data_FKD # _chem_comp.id FKD _chem_comp.name "3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H15 F O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid; 3-deoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid; 3-deoxy-3-fluoro-D-erythro-manno-non-2-ulosonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-13 _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 286.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKD _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 2AGS _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 FKD "3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid" PDB ? 2 FKD "3-deoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid" PDB ? 3 FKD "3-deoxy-3-fluoro-D-erythro-manno-non-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 FKD O2 O2 O 0 1 N Y N 26.875 -2.795 6.698 1.336 0.928 1.823 O2 FKD 1 FKD C1 C1 C 0 1 N N N 27.155 -3.979 8.840 1.819 2.197 -0.153 C1 FKD 2 FKD F1 F1 F 0 1 N N N 25.349 -2.337 10.045 2.440 -0.248 -1.437 F1 FKD 3 FKD C2 C2 C 0 1 N N R 26.245 -3.168 7.930 1.375 0.865 0.396 C2 FKD 4 FKD C3 C3 C 0 1 N N R 25.676 -2.023 8.769 2.362 -0.221 -0.040 C3 FKD 5 FKD C4 C4 C 0 1 N N R 24.434 -1.461 8.094 1.872 -1.579 0.471 C4 FKD 6 FKD O4 O4 O 0 1 N N N 23.972 -0.321 8.796 2.748 -2.609 0.006 O4 FKD 7 FKD C5 C5 C 0 1 N N R 23.376 -2.539 7.941 0.458 -1.832 -0.059 C5 FKD 8 FKD O5 O5 O 0 1 N N N 22.223 -2.021 7.294 -0.037 -3.065 0.469 O5 FKD 9 FKD C6 C6 C 0 1 N N S 24.007 -3.685 7.130 -0.455 -0.684 0.378 C6 FKD 10 FKD O6 O6 O 0 1 N N N 25.211 -4.149 7.727 0.073 0.553 -0.104 O6 FKD 11 FKD C7 C7 C 0 1 N N R 23.060 -4.898 7.134 -1.857 -0.898 -0.197 C7 FKD 12 FKD O7 O7 O 0 1 N N N 22.840 -5.366 8.475 -1.771 -1.050 -1.616 O7 FKD 13 FKD C8 C8 C 0 1 N N R 23.663 -6.035 6.325 -2.735 0.310 0.135 C8 FKD 14 FKD O8 O8 O 0 1 N N N 23.814 -5.591 4.987 -2.820 0.461 1.553 O8 FKD 15 FKD C9 C9 C 0 1 N N N 22.724 -7.260 6.351 -4.136 0.095 -0.441 C9 FKD 16 FKD O9 O9 O 0 1 N N N 21.473 -6.892 5.807 -4.922 1.271 -0.233 O9 FKD 17 FKD O1A O1A O 0 1 N N N 27.292 -5.180 8.505 1.060 2.857 -0.822 O1A FKD 18 FKD O1B O1B O 0 1 N N N 27.800 -3.454 9.800 3.057 2.649 0.101 O1B FKD 19 FKD HO2 HO2 H 0 1 N Y N 26.266 -2.293 6.170 0.730 1.596 2.171 HO2 FKD 20 FKD H31 H3 H 0 1 N N N 26.431 -1.223 8.774 3.347 -0.007 0.376 H31 FKD 21 FKD H4 H4 H 0 1 N N N 24.729 -1.150 7.081 1.860 -1.576 1.561 H4 FKD 22 FKD HO4 HO4 H 0 1 N Y N 23.197 0.023 8.368 3.664 -2.508 0.298 HO4 FKD 23 FKD H5 H5 H 0 1 N N N 23.112 -2.921 8.938 0.480 -1.885 -1.147 H5 FKD 24 FKD HO5 HO5 H 0 1 N Y N 21.573 -2.708 7.207 0.497 -3.836 0.234 HO5 FKD 25 FKD H6 H6 H 0 1 N N N 24.177 -3.354 6.095 -0.510 -0.657 1.467 H6 FKD 26 FKD H7 H7 H 0 1 N N N 22.105 -4.601 6.676 -2.295 -1.796 0.238 H7 FKD 27 FKD HO7 HO7 H 0 1 N Y N 22.254 -6.114 8.458 -1.390 -0.286 -2.070 HO7 FKD 28 