data_UEA # _chem_comp.id UEA _chem_comp.name beta-D-sorbofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-D-sorbose; D-sorbose; sorbose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-09 _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 UEA _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 5G61 _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 UEA beta-D-sorbose PDB ? 2 UEA D-sorbose PDB ? 3 UEA sorbose 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 UEA O2 O2 O 0 1 N Y N 166.811 -61.772 164.900 1.671 -0.020 1.663 O2 UEA 1 UEA C2 C2 C 0 1 N N R 165.615 -62.448 164.545 1.041 0.032 0.382 C2 UEA 2 UEA C3 C3 C 0 1 N N R 164.743 -62.394 165.416 0.685 -1.392 -0.086 C3 UEA 3 UEA C4 C4 C 0 1 N N R 163.592 -62.801 164.546 -0.848 -1.350 -0.296 C4 UEA 4 UEA C5 C5 C 0 1 N N R 163.787 -62.025 163.267 -1.112 0.168 -0.460 C5 UEA 5 UEA O5 O5 O 0 1 N N N 164.956 -61.621 163.362 -0.188 0.773 0.470 O5 UEA 6 UEA C6 C6 C 0 1 N N N 162.824 -60.872 163.021 -2.555 0.508 -0.082 C6 UEA 7 UEA O6 O6 O 0 1 N N N 161.735 -61.344 162.268 -2.806 1.889 -0.352 O6 UEA 8 UEA O4 O4 O 0 1 N N N 162.330 -62.694 165.082 -1.534 -1.867 0.846 O4 UEA 9 UEA O3 O3 O 0 1 N N N 165.093 -63.366 166.351 1.350 -1.697 -1.313 O3 UEA 10 UEA C1 C1 C 0 1 N N N 165.817 -63.909 164.103 1.978 0.693 -0.631 C1 UEA 11 UEA O1 O1 O 0 1 N N N 166.482 -64.673 165.077 2.297 2.016 -0.193 O1 UEA 12 UEA H3 H3 H 0 1 N N N 164.571 -61.406 165.868 0.945 -2.121 0.681 H3 UEA 13 UEA H11 H11 H 0 1 N N N 164.832 -64.360 163.911 2.894 0.108 -0.715 H11 UEA 14 UEA H12 H12 H 0 1 N N N 166.412 -63.920 163.178 1.487 0.741 -1.603 H12 UEA 15 UEA H4 H4 H 0 1 N N N 163.759 -63.858 164.290 -1.132 -1.894 -1.197 H4 UEA 16 UEA HO3 HO3 H 0 1 N Y N 164.454 -63.374 167.054 1.162 -2.582 -1.653 HO3 UEA 17 UEA H5 H5 H 0 1 N N N 163.673 -62.731 162.431 -0.895 0.488 -1.479 H5 UEA 18 UEA HO4 HO4 H 0 1 N Y N 161.688 -62.979 164.442 -2.497 -1.861 0.762 HO4 UEA 19 UEA H61 H61 H 0 1 N N N 162.465 -60.478 163.983 -3.239 -0.106 -0.669 H61 UEA 20 UEA H62 H62 H 0 1 N N N 163.338 -60.073 162.467 -2.710 0.311 0.979 H62 UEA 21 UEA HO6 HO6 H 0 1 N Y N 161.127 -60.632 162.109 -3.704 2.175 -0.136 HO6 UEA 22 UEA HO2 HO2 H 0 1 N Y N 167.441 -61.849 164.193 1.920 0.846 2.014 HO2 UEA 23 UEA HO1 HO1 H 0 1 N Y N 166.585 -65.564 164.765 2.889 2.495 -0.789 HO1 UEA 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 UEA O2 C2 SING N N 1 UEA C2 C3 SING N N 2 UEA C2 O5 SING N N 3 UEA C2 C1 SING N N 4 UEA C3 C4 SING N N 5 UEA C3 O3 SING N N 6 UEA C4 C5 SING N N 7 UEA C4 O4 SING N N 8 UEA C5 O5 SING N N 9 UEA C5 C6 SING N N 10 UEA C6 O6 SING N N 11 UEA C1 O1 SING N N 12 UEA C3 H3 SING N N 13 UEA C1 H11 SING N N 14 UEA C1 H12 SING N N 15 UEA C4 H4 SING N N 16 UEA O3 HO3 SING N N 17 UEA C5 H5 SING N N 18 UEA O4 HO4 SING N N 19 UEA C6 H61 SING N N 20 UEA C6 H62 SING N N 21 UEA O6 HO6 SING N N 22 UEA O2 HO2 SING N N 23 UEA O1 HO1 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 UEA SMILES ACDLabs 12.01 "OC1(C(C(C(O1)CO)O)O)CO" UEA 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" UEA InChIKey InChI 1.03 RFSUNEUAIZKAJO-JGWLITMVSA-N UEA SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O" UEA SMILES CACTVS 3.385 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O" UEA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)O)O" UEA SMILES "OpenEye OEToolkits" 2.0.7 "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 UEA "SYSTEMATIC NAME" ACDLabs 12.01 beta-D-sorbofuranose UEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol" UEA "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DSorfb UEA "COMMON NAME" GMML 1.0 b-D-sorbofuranose UEA "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Sorf UEA "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Sor # # 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 UEA "CARBOHYDRATE ISOMER" D PDB ? UEA "CARBOHYDRATE RING" furanose PDB ? UEA "CARBOHYDRATE ANOMER" beta PDB ? UEA "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 UEA "Create component" 2020-05-09 RCSB UEA "Other modification" 2020-06-03 RCSB UEA "Other modification" 2020-06-10 RCSB UEA "Other modification" 2020-07-03 RCSB UEA "Initial release" 2020-07-29 RCSB ##