data_DFR # _chem_comp.id DFR _chem_comp.name 3-deoxy-3-methyl-beta-D-fructofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-DEOXY-3-METHYL-D-FRUCTOSE; 3-deoxy-3-methyl-beta-D-fructose; 3-deoxy-3-methyl-fructose" _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 178.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFR _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 9XIA _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 DFR 3-DEOXY-3-METHYL-D-FRUCTOSE PDB ? 2 DFR 3-deoxy-3-methyl-beta-D-fructose PDB ? 3 DFR 3-deoxy-3-methyl-fructose 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 DFR C5 C1 C 0 1 N N R 32.036 32.969 59.010 -0.190 -0.216 1.184 C5 DFR 1 DFR C4 C2 C 0 1 N N S 32.072 31.660 58.157 1.318 -0.088 0.855 C4 DFR 2 DFR C3 C3 C 0 1 N N S 33.571 31.431 57.953 1.325 -0.211 -0.688 C3 DFR 3 DFR C2 C4 C 0 1 N N S 34.437 32.615 58.470 -0.115 0.143 -1.104 C2 DFR 4 DFR C1 C5 C 0 1 N N N 34.623 33.316 57.102 -0.776 -1.058 -1.782 C1 DFR 5 DFR C6 C6 C 0 1 N N N 31.259 32.599 60.239 -0.508 0.452 2.523 C6 DFR 6 DFR C7 C7 C 0 1 N N N 34.144 29.995 58.000 2.318 0.779 -1.299 C7 DFR 7 DFR O5 O1 O 0 1 N N N 33.465 33.184 59.282 -0.833 0.483 0.097 O5 DFR 8 DFR O4 O2 O 0 1 N N N 31.384 31.862 56.929 2.064 -1.150 1.454 O4 DFR 9 DFR O2 O4 O 0 1 N Y N 35.574 32.058 59.132 -0.102 1.260 -1.995 O2 DFR 10 DFR O1 O5 O 0 1 N N N 35.171 34.567 57.593 -2.116 -0.723 -2.146 O1 DFR 11 DFR O6 O6 O 0 1 N N N 31.149 33.855 60.942 -1.903 0.320 2.802 O6 DFR 12 DFR H5 H1 H 0 1 N N N 31.572 33.880 58.564 -0.492 -1.263 1.198 H5 DFR 13 DFR H4 H2 H 0 1 N N N 31.572 30.784 58.633 1.704 0.881 1.169 H4 DFR 14 DFR H3 H3 H 0 1 N N N 33.688 31.470 56.844 1.569 -1.229 -0.988 H3 DFR 15 DFR H11 H51 H 0 1 N N N 35.224 32.771 56.337 -0.213 -1.326 -2.676 H11 DFR 16 DFR H12 H52 H 0 1 N N N 33.722 33.385 56.448 -0.787 -1.903 -1.093 H12 DFR 17 DFR H61 H61 H 0 1 N N N 30.287 32.089 60.040 0.067 -0.026 3.314 H61 DFR 18 DFR H62 H62 H 0 1 N N N 31.700 31.767 60.836 -0.246 1.509 2.472 H62 DFR 19 DFR H71 H71 H 0 1 N N N 35.236 29.828 57.851 3.327 0.533 -0.968 H71 DFR 20 DFR H72 H72 H 0 1 N N N 33.842 29.525 58.965 2.268 0.719 -2.387 H72 DFR 21 DFR H73 H73 H 0 1 N N N 33.587 29.368 57.265 2.067 1.790 -0.979 H73 DFR 22 DFR HO4 HO2 H 0 1 N Y N 31.405 31.066 56.410 2.021 -1.016 2.411 HO4 DFR 23 DFR HO2 HO4 H 0 1 N Y N 36.103 32.781 59.447 -1.024 1.453 -2.215 HO2 DFR 24 DFR HO1 HO5 H 0 1 N Y N 35.285 34.997 56.753 -2.495 -1.505 -2.569 HO1 DFR 25 DFR HO6 HO6 H 0 1 N Y N 30.657 33.620 61.720 -2.060 0.753 3.652 HO6 DFR 26 # # 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 DFR C5 C4 SING N N 1 DFR C5 C6 SING N N 2 DFR C5 O5 SING N N 3 DFR C5 H5 SING N N 4 DFR C4 C3 SING N N 5 DFR C4 O4 SING N N 6 DFR C4 H4 SING N N 7 DFR C3 C2 SING N N 8 DFR C3 C7 SING N N 9 DFR C3 H3 SING N N 10 DFR C2 C1 SING N N 11 DFR C2 O5 SING N N 12 DFR C2 O2 SING N N 13 DFR C1 O1 SING N N 14 DFR C1 H11 SING N N 15 DFR C1 H12 SING N N 16 DFR C6 O6 SING N N 17 DFR C6 H61 SING N N 18 DFR C6 H62 SING N N 19 DFR C7 H71 SING N N 20 DFR C7 H72 SING N N 21 DFR C7 H73 SING N N 22 DFR O4 HO4 SING N N 23 DFR O2 HO2 SING N N 24 DFR O1 HO1 SING N N 25 DFR O6 HO6 SING N N 26 # # 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 DFR SMILES ACDLabs 10.04 "OCC1(O)OC(C(O)C1C)CO" DFR SMILES_CANONICAL CACTVS 3.341 "C[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO" DFR SMILES CACTVS 3.341 "C[CH]1[CH](O)[CH](CO)O[C]1(O)CO" DFR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H]([C@H](O[C@@]1(CO)O)CO)O" DFR SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(OC1(CO)O)CO)O" DFR InChI InChI 1.03 "InChI=1S/C7H14O5/c1-4-6(10)5(2-8)12-7(4,11)3-9/h4-6,8-11H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1" DFR InChIKey InChI 1.03 DUZROZVFCQUFGS-BNHYGAARSA-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 DFR "SYSTEMATIC NAME" ACDLabs 10.04 3-deoxy-3-methyl-beta-D-fructofuranose DFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyl-oxolane-2,4-diol" # # 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 DFR "CARBOHYDRATE ISOMER" D PDB ? DFR "CARBOHYDRATE RING" furanose PDB ? DFR "CARBOHYDRATE ANOMER" beta PDB ? DFR "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 DFR "Create component" 1999-07-08 RCSB DFR "Modify descriptor" 2011-06-04 RCSB DFR "Other modification" 2020-07-03 RCSB DFR "Modify name" 2020-07-17 RCSB DFR "Modify synonyms" 2020-07-17 RCSB DFR "Modify linking type" 2020-07-17 RCSB DFR "Modify atom id" 2020-07-17 RCSB DFR "Modify component atom id" 2020-07-17 RCSB DFR "Modify leaving atom flag" 2020-07-17 RCSB ##