data_89Y # _chem_comp.id 89Y _chem_comp.name "(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-13 _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 148.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 89Y _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 5UHZ _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 89Y O2 O2 O 0 1 N N N 17.774 -24.952 9.948 -0.964 -1.907 0.133 O2 89Y 1 89Y C2 C2 C 0 1 N N R 17.188 -26.176 9.502 -0.631 -0.668 -0.495 C2 89Y 2 89Y C1 C1 C 0 1 N N N 16.709 -27.021 10.626 -1.676 0.380 -0.180 C1 89Y 3 89Y O1 O1 O 0 1 N N N 17.347 -27.231 11.644 -2.836 0.326 -0.511 O1 89Y 4 89Y O4 O4 O 0 1 N N N 15.397 -27.570 10.344 -1.121 1.378 0.523 O4 89Y 5 89Y C4 C4 C 0 1 N N N 15.005 -27.182 9.014 0.324 1.380 0.327 C4 89Y 6 89Y C3 C3 C 0 1 N N R 15.898 -25.977 8.685 0.683 -0.104 0.091 C3 89Y 7 89Y O3 O3 O 0 1 N N N 15.159 -24.848 9.169 1.010 -0.751 1.323 O3 89Y 8 89Y C5 C5 C 0 1 N N N 16.174 -25.753 7.195 1.832 -0.235 -0.911 C5 89Y 9 89Y O5 O5 O 0 1 N N N 17.331 -26.454 6.703 2.994 0.413 -0.390 O5 89Y 10 89Y H1 H1 H 0 1 N N N 17.990 -25.021 10.871 -1.805 -2.283 -0.161 H1 89Y 11 89Y H2 H2 H 0 1 N N N 17.908 -26.745 8.895 -0.540 -0.801 -1.573 H2 89Y 12 89Y H3 H3 H 0 1 N N N 13.943 -26.897 8.990 0.589 1.979 -0.545 H3 89Y 13 89Y H4 H4 H 0 1 N N N 15.181 -28.002 8.302 0.828 1.760 1.216 H4 89Y 14 89Y H5 H5 H 0 1 N N N 14.974 -24.963 10.094 1.776 -0.373 1.775 H5 89Y 15 89Y H6 H6 H 0 1 N N N 16.325 -24.676 7.029 2.049 -1.290 -1.080 H6 89Y 16 89Y H7 H7 H 0 1 N N N 15.296 -26.092 6.626 1.547 0.233 -1.853 H7 89Y 17 89Y H8 H8 H 0 1 N N N 17.443 -26.271 5.777 3.764 0.370 -0.974 H8 89Y 18 # # 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 89Y O5 C5 SING N N 1 89Y C5 C3 SING N N 2 89Y C3 C4 SING N N 3 89Y C3 O3 SING N N 4 89Y C3 C2 SING N N 5 89Y C4 O4 SING N N 6 89Y C2 O2 SING N N 7 89Y C2 C1 SING N N 8 89Y O4 C1 SING N N 9 89Y C1 O1 DOUB N N 10 89Y O2 H1 SING N N 11 89Y C2 H2 SING N N 12 89Y C4 H3 SING N N 13 89Y C4 H4 SING N N 14 89Y O3 H5 SING N N 15 89Y C5 H6 SING N N 16 89Y C5 H7 SING N N 17 89Y O5 H8 SING N N 18 # # 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 89Y SMILES ACDLabs 12.01 "OC1C(=O)OCC1(O)CO" 89Y InChI InChI 1.03 "InChI=1S/C5H8O5/c6-1-5(9)2-10-4(8)3(5)7/h3,6-7,9H,1-2H2/t3-,5+/m0/s1" 89Y InChIKey InChI 1.03 MTSAHRPUAGVYCZ-WVZVXSGGSA-N 89Y SMILES_CANONICAL CACTVS 3.385 "OC[C@@]1(O)COC(=O)[C@@H]1O" 89Y SMILES CACTVS 3.385 "OC[C]1(O)COC(=O)[CH]1O" 89Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@]([C@H](C(=O)O1)O)(CO)O" 89Y SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(=O)O1)O)(CO)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 89Y "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one" 89Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{R})-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-one" # # 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 89Y "CARBOHYDRATE ISOMER" D PDB ? 89Y "CARBOHYDRATE RING" furanose PDB ? 89Y "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 89Y "Create component" 2017-01-13 RCSB 89Y "Initial release" 2017-02-01 RCSB 89Y "Modify atom id" 2020-05-04 RCSB 89Y "Other modification" 2020-07-03 RCSB 89Y "Modify internal type" 2020-07-17 RCSB 89Y "Modify linking type" 2020-07-17 RCSB 89Y "Modify component atom id" 2020-07-17 RCSB ##