 1 N N R 82.291 32.490 8.334 -1.441 -0.589 -0.482 C1 MBF 2 MBF C2 C2 C 0 1 N N S 82.671 33.375 7.119 -0.492 -0.212 -1.622 C2 MBF 3 MBF F2 F2 F 0 1 N N N 82.020 34.603 7.374 -0.609 1.154 -1.896 F2 MBF 4 MBF C3 C3 C 0 1 N N S 84.173 33.602 6.972 0.946 -0.531 -1.201 C3 MBF 5 MBF O3 O3 O 0 1 N N N 84.636 34.761 7.685 1.854 -0.050 -2.194 O3 MBF 6 MBF C4 C4 C 0 1 N N S 84.886 32.364 7.550 1.228 0.158 0.137 C4 MBF 7 MBF O4 O4 O 0 1 N N N 86.022 32.049 6.774 2.511 -0.243 0.621 O4 MBF 8 MBF C5 C5 C 0 1 N N R 83.996 31.138 7.359 0.150 -0.247 1.144 C5 MBF 9 MBF O5 O5 O 0 1 N N N 82.889 31.223 8.212 -1.128 0.177 0.679 O5 MBF 10 MBF C6 C6 C 0 1 N N N 84.750 29.834 7.685 0.443 0.408 2.495 C6 MBF 11 MBF O6 O6 O 0 1 N N N 85.064 29.885 9.091 -0.560 0.028 3.438 O6 MBF 12 MBF HO1 H1 H 0 1 N Y N 82.623 32.593 10.231 -3.353 -0.577 -0.137 HO1 MBF 13 MBF H1 HA H 0 1 N N N 81.184 32.400 8.431 -1.333 -1.650 -0.256 H1 MBF 14 MBF H2 H2 H 0 1 N N N 82.266 32.923 6.184 -0.747 -0.785 -2.514 H2 MBF 15 MBF H3 H3 H 0 1 N N N 84.428 33.706 5.891 1.064 -1.609 -1.090 H3 MBF 16 MBF HO3 HB H 0 1 N Y N 85.571 34.902 7.594 1.631 -0.501 -3.019 HO3 MBF 17 MBF H4 H4 H 0 1 N N N 85.153 32.511 8.623 1.213 1.239 0.000 H4 MBF 18 MBF HO4 HC H 0 1 N Y N 86.462 31.286 7.130 3.158 0.023 -0.044 HO4 MBF 19 MBF H5 H5 H 0 1 N N N 83.643 31.103 6.302 0.152 -1.331 1.260 H5 MBF 20 MBF H61 H6C1 H 0 1 N N N 85.643 29.667 7.039 0.441 1.492 2.380 H61 MBF 21 MBF H62 H6C2 H 0 1 N N N 84.192 28.915 7.390 1.420 0.083 2.853 H62 MBF 22 MBF HO6 H6 H 0 1 N N N 85.529 29.081 9.292 -0.339 0.462 4.273 HO6 MBF 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 MBF O1 C1 SING N N 1 MBF O1 HO1 SING N N 2 MBF C1 C2 SING N N 3 MBF C1 O5 SING N N 4 MBF C1 H1 SING N N 5 MBF C2 F2 SING N N 6 MBF C2 C3 SING N N 7 MBF C2 H2 SING N N 8 MBF C3 O3 SING N N 9 MBF C3 C4 SING N N 10 MBF C3 H3 SING N N 11 MBF O3 HO3 SING N N 12 MBF C4 O4 SING N N 13 MBF C4 C5 SING N N 14 MBF C4 H4 SING N N 15 MBF O4 HO4 SING N N 16 MBF C5 O5 SING N N 17 MBF C5 C6 SING N N 18 MBF C5 H5 SING N N 19 MBF C6 O6 SING N N 20 MBF C6 H61 SING N N 21 MBF C6 H62 SING N N 22 MBF 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 MBF SMILES ACDLabs 10.04 "FC1C(O)C(O)C(OC1O)CO" MBF SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" MBF SMILES CACTVS 3.341 "OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O" MBF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O" MBF SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)F)O)O)O" MBF 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" MBF InChIKey InChI 1.03 ZCXUVYAZINUVJD-AIECOIEWSA-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 MBF "SYSTEMATIC NAME" ACDLabs 10.04 2-deoxy-2-fluoro-beta-D-mannopyranose MBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol" MBF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Manp2fluoro # # 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 MBF "CARBOHYDRATE ISOMER" D PDB ? MBF "CARBOHYDRATE RING" pyranose PDB ? MBF "CARBOHYDRATE ANOMER" beta PDB ? MBF "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 MBF "Create component" 2002-02-28 EBI MBF "Modify descriptor" 2011-06-04 RCSB MBF "Other modification" 2020-07-03 RCSB MBF "Modify name" 2020-07-17 RCSB MBF "Modify synonyms" 2020-07-17 RCSB MBF "Modify internal type" 2020-07-17 RCSB MBF "Modify linking type" 2020-07-17 RCSB MBF "Modify atom id" 2020-07-17 RCSB MBF "Modify component atom id" 2020-07-17 RCSB MBF "Modify leaving atom flag" 2020-07-17 RCSB ##