data_3DY # _chem_comp.id 3DY _chem_comp.name 3,6-anhydro-beta-L-galactopyranose _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-29 _chem_comp.pdbx_modified_date 2015-02-06 _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 162.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3DY _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 4U6D _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 3DY C1 C1 C 0 1 N N S 23.623 77.963 -29.294 1.548 -0.033 -0.368 C1 3DY 1 3DY C2 C2 C 0 1 N N S 22.252 77.180 -29.400 0.953 0.987 0.607 C2 3DY 2 3DY C3 C3 C 0 1 N N R 21.978 76.681 -30.846 -0.472 0.536 0.984 C3 3DY 3 3DY C4 C4 C 0 1 N N R 22.021 77.903 -31.802 -1.292 0.556 -0.336 C4 3DY 4 3DY C5 C5 C 0 1 N N S 23.484 78.140 -31.825 -0.659 -0.676 -1.046 C5 3DY 5 3DY C6 C6 C 0 1 N N N 24.062 76.715 -31.945 -0.463 -1.652 0.140 C6 3DY 6 3DY O1 O1 O 0 1 N N N 24.741 77.162 -28.669 1.776 -1.265 0.319 O1 3DY 7 3DY O2 O2 O 0 1 N N N 21.149 78.081 -28.928 0.900 2.271 -0.017 O2 3DY 8 3DY O3 O3 O 0 1 N N N 23.075 75.831 -31.329 -0.392 -0.856 1.351 O3 3DY 9 3DY O4 O4 O 0 1 N N N 21.643 77.535 -33.155 -2.686 0.358 -0.088 O4 3DY 10 3DY O5 O5 O 0 1 N N N 23.926 78.775 -30.527 0.652 -0.259 -1.459 O5 3DY 11 3DY H1 H1 H 0 1 N N N 22.308 76.304 -28.737 1.571 1.041 1.503 H1 3DY 12 3DY H2 H2 H 0 1 N N N 21.005 76.172 -30.906 -0.916 1.153 1.765 H2 3DY 13 3DY H3 H3 H 0 1 N N N 21.453 78.757 -31.404 -1.118 1.473 -0.899 H3 3DY 14 3DY H4 H4 H 0 1 N N N 23.781 78.754 -32.688 -1.265 -1.072 -1.860 H4 3DY 15 3DY H5 H5 H 0 1 N N N 24.208 76.449 -33.002 -1.308 -2.339 0.198 H5 3DY 16 3DY H6 H6 H 0 1 N N N 25.023 76.645 -31.414 0.464 -2.211 0.012 H6 3DY 17 3DY H7 H7 H 0 1 N N N 21.336 78.374 -28.044 1.763 2.611 -0.292 H7 3DY 18 3DY H8 H8 H 0 1 N N N 20.708 77.372 -33.190 -3.232 0.363 -0.886 H8 3DY 19 3DY H9 H9 H 0 1 N N N 23.405 78.728 -28.534 2.495 0.346 -0.752 H9 3DY 20 3DY H10 H10 H 0 1 N N N 24.413 76.702 -27.905 2.159 -1.959 -0.235 H10 3DY 21 # 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 3DY O4 C4 SING N N 1 3DY C6 C5 SING N N 2 3DY C6 O3 SING N N 3 3DY C5 C4 SING N N 4 3DY C5 O5 SING N N 5 3DY C4 C3 SING N N 6 3DY O3 C3 SING N N 7 3DY C3 C2 SING N N 8 3DY O5 C1 SING N N 9 3DY C2 C1 SING N N 10 3DY C2 O2 SING N N 11 3DY C1 O1 SING N N 12 3DY C2 H1 SING N N 13 3DY C3 H2 SING N N 14 3DY C4 H3 SING N N 15 3DY C5 H4 SING N N 16 3DY C6 H5 SING N N 17 3DY C6 H6 SING N N 18 3DY O2 H7 SING N N 19 3DY O4 H8 SING N N 20 3DY C1 H9 SING N N 21 3DY O1 H10 SING N N 22 # 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 3DY SMILES ACDLabs 12.01 "OC2OC1C(O)C(OC1)C2O" 3DY InChI InChI 1.03 "InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1" 3DY InChIKey InChI 1.03 DCQFFOLNJVGHLW-ZSNZIGRDSA-N 3DY SMILES_CANONICAL CACTVS 3.385 "O[C@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O" 3DY SMILES CACTVS 3.385 "O[CH]1O[CH]2CO[CH]([CH]1O)[CH]2O" 3DY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@H](O2)O)O)O" 3DY SMILES "OpenEye OEToolkits" 1.7.6 "C1C2C(C(O1)C(C(O2)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 3DY "SYSTEMATIC NAME" ACDLabs 12.01 3,6-anhydro-beta-L-galactopyranose 3DY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,3S,4S,5R,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-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 3DY "Create component" 2014-07-29 RCSB 3DY "Modify name" 2014-08-11 RCSB 3DY "Initial release" 2015-02-11 RCSB #