data_A0K # _chem_comp.id A0K _chem_comp.name "1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H18 O8" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol; 1,3-dihydroxypropan-2-yl alpha-D-glucoside; 1,3-dihydroxypropan-2-yl D-glucoside; 1,3-dihydroxypropan-2-yl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-08 _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 254.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0K _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 5ONT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 A0K "(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol" PDB ? 2 A0K "1,3-dihydroxypropan-2-yl alpha-D-glucoside" PDB ? 3 A0K "1,3-dihydroxypropan-2-yl D-glucoside" PDB ? 4 A0K "1,3-dihydroxypropan-2-yl glucoside" 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 A0K C10 C10 C 0 1 N N N 33.950 22.910 31.248 -3.309 -1.260 -0.004 C10 A0K 1 A0K C6 C01 C 0 1 N N N 36.201 18.470 33.928 1.171 2.694 -0.341 C6 A0K 2 A0K C5 C02 C 0 1 N N R 35.600 19.878 34.163 0.877 1.208 -0.122 C5 A0K 3 A0K C4 C03 C 0 1 N N S 36.224 20.547 35.413 2.153 0.498 0.338 C4 A0K 4 A0K C3 C04 C 0 1 N N S 35.413 21.797 35.794 1.867 -0.998 0.497 C3 A0K 5 A0K C2 C05 C 0 1 N N R 33.914 21.578 35.828 1.342 -1.550 -0.832 C2 A0K 6 A0K C1 C06 C 0 1 N N S 33.480 20.963 34.487 0.097 -0.761 -1.247 C1 A0K 7 A0K C09 C09 C 0 1 N N N 33.520 21.692 32.095 -2.205 -0.433 -0.665 C09 A0K 8 A0K C12 C12 C 0 1 N N N 32.057 21.347 31.860 -2.332 1.028 -0.229 C12 A0K 9 A0K O5 O07 O 0 1 N N N 34.170 19.731 34.256 0.426 0.626 -1.347 O5 A0K 10 A0K O1 O08 O 0 1 N N N 33.722 21.950 33.475 -0.928 -0.939 -0.268 O1 A0K 11 A0K O11 O11 O 0 1 N N N 35.333 23.175 31.325 -3.256 -1.082 1.412 O11 A0K 12 A0K O13 O13 O 0 1 N N N 31.679 21.998 30.687 -2.322 1.102 1.198 O13 A0K 13 A0K O2 O15 O 0 1 N N N 33.209 22.784 36.045 1.003 -2.930 -0.675 O2 A0K 14 A0K O3 O16 O 0 1 N N N 35.852 22.392 36.989 3.070 -1.680 0.856 O3 A0K 15 A0K O4 O17 O 0 1 N N N 37.581 20.860 35.108 2.575 1.039 1.592 O4 A0K 16 A0K O6 O18 O 0 1 N N N 36.000 17.622 35.045 -0.043 3.377 -0.659 O6 A0K 17 A0K H1A H1 H 0 1 N N N 33.403 23.795 31.605 -4.280 -0.932 -0.375 H1A A0K 18 A0K H2A H2 H 0 1 N N N 33.688 22.716 30.197 -3.166 -2.314 -0.243 H2A A0K 19 A0K H61 H3 H 0 1 N N N 35.720 18.020 33.047 1.599 3.117 0.568 H61 A0K 20 A0K H62 H4 H 0 1 N N N 37.281 18.569 33.745 1.878 2.807 -1.163 H62 A0K 21 A0K H5 H5 H 0 1 N N N 35.845 20.500 33.289 0.105 1.098 0.639 H5 A0K 22 A0K H4 H6 H 0 1 N N N 36.180 19.833 36.248 2.938 0.642 -0.404 H4 A0K 23 A0K H3 H7 H 0 1 N N N 35.592 22.523 34.987 1.117 -1.145 1.275 H3 A0K 24 A0K H2 H8 H 0 1 N N N 33.683 20.859 36.628 2.111 -1.449 -1.597 H2 A0K 25 A0K H1 H9 H 0 1 N N N 32.399 20.765 34.544 -0.256 -1.122 -2.213 H1 A0K 26 A0K H10 H10 H 0 1 N N N 34.131 20.831 31.786 -2.300 -0.499 -1.749 H10 A0K 27 A0K H11 H11 H 0 1 N N N 31.444 21.698 32.703 -1.494 1.600 -0.628 H11 A0K 28 A0K H12 H12 H 0 1 N N N 31.937 20.260 31.746 -3.266 1.440 -0.609 H12 A0K 29 A0K H13 H13 H 0 1 N N N 35.542 23.930 30.788 -3.929 -1.578 1.897 H13 A0K 30 A0K H14 H14 H 0 1 N N N 30.767 21.810 30.500 -2.400 2.001 1.546 H14 A0K 31 A0K HO2 H15 H 0 1 N Y N 33.477 23.164 36.873 0.663 -3.345 -1.480 HO2 A0K 32 A0K HO3 H16 H 0 1 N Y N 35.320 23.156 37.177 2.962 -2.634 0.973 HO3 A0K 33 A0K HO4 H17 