data_A1E3E # _chem_comp.id A1E3E _chem_comp.name alpha-D-galactofuranose _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-galacto-hexofuranose _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-01-07 _chem_comp.pdbx_modified_date 2026-06-19 _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 A1E3E _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 21NS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBC _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1E3E C1 C1 C 0 1 N N S N N N 130.219 137.654 84.714 1.652 0.754 0.760 C1 A1E3E 1 A1E3E C2 C2 C 0 1 N N R N N N 129.613 138.303 83.399 1.917 -0.316 -0.330 C2 A1E3E 2 A1E3E C3 C3 C 0 1 N N R N N N 128.736 139.058 83.825 0.757 -1.313 -0.095 C3 A1E3E 3 A1E3E C4 C4 C 0 1 N N S N N N 129.216 139.522 85.359 -0.299 -0.491 0.670 C4 A1E3E 4 A1E3E C5 C5 C 0 1 N N R N N N 129.542 141.003 85.384 -1.613 -0.475 -0.113 C5 A1E3E 5 A1E3E C6 C6 C 0 1 N N N N N N 129.117 141.604 86.734 -2.614 0.444 0.590 C6 A1E3E 6 A1E3E O2 O1 O 0 1 N N N N N N 130.673 139.109 82.693 1.840 0.258 -1.637 O2 A1E3E 7 A1E3E O3 O2 O 0 1 N N N N N N 127.452 138.336 83.898 1.200 -2.418 0.695 O3 A1E3E 8 A1E3E O4 O3 O 0 1 N N N N N N 130.245 138.832 85.670 0.212 0.846 0.797 O4 A1E3E 9 A1E3E O5 O4 O 0 1 N N N N N N 130.916 141.189 85.216 -1.373 0.007 -1.437 O5 A1E3E 10 A1E3E O6 O5 O 0 1 N N N N N N 130.106 142.519 87.128 -3.877 0.370 -0.074 O6 A1E3E 11 A1E3E O1 O6 O 0 1 N Y N N N N 131.538 137.189 84.469 2.227 2.007 0.386 O1 A1E3E 12 A1E3E H1 H1 H 0 1 N N N N N N 129.554 136.860 85.084 2.041 0.427 1.724 H1 A1E3E 13 A1E3E H2 H2 H 0 1 N N N N N N 129.249 137.501 82.740 2.882 -0.798 -0.175 H2 A1E3E 14 A1E3E H3 H3 H 0 1 N N N N N N 128.613 139.975 83.230 0.355 -1.662 -1.046 H3 A1E3E 15 A1E3E H4 H4 H 0 1 N N N N N N 128.366 139.335 86.032 -0.461 -0.924 1.657 H4 A1E3E 16 A1E3E H5 H5 H 0 1 N N N N N N 128.981 141.506 84.582 -2.019 -1.485 -0.162 H5 A1E3E 17 A1E3E H61 H6 H 0 1 N N N N N N 128.152 142.120 86.626 -2.730 0.129 1.627 H61 A1E3E 18 A1E3E H62 H7 H 0 1 N N N N N N 129.025 140.806 87.486 -2.248 1.470 0.561 H62 A1E3E 19 A1E3E HO2 H8 H 0 1 N Y N N N N 131.348 138.527 82.365 2.546 0.890 -1.832 HO2 A1E3E 20 A1E3E HO3 H9 H 0 1 N Y N N N N 126.778 138.920 84.226 1.906 -2.937 0.286 HO3 A1E3E 21 A1E3E HO5 H10 H 0 1 N Y N N N N 131.115 142.118 85.232 -1.010 0.903 -1.469 HO5 A1E3E 22 A1E3E HO6 H11 H 0 1 N Y N N N N 129.866 142.905 87.962 -4.562 0.928 0.319 HO6 A1E3E 23 A1E3E HO1 H12 H 0 1 N Y N N N N 131.891 136.803 85.262 2.033 2.728 1.000 HO1 A1E3E 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 A1E3E O2 C2 SING N N 1 A1E3E C2 C3 SING N N 2 A1E3E C2 C1 SING N N 3 A1E3E C3 O3 SING N N 4 A1E3E C3 C4 SING N N 5 A1E3E C1 O4 SING N N 6 A1E3E O5 C5 SING N N 7 A1E3E C4 C5 SING N N 8 A1E3E C4 O4 SING N N 9 A1E3E C5 C6 SING N N 10 A1E3E C6 O6 SING N N 11 A1E3E C1 O1 SING N N 12 A1E3E C1 H1 SING N N 13 A1E3E C2 H2 SING N N 14 A1E3E C3 H3 SING N N 15 A1E3E C4 H4 SING N N 16 A1E3E C5 H5 SING N N 17 A1E3E C6 H61 SING N N 18 A1E3E C6 H62 SING N N 19 A1E3E O2 HO2 SING N N 20 A1E3E O3 HO3 SING N N 21 A1E3E O5 HO5 SING N N 22 A1E3E O6 HO6 SING N N 23 A1E3E 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 A1E3E InChI InChI 1.06 "InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1" A1E3E InChIKey InChI 1.06 AVVWPBAENSWJCB-TVIMKVIFSA-N A1E3E SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@H]1O" A1E3E SMILES CACTVS 3.385 "OC[CH](O)[CH]1O[CH](O)[CH](O)[CH]1O" A1E3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O)O" A1E3E SMILES "OpenEye OEToolkits" 2.0.7 "C(C(C1C(C(C(O1)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id A1E3E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R},4~{R},5~{S})-5-[(1~{R})-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-triol" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A1E3E _pdbx_chem_comp_synonyms.name alpha-D-galacto-hexofuranose _pdbx_chem_comp_synonyms.provenance CHEBI _pdbx_chem_comp_synonyms.type ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1E3E "Create component" 2026-01-07 PDBC A1E3E "Initial release" 2026-06-24 RCSB #