data_9F3 # _chem_comp.id 9F3 _chem_comp.name ;(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Beta-2,1'-alpha-2',3-Difructofuranose anhydride" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 324.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9F3 _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 5ZKU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 9F3 C1 C1 C 0 1 N N S 28.249 -0.256 31.839 0.879 0.266 0.902 C1 9F3 1 9F3 C2 C2 C 0 1 N N R 29.328 0.632 31.182 1.646 0.845 -0.304 C2 9F3 2 9F3 C3 C3 C 0 1 N N R 27.263 -0.546 30.704 1.914 -0.726 1.501 C3 9F3 3 9F3 C4 C4 C 0 1 N N S 26.635 2.303 34.241 -1.743 1.348 0.189 C4 9F3 4 9F3 C5 C5 C 0 1 N N N 28.643 2.507 32.576 -0.300 0.580 -1.691 C5 9F3 5 9F3 C6 C6 C 0 1 N N R 28.025 -0.190 29.411 2.868 -1.026 0.329 C6 9F3 6 9F3 O1 O1 O 0 1 N N N 29.006 2.036 31.266 0.781 1.415 -1.266 O1 9F3 7 9F3 C9 C7 C 0 1 N N N 30.765 0.369 31.683 2.640 1.902 0.182 C9 9F3 8 9F3 O7 O2 O 0 1 N N N 31.159 -1.011 31.529 3.397 2.390 -0.928 O7 9F3 9 9F3 O2 O3 O 0 1 N N N 29.339 0.272 29.806 2.376 -0.274 -0.830 O2 9F3 10 9F3 C10 C8 C 0 1 N N N 27.264 0.892 28.629 2.869 -2.524 0.015 C10 9F3 11 9F3 O8 O4 O 0 1 N N N 27.929 1.307 27.419 3.831 -2.796 -1.006 O8 9F3 12 9F3 O4 O5 O 0 1 N N N 26.864 -1.930 30.725 2.624 -0.116 2.581 O4 9F3 13 9F3 O O6 O 0 1 N N N 27.526 0.369 32.932 -0.234 -0.513 0.451 O 9F3 14 9F3 C C9 C 0 1 N N R 27.323 1.854 32.893 -1.080 0.134 -0.489 C 9F3 15 9F3 O3 O7 O 0 1 N N N 26.407 2.339 31.859 -2.163 -0.722 -0.889 O3 9F3 16 9F3 C8 C10 C 0 1 N N R 25.117 2.437 32.475 -3.115 -0.666 0.198 C8 9F3 17 9F3 C11 C11 C 0 1 N N N 24.210 3.214 31.516 -4.505 -1.078 -0.290 C11 9F3 18 9F3 O9 O8 O 0 1 N N N 24.817 4.497 31.267 -4.491 -2.459 -0.658 O9 9F3 19 9F3 C7 C12 C 0 1 N N S 25.472 3.135 33.787 -3.119 0.812 0.647 C7 9F3 20 9F3 O6 O9 O 0 1 N N N 24.461 3.064 34.799 -3.244 0.904 2.067 O6 9F3 21 9F3 O5 O10 O 0 1 N N N 27.390 3.119 35.136 -1.906 2.416 -0.746 O5 9F3 22 9F3 H1 H1 H 0 1 N N N 28.709 -1.198 32.172 0.581 1.036 1.613 H1 9F3 23 9F3 H2 H2 H 0 1 N N N 26.388 0.113 30.803 1.420 -1.637 1.837 H2 9F3 24 9F3 H3 H3 H 0 1 N N N 26.264 1.406 34.758 -1.154 1.677 1.045 H3 9F3 25 9F3 H4 H4 H 0 1 N N N 29.404 2.212 33.314 -0.953 1.124 -2.373 H4 9F3 26 9F3 H5 H5 H 0 1 N N N 28.539 3.602 32.574 0.120 -0.289 -2.199 H5 9F3 27 9F3 H6 H6 H 0 1 N N N 28.110 -1.091 28.786 3.877 -0.699 0.582 H6 9F3 28 9F3 H7 H7 H 0 1 N N N 31.460 1.001 31.110 2.097 2.727 0.642 H7 9F3 29 9F3 H8 H8 H 0 1 N N N 30.822 0.635 32.749 3.315 1.458 0.914 H8 9F3 30 9F3 H9 H9 H 0 1 N N N 32.046 -1.125 31.849 4.049 3.065 -0.694 H9 9F3 31 9F3 H10 H10 H 0 1 N N N 27.145 1.771 29.279 3.125 -3.083 0.914 H10 9F3 32 9F3 H11 H11 H 0 1 N N N 26.273 0.496 28.362 1.879 -2.823 -0.329 H11 