data_K99 # _chem_comp.id K99 _chem_comp.name "(2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H14 F2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-26 _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 288.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K99 _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 2XZK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K99 _pdbx_chem_comp_synonyms.name "(2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 K99 O1A O1A O 0 1 N N N 49.761 3.580 75.521 0.387 -2.131 -1.258 O1A K99 1 K99 C1 C1 C 0 1 N N N 49.924 2.380 75.202 1.394 -1.826 -0.665 C1 K99 2 K99 O1B O1B O 0 1 N N N 50.841 1.959 74.464 2.593 -2.186 -1.149 O1B K99 3 K99 C2 C2 C 0 1 N N R 48.934 1.322 75.754 1.305 -1.036 0.616 C2 K99 4 K99 C3 C3 C 0 1 N N R 47.690 1.973 76.397 2.367 0.067 0.610 C3 K99 5 K99 F1 F1 F 0 1 N N N 46.980 1.027 77.126 2.319 0.768 1.820 F1 K99 6 K99 C4 C4 C 0 1 N N R 46.776 2.600 75.334 2.087 1.028 -0.550 C4 K99 7 K99 O4 O4 O 0 1 N N N 45.595 3.118 75.959 3.029 2.102 -0.519 O4 K99 8 K99 O6 O6 O 0 1 N N N 48.504 0.394 74.710 0.008 -0.447 0.723 O6 K99 9 K99 C6 C6 C 0 1 N N S 47.684 0.969 73.643 -0.328 0.425 -0.359 C6 K99 10 K99 C5 C5 C 0 1 N N R 46.406 1.560 74.266 0.668 1.587 -0.404 C5 K99 11 K99 O5 O5 O 0 1 N N N 45.606 2.159 73.246 0.370 2.429 -1.519 O5 K99 12 K99 C7 C7 C 0 1 N N R 47.393 -0.103 72.574 -1.742 0.972 -0.153 C7 K99 13 K99 O7 O7 O 0 1 N N N 46.838 -1.257 73.224 -1.769 1.793 1.016 O7 K99 14 K99 C8 C8 C 0 1 N N R 48.641 -0.500 71.746 -2.719 -0.192 0.018 C8 K99 15 K99 O8 O8 O 0 1 N N N 49.496 0.638 71.525 -2.692 -1.013 -1.151 O8 K99 16 K99 C9 C9 C 0 1 N N N 48.294 -1.081 70.363 -4.133 0.355 0.224 C9 K99 17 K99 O9 O9 O 0 1 N N N 47.163 -1.955 70.414 -5.027 -0.725 0.499 O9 K99 18 K99 F2 F2 F 0 1 N N N 49.558 0.592 76.676 1.523 -1.887 1.705 F2 K99 19 K99 HO1B H1B H 0 0 N N N 51.386 2.687 74.189 2.600 -2.688 -1.976 HO1B K99 20 K99 H31 H3 H 0 1 N N N 48.036 2.772 77.069 3.354 -0.378 0.485 H31 K99 21 K99 H4 H4 H 0 1 N N N 47.311 3.425 74.841 2.174 0.493 -1.496 H4 K99 22 K99 HO4 HA H 0 1 N Y N 45.753 3.233 76.889 3.950 1.819 -0.600 HO4 K99 23 K99 H5 H5 H 0 1 N N N 45.829 0.755 74.744 0.597 2.164 0.518 H5 K99 24 K99 H6 H6 H 0 1 N N N 48.215 1.786 73.133 -0.285 -0.127 -1.298 H6 K99 25 K99 H7 H7 H 0 1 N N N 46.679 0.325 71.855 -2.031 1.566 -1.020 H7 K99 26 K99 HO5 HB H 0 1 N Y N 44.724 2.292 73.572 0.965 3.185 -1.612 HO5 K99 27 K99 HO7 HC H 0 1 N Y N 46.715 -1.951 72.587 -1.521 1.329 1.828 HO7 K99 28 K99 H8 H8 H 0 1 N N N 49.146 -1.273 72.344 -2.430 -0.785 0.885 H8 K99 29 K99 HO8 HD H 0 1 N Y N 49.684 1.059 72.355 -2.939 -0.549 -1.963 HO8 K99 30 K99 H91 H91C H 0 1 N N N 48.064 -0.249 69.681 -4.135 1.051 1.063 H91 K99 31 K99 H92 H92C H 0 1 N N N 49.158 -1.664 70.013 -4.457 0.874 -0.678 H92 K99 32 K99 HO9 H9 H 0 1 N N N 46.953 -2.149 71.320 -5.943 -0.451 0.641 HO9 K99 33 # # 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 K99 O1B C1 SING N N 1 K99 C1 O1A DOUB N N 2 K99 C1 C2 SING N N 3 K99 C2 C3 SING N N 4 K99 C2 O6 SING N N 5 K99 C2 F2 SING N N 6 K99 C3 F1 SING N N 7 K99 C3 C4 SING N N 8 K99 C4 O4 SING N N 9 K99 C4 C5 SING N N 10 K99 O6 C6 SING N N 11 K99 C6 C5 SING N N 12 K99 C6 C7 SING N N 13 K99 C5 O5 SING N N 14 K99 C7 O7 SING N N 15 K99 C7 C8 SING N N 16 K99 C8 O8 SING N N 17 K99 C8 C9 SING N N 18 K99 C9 O9 SING N N 19 K99 O1B HO1B SING N N 20 K99 C3 H31 SING N N 21 K99 C4 H4 SING N N 22 K99 O4 HO4 SING N N 23 K99 C5 H5 SING N N 24 K99 C6 H6 SING N N 25 K99 C7 H7 SING N N 26 K99 O5 HO5 SING N N 27 K99 O7 HO7 SING N N 28 K99 C8 H8 SING N N 29 K99 O8 HO8 SING N N 30 K99 C9 H91 SING N N 31 K99 C9 H92 SING N N 32 K99 O9 HO9 SING N N 33 # # 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 K99 SMILES_CANONICAL CACTVS 3.352 "OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O" K99 SMILES CACTVS 3.352 "OC[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1O)C(O)=O" K99 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)O)O)O)O)O" K99 SMILES "OpenEye OEToolkits" 1.6.1 "C(C(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)O)O)O)O" K99 InChI InChI 1.03 "InChI=1S/C9H14F2O8/c10-7-5(16)4(15)6(3(14)2(13)1-12)19-9(7,11)8(17)18/h2-7,12-16H,1H2,(H,17,18)/t2-,3-,4-,5-,6+,7-,9-/m1/s1" K99 InChIKey InChI 1.03 KSUIKNBQJWNZMW-AWLRDIFTSA-N # _pdbx_chem_comp_identifier.comp_id K99 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2R,3R,4R,5R,6S)-2,3-difluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]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 K99 "CARBOHYDRATE ISOMER" D PDB ? K99 "CARBOHYDRATE RING" pyranose PDB ? K99 "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 K99 "Create component" 2010-11-26 EBI K99 "Modify descriptor" 2011-06-04 RCSB K99 "Other modification" 2020-07-03 RCSB K99 "Modify name" 2020-07-17 RCSB K99 "Modify synonyms" 2020-07-17 RCSB K99 "Modify internal type" 2020-07-17 RCSB K99 "Modify linking type" 2020-07-17 RCSB K99 "Modify atom id" 2020-07-17 RCSB K99 "Modify component atom id" 2020-07-17 RCSB K99 "Modify leaving atom flag" 2020-07-17 RCSB ##