data_Z9N # _chem_comp.id Z9N _chem_comp.name alpha-D-fructofuranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-fructose; D-fructose; fructose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-17 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z9N _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 3FP0 _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 Z9N alpha-D-fructose PDB ? 2 Z9N D-fructose PDB ? 3 Z9N 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 Z9N O2 O1 O 0 1 N Y N 17.267 5.101 -2.726 -1.234 0.123 1.706 O2 Z9N 1 Z9N C1 C1 C 0 1 N N N 16.178 6.669 -1.228 -2.326 0.373 -0.450 C1 Z9N 2 Z9N O1 O2 O 0 1 N N N 14.882 6.905 -1.758 -2.739 1.698 -0.107 O1 Z9N 3 Z9N C2 C2 C 0 1 N N S 17.205 6.476 -2.358 -1.033 0.033 0.294 C2 Z9N 4 Z9N O5 O3 O 0 1 N N N 18.513 6.760 -1.899 0.032 0.917 -0.119 O5 Z9N 5 Z9N C3 C3 C 0 1 N N S 17.013 7.523 -3.466 -0.547 -1.381 -0.092 C3 Z9N 6 Z9N O3 O4 O 0 1 N N N 15.666 7.945 -3.599 -1.053 -1.752 -1.376 O3 Z9N 7 Z9N C4 C4 C 0 1 N N S 17.863 8.708 -3.043 0.992 -1.251 -0.134 C4 Z9N 8 Z9N O4 O5 O 0 1 N N N 18.700 9.135 -4.083 1.595 -2.119 0.829 O4 Z9N 9 Z9N C5 C5 C 0 1 N N R 18.817 8.142 -2.014 1.254 0.232 0.231 C5 Z9N 10 Z9N C6 C6 C 0 1 N N N 18.777 8.906 -0.689 2.427 0.784 -0.581 C6 Z9N 11 Z9N O6 O6 O 0 1 N N N 19.028 8.038 0.409 2.676 2.138 -0.198 O6 Z9N 12 Z9N HO2 H1O H 0 1 N Y N 17.902 4.988 -3.423 -1.517 0.996 2.008 HO2 Z9N 13 Z9N H11 H11 H 0 1 N N N 16.478 7.530 -0.612 -3.105 -0.335 -0.167 H11 Z9N 14 Z9N H12 H12 H 0 1 N N N 16.153 5.763 -0.605 -2.154 0.313 -1.525 H12 Z9N 15 Z9N HO1 H2O H 0 1 N Y N 14.264 7.021 -1.046 -3.554 1.981 -0.543 HO1 Z9N 16 Z9N H3 H31 H 0 1 N N N 17.394 7.119 -4.416 -0.850 -2.108 0.662 H3 Z9N 17 Z9N HO3 H4O H 0 1 N Y N 15.603 8.589 -4.294 -0.778 -2.632 -1.668 HO3 Z9N 18 Z9N H4 H41 H 0 1 N N N 17.246 9.515 -2.621 1.367 -1.472 -1.133 H4 Z9N 19 Z9N HO4 H5O H 0 1 N Y N 19.218 9.875 -3.790 2.561 -2.077 0.846 HO4 Z9N 20 Z9N H5 H51 H 0 1 N N N 19.835 8.244 -2.418 1.451 0.330 1.299 H5 Z9N 21 Z9N H61 H61 H 0 1 N N N 19.543 9.695 -0.706 3.315 0.182 -0.391 H61 Z9N 22 Z9N H62 H62 H 0 1 N N N 17.783 9.362 -0.567 2.183 0.745 -1.643 H62 Z9N 23 Z9N HO6 H6O H 0 1 N Y N 18.998 8.534 1.219 3.408 2.552 -0.674 HO6 Z9N 24 # # 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 Z9N O2 C2 SING N N 1 Z9N C1 O1 SING N N 2 Z9N C1 C2 SING N N 3 Z9N C2 O5 SING N N 4 Z9N C2 C3 SING N N 5 Z9N O5 C5 SING N N 6 Z9N C3 O3 SING N N 7 Z9N C3 C4 SING N N 8 Z9N C4 O4 SING N N 9 Z9N C4 C5 SING N N 10 Z9N C5 C6 SING N N 11 Z9N C6 O6 SING N N 12 Z9N C1 H11 SING N N 13 Z9N C1 H12 SING N N 14 Z9N O1 HO1 SING N N 15 Z9N C3 H3 SING N N 16 Z9N O3 HO3 SING N N 17 Z9N C4 H4 SING N N 18 Z9N O4 HO4 SING N N 19 Z9N C5 H5 SING N N 20 Z9N C6 H61 SING N N 21 Z9N C6 H62 SING N N 22 Z9N O6 HO6 SING N N 23 Z9N HO2 O2 SING N N 24 # # 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 Z9N SMILES ACDLabs 12.01 "OC1C(O)C(OC1(O)CO)CO" Z9N InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1" Z9N InChIKey InChI 1.03 RFSUNEUAIZKAJO-ZXXMMSQZSA-N Z9N SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O" Z9N SMILES CACTVS 3.370 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O" Z9N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)O" Z9N SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)(CO)O)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 Z9N "SYSTEMATIC NAME" ACDLabs 12.01 alpha-D-fructofuranose Z9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol" Z9N "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFrufa Z9N "COMMON NAME" GMML 1.0 a-D-fructofuranose Z9N "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Fruf Z9N "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Fru # # 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 Z9N "CARBOHYDRATE ISOMER" D PDB ? Z9N "CARBOHYDRATE RING" furanose PDB ? Z9N "CARBOHYDRATE ANOMER" alpha PDB ? Z9N "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 Z9N "Create component" 2012-12-17 RCSB Z9N "Other modification" 2019-08-12 RCSB Z9N "Initial release" 2019-10-30 RCSB Z9N "Other modification" 2019-12-19 RCSB Z9N "Other modification" 2020-07-03 RCSB Z9N "Modify synonyms" 2020-07-17 RCSB Z9N "Modify atom id" 2020-07-17 RCSB Z9N "Modify component atom id" 2020-07-17 RCSB ##