H 0 1 N Y N 37.988 21.273 35.861 3.379 0.635 1.944 HO4 A0K 34 A0K HO6 H18 H 0 1 N Y N 36.379 16.769 34.868 0.067 4.326 -0.811 HO6 A0K 35 # # 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 A0K O13 C12 SING N N 1 A0K C10 O11 SING N N 2 A0K C10 C09 SING N N 3 A0K C12 C09 SING N N 4 A0K C09 O1 SING N N 5 A0K O1 C1 SING N N 6 A0K C6 C5 SING N N 7 A0K C6 O6 SING N N 8 A0K C5 O5 SING N N 9 A0K C5 C4 SING N N 10 A0K O5 C1 SING N N 11 A0K C1 C2 SING N N 12 A0K O4 C4 SING N N 13 A0K C4 C3 SING N N 14 A0K C3 C2 SING N N 15 A0K C3 O3 SING N N 16 A0K C2 O2 SING N N 17 A0K C10 H1A SING N N 18 A0K C10 H2A SING N N 19 A0K C6 H61 SING N N 20 A0K C6 H62 SING N N 21 A0K C5 H5 SING N N 22 A0K C4 H4 SING N N 23 A0K C3 H3 SING N N 24 A0K C2 H2 SING N N 25 A0K C1 H1 SING N N 26 A0K C09 H10 SING N N 27 A0K C12 H11 SING N N 28 A0K C12 H12 SING N N 29 A0K O11 H13 SING N N 30 A0K O13 H14 SING N N 31 A0K O2 HO2 SING N N 32 A0K O3 HO3 SING N N 33 A0K O4 HO4 SING N N 34 A0K O6 HO6 SING N N 35 # # 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 A0K InChI InChI 1.03 "InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1" A0K InChIKey InChI 1.03 AQTKXCPRNZDOJU-ZEBDFXRSSA-N A0K SMILES_CANONICAL CACTVS 3.385 "OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" A0K SMILES CACTVS 3.385 "OCC(CO)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" A0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O" A0K SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)OC(CO)CO)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id A0K _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~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id A0K _pdbx_chem_comp_related.related_comp_id GLC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 A0K C6 GLC C6 "Carbohydrate core" 2 A0K C5 GLC C5 "Carbohydrate core" 3 A0K C4 GLC C4 "Carbohydrate core" 4 A0K C3 GLC C3 "Carbohydrate core" 5 A0K C2 GLC C2 "Carbohydrate core" 6 A0K C1 GLC C1 "Carbohydrate core" 7 A0K O5 GLC O5 "Carbohydrate core" 8 A0K O1 GLC O1 "Carbohydrate core" 9 A0K O2 GLC O2 "Carbohydrate core" 10 A0K O3 GLC O3 "Carbohydrate core" 11 A0K O4 GLC O4 "Carbohydrate core" 12 A0K O6 GLC O6 "Carbohydrate core" 13 A0K HO2 GLC HO2 "Carbohydrate core" 14 A0K HO3 GLC HO3 "Carbohydrate core" 15 A0K HO4 GLC HO4 "Carbohydrate core" 16 A0K HO6 GLC HO6 "Carbohydrate core" 17 A0K H61 GLC H61 "Carbohydrate core" 18 A0K H62 GLC H62 "Carbohydrate core" 19 A0K H5 GLC H5 "Carbohydrate core" 20 A0K H4 GLC H4 "Carbohydrate core" 21 A0K H3 GLC H3 "Carbohydrate core" 22 A0K H2 GLC H2 "Carbohydrate core" 23 A0K H1 GLC H1 "Carbohydrate core" # # 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 A0K "CARBOHYDRATE ISOMER" D PDB ? A0K "CARBOHYDRATE RING" pyranose PDB ? A0K "CARBOHYDRATE ANOMER" alpha PDB ? A0K "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 A0K "Create component" 2017-08-08 EBI A0K "Initial release" 2018-08-29 RCSB A0K "Other modification" 2020-07-03 RCSB A0K "Modify parent residue" 2020-07-17 RCSB A0K "Modify name" 2020-07-17 RCSB A0K "Modify synonyms" 2020-07-17 RCSB A0K "Modify internal type" 2020-07-17 RCSB A0K "Modify linking type" 2020-07-17 RCSB A0K "Modify atom id" 2020-07-17 RCSB A0K "Modify component atom id" 2020-07-17 RCSB A0K "Modify leaving atom flag" 2020-07-17 RCSB ##