data_SDY # _chem_comp.id SDY _chem_comp.name beta-D-talopyranose _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-talose; D-talose; talose; beta-D-talopyranosose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-06 _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 SDY _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 ? _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 SDY beta-D-talose PDB ? 2 SDY D-talose PDB ? 3 SDY talose PDB ? 4 SDY beta-D-talopyranosose 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 SDY C1 C1 C 0 1 N N R 20.575 -8.762 -1.534 -0.371 1.508 0.509 C1 SDY 1 SDY O1 O1 O 0 1 N Y N 21.515 -9.817 -1.354 -0.634 2.780 -0.088 O1 SDY 2 SDY C2 C2 C 0 1 N N S 19.155 -9.283 -1.374 -1.555 0.572 0.257 C2 SDY 3 SDY O2 O2 O 0 1 N N N 19.010 -9.873 -0.079 -1.777 0.449 -1.149 O2 SDY 4 SDY C3 C3 C 0 1 N N S 18.150 -8.148 -1.530 -1.240 -0.807 0.847 C3 SDY 5 SDY O3 O3 O 0 1 N N N 16.856 -8.651 -1.185 -2.309 -1.708 0.553 O3 SDY 6 SDY C4 C4 C 0 1 N N R 18.506 -6.959 -0.636 0.058 -1.331 0.226 C4 SDY 7 SDY O4 O4 O 0 1 N N N 18.162 -7.274 0.717 -0.122 -1.504 -1.181 O4 SDY 8 SDY C5 C5 C 0 1 N N R 19.990 -6.595 -0.761 1.180 -0.321 0.479 C5 SDY 9 SDY O5 O5 O 0 1 N N N 20.801 -7.752 -0.555 0.810 0.946 -0.068 O5 SDY 10 SDY C6 C6 C 0 1 N N N 20.442 -5.519 0.228 2.466 -0.809 -0.190 C6 SDY 11 SDY O6 O6 O 0 1 N N N 21.860 -5.322 0.094 3.541 0.072 0.142 O6 SDY 12 SDY H1 H1 H 0 1 N N N 20.680 -8.335 -2.542 -0.228 1.633 1.582 H1 SDY 13 SDY H2 H2 H 0 1 N N N 18.963 -10.035 -2.154 -2.448 0.977 0.733 H2 SDY 14 SDY H3 H3 H 0 1 N N N 18.156 -7.814 -2.578 -1.121 -0.722 1.928 H3 SDY 15 SDY H4 H4 H 0 1 N N N 17.915 -6.093 -0.970 0.318 -2.287 0.680 H4 SDY 16 SDY HO4 HO4 H 0 1 N Y N 18.380 -6.540 1.279 -0.822 -2.128 -1.414 HO4 SDY 17 SDY H5 H5 H 0 1 N N N 20.158 -6.211 -1.778 1.344 -0.220 1.552 H5 SDY 18 SDY H61 H61 H 0 1 N N N 19.917 -4.577 0.012 2.700 -1.815 0.161 H61 SDY 19 SDY H62 H62 H 0 1 N N N 20.210 -5.841 1.254 2.330 -0.825 -1.271 H62 SDY 20 SDY HO6 HO6 H 0 1 N Y N 22.147 -4.654 0.706 4.389 -0.177 -0.248 HO6 SDY 21 SDY HO3 HO3 H 0 1 N Y N 16.212 -7.958 -1.275 -3.165 -1.434 0.911 HO3 SDY 22 SDY HO1 HO1 H 0 1 N Y N 22.396 -9.477 -1.457 0.076 3.425 0.032 HO1 SDY 23 SDY HO2 HO2 H 0 1 N Y N 18.124 -10.199 0.023 -1.978 1.286 -1.590 HO2 SDY 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 SDY C1 C2 SING N N 1 SDY C1 O1 SING N N 2 SDY C1 O5 SING N N 3 SDY C3 C2 SING N N 4 SDY C3 O3 SING N N 5 SDY C3 C4 SING N N 6 SDY C2 O2 SING N N 7 SDY C5 C4 SING N N 8 SDY C5 O5 SING N N 9 SDY C5 C6 SING N N 10 SDY C4 O4 SING N N 11 SDY O6 C6 SING N N 12 SDY C1 H1 SING N N 13 SDY C2 H2 SING N N 14 SDY C3 H3 SING N N 15 SDY C4 H4 SING N N 16 SDY O4 HO4 SING N N 17 SDY C5 H5 SING N N 18 SDY C6 H61 SING N N 19 SDY C6 H62 SING N N 20 SDY O6 HO6 SING N N 21 SDY O3 HO3 SING N N 22 SDY O1 HO1 SING N N 23 SDY O2 HO2 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 SDY InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1" SDY InChIKey InChI 1.03 WQZGKKKJIJFFOK-QBFJYBIGSA-N SDY SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O" SDY SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" SDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O" SDY SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)O)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 SDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)oxane-2,3,4,5-tetrol" SDY "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DTalpb SDY "COMMON NAME" GMML 1.0 b-D-talopyranose SDY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Talp SDY "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Tal # # 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 SDY "CARBOHYDRATE ISOMER" D PDB ? SDY "CARBOHYDRATE RING" pyranose PDB ? SDY "CARBOHYDRATE ANOMER" beta PDB ? SDY "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 SDY "Create component" 2020-03-06 RCSB SDY "Other modification" 2020-06-03 RCSB SDY "Other modification" 2020-06-10 RCSB SDY "Other modification" 2020-07-03 RCSB SDY "Modify component atom id" 2020-07-17 RCSB SDY "Initial release" 2020-07-29 RCSB ##