data_0WK # _chem_comp.id 0WK _chem_comp.name "1,5-anhydro-6-O-phosphono-D-glucitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-24 _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 244.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WK _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 4FPB _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 0WK C1 C1 C 0 1 N N N 3.207 -17.786 61.762 -2.141 -1.796 -0.214 C1 0WK 1 0WK C2 C2 C 0 1 N N S 3.976 -16.881 60.805 -3.291 -0.919 0.288 C2 0WK 2 0WK C3 C3 C 0 1 N N R 3.081 -15.797 60.197 -3.098 0.509 -0.232 C3 0WK 3 0WK C4 C4 C 0 1 N N S 1.769 -16.381 59.687 -1.730 1.026 0.224 C4 0WK 4 0WK C5 C5 C 0 1 N N R 1.121 -17.208 60.791 -0.640 0.073 -0.275 C5 0WK 5 0WK C6 C6 C 0 1 N N N -0.234 -17.763 60.358 0.724 0.550 0.227 C6 0WK 6 0WK O2 O2 O 0 1 N N N 5.034 -16.266 61.549 -4.533 -1.438 -0.192 O2 0WK 7 0WK O3 O3 O 0 1 N N N 3.747 -15.149 59.104 -4.127 1.351 0.290 O3 0WK 8 0WK O4 O4 O 0 1 N N N 0.896 -15.328 59.259 -1.508 2.330 -0.316 O4 0WK 9 0WK O5 O5 O 0 1 N N N 2.016 -18.268 61.138 -0.897 -1.243 0.219 O5 0WK 10 0WK O6 O6 O 0 1 N N N -0.938 -18.275 61.493 1.751 -0.270 -0.334 O6 0WK 11 0WK P P P 0 1 N N N -1.651 -17.306 62.570 3.315 -0.053 -0.021 P 0WK 12 0WK O1P O1P O 0 1 N N N -2.187 -16.155 61.753 3.694 1.342 -0.341 O1P 0WK 13 0WK O2P O2P O 0 1 N N N -2.725 -18.193 63.153 3.595 -0.340 1.539 O2P 0WK 14 0WK O3P O3P O 0 1 N N N -0.551 -16.912 63.531 4.188 -1.065 -0.918 O3P 0WK 15 0WK H1 H1 H 0 1 N N N 3.841 -18.640 62.042 -2.250 -2.803 0.188 H1 0WK 16 0WK H2A H2 H 0 1 N N N 2.939 -17.216 62.664 -2.162 -1.835 -1.303 H2A 0WK 17 0WK H2 H3 H 0 1 N N N 4.392 -17.494 59.992 -3.296 -0.913 1.378 H2 0WK 18 0WK H3 H4 H 0 1 N N N 2.852 -15.059 60.980 -3.143 0.510 -1.321 H3 0WK 19 0WK H4 H5 H 0 1 N N N 1.990 -17.046 58.839 -1.702 1.072 1.313 H4 0WK 20 0WK H5 H6 H 0 1 N N N 0.964 -16.557 61.664 -0.642 0.059 -1.365 H5 0WK 21 0WK H61 H7 H 0 1 N N N -0.825 -16.960 59.894 0.881 1.586 -0.075 H61 0WK 22 0WK H62 H8 H 0 1 N N N -0.080 -18.572 59.629 0.756 0.480 1.314 H62 0WK 23 0WK HO2 H9 H 0 1 N Y N 5.589 -16.939 61.926 -4.718 -2.342 0.095 HO2 0WK 24 0WK HO3 H10 H 0 1 N Y N 4.568 -14.779 59.407 -5.022 1.078 0.044 HO3 0WK 25 0WK HO4 H11 H 0 1 N Y N 0.081 -15.700 58.943 -2.165 2.986 -0.044 HO4 0WK 26 0WK H12 H12 H 0 1 N N N -3.580 -17.865 62.898 3.370 -1.237 1.820 H12 0WK 27 0WK H13 H13 H 0 1 N N N -0.381 -15.981 63.454 5.142 -0.990 -0.781 H13 0WK 28 # # 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 0WK O3 C3 SING N N 1 0WK O4 C4 SING N N 2 0WK C4 C3 SING N N 3 0WK C4 C5 SING N N 4 0WK C3 C2 SING N N 5 0WK C6 C5 SING N N 6 0WK C6 O6 SING N N 7 0WK C5 O5 SING N N 8 0WK C2 O2 SING N N 9 0WK C2 C1 SING N N 10 0WK O5 C1 SING N N 11 0WK O6 P SING N N 12 0WK O1P P DOUB N N 13 0WK P O2P SING N N 14 0WK P O3P SING N N 15 0WK C1 H1 SING N N 16 0WK C1 H2A SING N N 17 0WK C2 H2 SING N N 18 0WK C3 H3 SING N N 19 0WK C4 H4 SING N N 20 0WK C5 H5 SING N N 21 0WK C6 H61 SING N N 22 0WK C6 H62 SING N N 23 0WK O2 HO2 SING N N 24 0WK O3 HO3 SING N N 25 0WK O4 HO4 SING N N 26 0WK O2P H12 SING N N 27 0WK O3P H13 SING N N 28 # # 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 0WK SMILES ACDLabs 12.01 "O=P(O)(O)OCC1OCC(O)C(O)C1O" 0WK InChI InChI 1.03 "InChI=1S/C6H13O8P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+,6+/m0/s1" 0WK InChIKey InChI 1.03 KAJAXXUCVJFKFM-SLPGGIOYSA-N 0WK SMILES_CANONICAL CACTVS 3.370 "O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" 0WK SMILES CACTVS 3.370 "O[CH]1CO[CH](CO[P](O)(O)=O)[CH](O)[CH]1O" 0WK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O" 0WK SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C(O1)COP(=O)(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 0WK "SYSTEMATIC NAME" ACDLabs 12.01 "1,5-anhydro-6-O-phosphono-D-glucitol" 0WK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate" 0WK "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 D-1-deoxy-Glcp6PO3 # # 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 0WK "CARBOHYDRATE ISOMER" D PDB ? 0WK "CARBOHYDRATE RING" pyranose PDB ? 0WK "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 0WK "Create component" 2012-07-24 RCSB 0WK "Initial release" 2013-07-03 RCSB 0WK "Other modification" 2020-07-03 RCSB 0WK "Modify internal type" 2020-07-17 RCSB 0WK "Modify linking type" 2020-07-17 RCSB 0WK "Modify atom id" 2020-07-17 RCSB 0WK "Modify component atom id" 2020-07-17 RCSB 0WK "Modify leaving atom flag" 2020-07-17 RCSB ##