9F3 33 9F3 H12 H12 H 0 1 N N N 27.410 1.974 26.985 3.885 -3.729 -1.256 H12 9F3 34 9F3 H13 H13 H 0 1 N N N 26.399 -2.114 31.533 3.284 -0.691 2.992 H13 9F3 35 9F3 H14 H14 H 0 1 N N N 24.690 1.444 32.678 -2.793 -1.310 1.016 H14 9F3 36 9F3 H15 H15 H 0 1 N N N 23.218 3.353 31.971 -5.231 -0.922 0.507 H15 9F3 37 9F3 H16 H16 H 0 1 N N N 24.106 2.661 30.571 -4.780 -0.475 -1.156 H16 9F3 38 9F3 H17 H17 H 0 1 N N N 24.270 4.997 30.673 -5.342 -2.789 -0.978 H17 9F3 39 9F3 H18 H18 H 0 1 N N N 25.786 4.172 33.596 -3.924 1.358 0.155 H18 9F3 40 9F3 H19 H19 H 0 1 N N N 24.759 3.520 35.578 -4.064 0.527 2.415 H19 9F3 41 9F3 H20 H20 H 0 1 N N N 26.866 3.318 35.903 -2.347 3.195 -0.380 H20 9F3 42 # # 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 9F3 O8 C10 SING N N 1 9F3 C10 C6 SING N N 2 9F3 C6 O2 SING N N 3 9F3 C6 C3 SING N N 4 9F3 O2 C2 SING N N 5 9F3 C3 O4 SING N N 6 9F3 C3 C1 SING N N 7 9F3 C2 O1 SING N N 8 9F3 C2 C9 SING N N 9 9F3 C2 C1 SING N N 10 9F3 O1 C5 SING N N 11 9F3 O9 C11 SING N N 12 9F3 C11 C8 SING N N 13 9F3 O7 C9 SING N N 14 9F3 C1 O SING N N 15 9F3 O3 C8 SING N N 16 9F3 O3 C SING N N 17 9F3 C8 C7 SING N N 18 9F3 C5 C SING N N 19 9F3 C O SING N N 20 9F3 C C4 SING N N 21 9F3 C7 C4 SING N N 22 9F3 C7 O6 SING N N 23 9F3 C4 O5 SING N N 24 9F3 C1 H1 SING N N 25 9F3 C3 H2 SING N N 26 9F3 C4 H3 SING N N 27 9F3 C5 H4 SING N N 28 9F3 C5 H5 SING N N 29 9F3 C6 H6 SING N N 30 9F3 C9 H7 SING N N 31 9F3 C9 H8 SING N N 32 9F3 O7 H9 SING N N 33 9F3 C10 H10 SING N N 34 9F3 C10 H11 SING N N 35 9F3 O8 H12 SING N N 36 9F3 O4 H13 SING N N 37 9F3 C8 H14 SING N N 38 9F3 C11 H15 SING N N 39 9F3 C11 H16 SING N N 40 9F3 O9 H17 SING N N 41 9F3 C7 H18 SING N N 42 9F3 O6 H19 SING N N 43 9F3 O5 H20 SING N N 44 # # 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 9F3 InChI InChI 1.03 "InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1" 9F3 InChIKey InChI 1.03 KSRQDWNGXKYIDO-TWOHWVPZSA-N 9F3 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O" 9F3 SMILES CACTVS 3.385 "OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O2)[CH](O)[CH]1O" 9F3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O" 9F3 SMILES "OpenEye OEToolkits" 2.0.6 "C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O" # _pdbx_chem_comp_identifier.comp_id 9F3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3'~{S},4'~{S},4~{a}~{R},5'~{R},6~{R},7~{R},7~{a}~{S})-4~{a},5',6-tris(hydroxymethyl)spiro[3,6,7,7~{a}-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9F3 "Create component" 2018-04-04 PDBJ 9F3 "Initial release" 2018-12-19 RCSB 9F3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9F3 _pdbx_chem_comp_synonyms.name "Beta-2,1'-alpha-2',3-Difructofuranose anhydride" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##