data_KO1 # _chem_comp.id KO1 _chem_comp.name "D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-glycero-alpha-D-talo-oct-2-ulosonic acid; D-glycero-D-talo-oct-2-ulosonic acid; D-glycero-talo-oct-2-ulosonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-15 _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 254.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KO1 _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 2R23 _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 KO1 "D-glycero-alpha-D-talo-oct-2-ulosonic acid" PDB ? 2 KO1 "D-glycero-D-talo-oct-2-ulosonic acid" PDB ? 3 KO1 "D-glycero-talo-oct-2-ulosonic acid" 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 KO1 O1B OA1 O 0 1 N N N -10.560 0.960 65.832 2.379 1.627 1.464 O1B KO1 1 KO1 C1 C1 C 0 1 N N N -9.427 0.411 65.899 2.097 1.671 0.152 C1 KO1 2 KO1 O1A O1B O 0 1 N N N -9.298 -0.812 65.823 2.558 2.550 -0.536 O1A KO1 3 KO1 C2 C2 C 0 1 N N R -8.161 1.282 66.063 1.207 0.621 -0.462 C2 KO1 4 KO1 O6 O6 O 0 1 N N N -8.635 2.732 66.373 -0.109 0.733 0.085 O6 KO1 5 KO1 C6 C6 C 0 1 N N R -7.432 3.630 66.543 -1.045 -0.204 -0.452 C6 KO1 6 KO1 C7 C7 C 0 1 N N R -8.047 4.954 67.087 -2.418 0.027 0.183 C7 KO1 7 KO1 C8 C8 C 0 1 N N N -8.762 4.780 68.443 -2.889 1.450 -0.123 C8 KO1 8 KO1 O8 O8 O 0 1 N N N -7.625 4.707 69.332 -4.115 1.705 0.565 O8 KO1 9 KO1 O7 O7 O 0 1 N N N -6.959 5.866 67.079 -3.354 -0.910 -0.353 O7 KO1 10 KO1 C5 C5 C 0 1 N N R -6.696 3.730 65.205 -0.573 -1.627 -0.144 C5 KO1 11 KO1 O5 O5 O 0 1 N N N -7.597 4.225 64.198 -0.532 -1.822 1.271 O5 KO1 12 KO1 C4 C4 C 0 1 N N S -6.204 2.315 64.799 0.827 -1.831 -0.731 C4 KO1 13 KO1 O4 O4 O 0 1 N N N -5.567 2.404 63.546 1.305 -3.133 -0.388 O4 KO1 14 KO1 C3 C3 C 0 1 N N S -7.336 1.244 64.735 1.769 -0.769 -0.155 C3 KO1 15 KO1 O3 O3 O 0 1 N N N -8.321 1.495 63.753 1.874 -0.940 1.260 O3 KO1 16 KO1 O2 O2 O 0 1 N Y N -7.193 0.893 67.099 1.152 0.812 -1.878 O2 KO1 17 KO1 HO1B HOA1 H 0 0 N N N -11.229 0.294 65.721 2.954 2.322 1.812 HO1B KO1 18 KO1 H6 H6 H 0 1 N N N -6.656 3.280 67.240 -1.116 -0.069 -1.531 H6 KO1 19 KO1 H7 H7 H 0 1 N N N -8.873 5.333 66.467 -2.347 -0.108 1.262 H7 KO1 20 KO1 H81 H8 H 0 1 N N N -9.430 5.621 68.680 -2.132 2.162 0.207 H81 KO1 21 KO1 H82 H8A H 0 1 N N N -9.436 3.912 68.494 -3.045 1.558 -1.197 H82 KO1 22 KO1 HO8 HO8 H 0 1 N Y N -6.824 4.691 68.822 -4.473 2.591 0.416 HO8 KO1 23 KO1 HO7 HO7 H 0 1 N Y N -6.723 6.070 66.182 -3.468 -0.847 -1.312 HO7 KO1 24 KO1 H5 H5 H 0 1 N N N -5.841 4.415 65.299 -1.263 -2.344 -0.590 H5 KO1 25 KO1 HO5 HO5 H 0 1 N Y N -8.463 4.334 64.573 -0.241 -2.704 