FKD H8 H8 H 0 1 N N N 24.635 -6.316 6.757 -2.297 1.208 -0.301 H8 FKD 29 FKD HO8 HO8 H 0 1 N Y N 24.190 -6.288 4.462 -3.202 -0.302 2.008 HO8 FKD 30 FKD H91 H9 H 0 1 N N N 23.162 -8.073 5.753 -4.063 -0.108 -1.509 H91 FKD 31 FKD H92 H9A H 0 1 N N N 22.589 -7.600 7.389 -4.608 -0.751 0.059 H92 FKD 32 FKD HO9 HO9 H 0 1 N Y N 20.889 -7.641 5.820 -5.824 1.206 -0.573 HO9 FKD 33 FKD HO1B HO1B H 0 0 N N N 28.371 -4.104 10.192 3.296 3.508 -0.272 HO1B FKD 34 # # 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 FKD O2 C2 SING N N 1 FKD O2 HO2 SING N N 2 FKD C2 C1 SING N N 3 FKD O1A C1 DOUB N N 4 FKD C1 O1B SING N N 5 FKD C3 F1 SING N N 6 FKD O6 C2 SING N N 7 FKD C2 C3 SING N N 8 FKD C4 C3 SING N N 9 FKD C3 H31 SING N N 10 FKD C5 C4 SING N N 11 FKD C4 O4 SING N N 12 FKD C4 H4 SING N N 13 FKD O4 HO4 SING N N 14 FKD C6 C5 SING N N 15 FKD O5 C5 SING N N 16 FKD C5 H5 SING N N 17 FKD O5 HO5 SING N N 18 FKD C6 C7 SING N N 19 FKD C6 O6 SING N N 20 FKD C6 H6 SING N N 21 FKD C8 C7 SING N N 22 FKD C7 O7 SING N N 23 FKD C7 H7 SING N N 24 FKD O7 HO7 SING N N 25 FKD O8 C8 SING N N 26 FKD C8 C9 SING N N 27 FKD C8 H8 SING N N 28 FKD O8 HO8 SING N N 29 FKD O9 C9 SING N N 30 FKD C9 H91 SING N N 31 FKD C9 H92 SING N N 32 FKD O9 HO9 SING N N 33 FKD O1B HO1B SING N N 34 # # 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 FKD SMILES ACDLabs 12.01 "O=C(O)C1(O)OC(C(O)C(O)C1F)C(O)C(O)CO" FKD InChI InChI 1.03 "InChI=1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1" FKD InChIKey InChI 1.03 KOWJBKIDVGQXJZ-QMFVTVPYSA-N FKD SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)([C@H](F)[C@H](O)[C@H]1O)C(O)=O" FKD SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH]1O[C](O)([CH](F)[CH](O)[CH]1O)C(O)=O" FKD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@](O1)(C(=O)O)O)F)O)O)O)O)O" FKD SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C1C(C(C(C(O1)(C(=O)O)O)F)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 FKD "SYSTEMATIC NAME" ACDLabs 12.01 "3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid" FKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4R,5R,6S)-3-fluoranyl-2,4,5-tris(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]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 FKD "CARBOHYDRATE ISOMER" L PDB ? FKD "CARBOHYDRATE RING" pyranose PDB ? FKD "CARBOHYDRATE ANOMER" alpha PDB ? FKD "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 FKD "Create component" 2005-09-13 RCSB FKD "Modify descriptor" 2011-06-04 RCSB FKD "Other modification" 2012-12-22 RCSB FKD "Other modification" 2020-07-03 RCSB FKD "Modify synonyms" 2020-07-17 RCSB FKD "Modify internal type" 2020-07-17 RCSB FKD "Modify linking type" 2020-07-17 RCSB FKD "Modify atom id" 2020-07-17 RCSB FKD "Modify component atom id" 2020-07-17 RCSB FKD "Modify leaving atom flag" 2020-07-17 RCSB ##