1.538 HO5 KO1 26 KO1 H4 H4 H 0 1 N N N -5.511 1.977 65.584 0.786 -1.732 -1.816 H4 KO1 27 KO1 HO4 HO4 H 0 1 N Y N -6.222 2.424 62.858 2.188 -3.330 -0.728 HO4 KO1 28 KO1 H31 H3 H 0 1 N N N -6.807 0.302 64.528 2.755 -0.872 -0.609 H31 KO1 29 KO1 HO3 HO3 H 0 1 N N N -9.174 1.551 64.167 2.452 -0.297 1.692 HO3 KO1 30 KO1 HO2 HO2 H 0 1 N Y N -6.330 0.809 66.711 0.805 1.673 -2.145 HO2 KO1 31 # # 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 KO1 O1B C1 SING N N 1 KO1 O1B HO1B SING N N 2 KO1 O1A C1 DOUB N N 3 KO1 C1 C2 SING N N 4 KO1 C3 C2 SING N N 5 KO1 C2 O6 SING N N 6 KO1 C2 O2 SING N N 7 KO1 O6 C6 SING N N 8 KO1 C5 C6 SING N N 9 KO1 C6 C7 SING N N 10 KO1 C6 H6 SING N N 11 KO1 O7 C7 SING N N 12 KO1 C7 C8 SING N N 13 KO1 C7 H7 SING N N 14 KO1 C8 O8 SING N N 15 KO1 C8 H81 SING N N 16 KO1 C8 H82 SING N N 17 KO1 O8 HO8 SING N N 18 KO1 O7 HO7 SING N N 19 KO1 O5 C5 SING N N 20 KO1 C4 C5 SING N N 21 KO1 C5 H5 SING N N 22 KO1 O5 HO5 SING N N 23 KO1 O4 C4 SING N N 24 KO1 C3 C4 SING N N 25 KO1 C4 H4 SING N N 26 KO1 O4 HO4 SING N N 27 KO1 O3 C3 SING N N 28 KO1 C3 H31 SING N N 29 KO1 O3 HO3 SING N N 30 KO1 O2 HO2 SING N N 31 # # 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 KO1 SMILES ACDLabs 10.04 "O=C(O)C1(O)OC(C(O)CO)C(O)C(O)C1O" KO1 SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@H]1O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O" KO1 SMILES CACTVS 3.341 "OC[CH](O)[CH]1O[C](O)([CH](O)[CH](O)[CH]1O)C(O)=O" KO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H]([C@@](O1)(C(=O)O)O)O)O)O)O)O" KO1 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C1C(C(C(C(O1)(C(=O)O)O)O)O)O)O)O" KO1 InChI InChI 1.03 "InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1" KO1 InChIKey InChI 1.03 GQQWVQCNFJXTNV-CXERMUKYSA-N # # 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 KO1 "SYSTEMATIC NAME" ACDLabs 10.04 "D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid" KO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,3,4,5-tetrahydroxy-oxane-2-carboxylic acid" # # 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 KO1 "CARBOHYDRATE ISOMER" D PDB ? KO1 "CARBOHYDRATE RING" pyranose PDB ? KO1 "CARBOHYDRATE ANOMER" alpha PDB ? KO1 "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 KO1 "Create component" 2008-01-15 RCSB KO1 "Modify descriptor" 2011-06-04 RCSB KO1 "Other modification" 2020-07-03 RCSB KO1 "Modify synonyms" 2020-07-17 RCSB KO1 "Modify linking type" 2020-07-17 RCSB KO1 "Modify atom id" 2020-07-17 RCSB KO1 "Modify component atom id" 2020-07-17 RCSB KO1 "Modify leaving atom flag" 2020-07-17 RCSB ##