data_6KS # _chem_comp.id 6KS _chem_comp.name "heptyl 2-fluoro-alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H25 F O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-Fluoro-Heptylmannoside; heptyl 2-fluoro-alpha-D-mannoside; heptyl 2-fluoro-D-mannoside; heptyl 2-fluoro-mannoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-27 _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 280.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KS _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 5L4U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 6KS 2-Fluoro-Heptylmannoside PDB ? 2 6KS "heptyl 2-fluoro-alpha-D-mannoside" PDB ? 3 6KS "heptyl 2-fluoro-D-mannoside" PDB ? 4 6KS "heptyl 2-fluoro-mannoside" 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 6KS C4 C4 C 0 1 N N S -21.335 -6.778 -11.616 -3.289 0.507 -0.710 C4 6KS 1 6KS C5 C5 C 0 1 N N R -21.604 -5.563 -12.515 -2.079 1.179 -0.055 C5 6KS 2 6KS C6 C6 C 0 1 N N N -22.788 -4.737 -12.030 -2.382 2.661 0.175 C6 6KS 3 6KS C3 C3 C 0 1 N N S -20.106 -7.518 -12.148 -3.002 -0.988 -0.883 C3 6KS 4 6KS CAR CAR C 0 1 N N N -22.479 -4.457 -22.310 8.251 0.318 -0.219 CAR 6KS 5 6KS CAQ CAQ C 0 1 N N N -22.072 -5.394 -21.186 6.949 -0.187 -0.844 CAQ 6KS 6 6KS CAP CAP C 0 1 N N N -21.594 -4.592 -19.973 5.794 0.035 0.134 CAP 6KS 7 6KS CAO CAO C 0 1 N N N -21.061 -5.558 -18.931 4.492 -0.470 -0.491 CAO 6KS 8 6KS CAN CAN C 0 1 N N N -21.157 -4.957 -17.538 3.337 -0.248 0.487 CAN 6KS 9 6KS CAM CAM C 0 1 N N N -20.152 -5.660 -16.640 2.035 -0.753 -0.138 CAM 6KS 10 6KS CAL CAL C 0 1 N N N -19.896 -4.853 -15.356 0.879 -0.531 0.840 CAL 6KS 11 6KS O1 O1 O 0 1 N N N -19.434 -5.812 -14.393 -0.336 -1.003 0.257 O1 6KS 12 6KS C1 C1 C 0 1 N N S -19.266 -5.363 -13.063 -1.484 -0.841 1.093 C1 6KS 13 6KS O5 O5 O 0 1 N N N -20.447 -4.699 -12.550 -1.806 0.547 1.197 O5 6KS 14 6KS C2 C2 C 0 1 N N S -18.911 -6.570 -12.213 -2.670 -1.594 0.484 C2 6KS 15 6KS F2 F2 F 0 1 N N N -18.559 -6.084 -11.058 -3.779 -1.480 1.328 F2 6KS 16 6KS O3 O3 O 0 1 N N N -19.813 -8.668 -11.344 -4.153 -1.637 -1.426 O3 6KS 17 6KS O4 O4 O 0 1 N N N -22.457 -7.652 -11.640 -3.530 1.098 -1.988 O4 6KS 18 6KS O6 O6 O 0 1 N N N -22.445 -4.090 -10.801 -1.214 3.312 0.678 O6 6KS 19 6KS H4 H1 H 0 1 N N N -21.133 -6.431 -10.592 -4.166 0.638 -0.077 H4 6KS 20 6KS H5 H2 H 0 1 N N N -21.824 -5.925 -13.530 -1.212 1.082 -0.709 H5 6KS 21 6KS H61 H3 H 0 1 N N N -23.041 -3.979 -12.786 -2.678 3.122 -0.767 H61 6KS 22 6KS H62 H4 H 0 1 N N N -23.654 -5.396 -11.868 -3.192 2.758 0.898 H62 6KS 23 6KS H3 H5 H 0 1 N N N -20.330 -7.846 -13.174 -2.156 -1.121 -1.558 H3 6KS 24 6KS H6 H6 H 0 1 N N N -22.820 -5.046 -23.174 9.074 0.160 -0.916 H6 6KS 25 6KS H7 H7 H 0 1 N N N -23.295 -3.805 -21.966 8.160 1.382 -0.000 H7 6KS 26 6KS H8 H8 H 0 1 N N N -21.617 -3.841 -22.604 8.446 -0.228 0.704 H8 6KS 27 6KS H9 H9 H 0 1 N N N -22.936 -6.010 -20.896 6.754 0.358 -1.767 H9 6KS 28 6KS H10 H10 H 0 1 N N N -21.257 -6.046 -21.534 7.040 -1.251 -1.063 H10 6KS 29 6KS H11 H11 H 0 1 N N N -20.796 -3.899 -20.278 5.989 -0.511 1.057 H11 6KS 30 6KS H12 H12 H 0 1 N N N -22.435 -4.020 -19.552 5.703 1.099 0.353 H12 6KS 31 6KS H13 H13 H 0 1 N N N -21.651 -6.486 -18.965 4.297 0.075 -1.414 H13 6KS 32 6KS H14 H14 H 0 1 N N N -20.008 -5.784 -19.154 4.583 -1.534 -0.710 H14 6KS 33 6KS H15 H15 H 0 1 N N N -20.928 -3.882 -17.581 3.532 -0.794 1.410 H15 6KS 34 6KS H16 H16 H 0 1 N N N -22.173 -5.100 -17.141 3.246 0.816 0.706 H16 6KS 35 6KS H17 H17 H 0 1 N N N -20.544 -6.651 -16.369 1.839 -0.208 -1.061 H17 6KS 36 6KS H18 H18 H 0 1 N N N -19.204 -5.778 -17.185 2.126 -1.817 -0.357 H18 6KS 37 6KS H19 H19 H 0 1 N N N -19.130 -4.083 -15.531 1.075 -1.076 1.763 H19 6KS 38 6KS H20 H20 H 0 1 N N N -20.824 -4.375 -15.009 0.789 0.533 1.059 H20 6KS 39 6KS H1 H21 H 0 1 N N N -18.420 -4.661 -13.022 -1.270 -1.240 2.085 H1 6KS 40 6KS H2 H22 H 0 1 N N N -18.078 -7.100 -12.697 -2.410 -2.646 0.363 H2 6KS 41 6KS HO3 H23 H 0 1 N Y N -20.571 -9.240 -11.320 -4.042 -2.588 -1.562 HO3 6KS 42 6KS HO4 H24 H 0 1 N Y N -22.287 -8.402 -11.083 -4.283 0.719 -2.462 HO4 6KS 43 6KS HO6 H25 H 0 1 N Y N -23.183 -3.574 -10.497 -1.332 4.257 0.848 HO6 6KS 44 # # 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 6KS CAR CAQ SING N N 1 6KS CAQ CAP SING N N 2 6KS CAP CAO SING N N 3 6KS CAO CAN SING N N 4 6KS CAN CAM SING N N 5 6KS CAM CAL SING N N 6 6KS CAL O1 SING N N 7 6KS O1 C1 SING N N 8 6KS C1 O5 SING N N 9 6KS C1 C2 SING N N 10 6KS O5 C5 SING N N 11 6KS C5 C6 SING N N 12 6KS C5 C4 SING N N 13 6KS C2 C3 SING N N 14 6KS C2 F2 SING N N 15 6KS C3 C4 SING N N 16 6KS C3 O3 SING N N 17 6KS C6 O6 SING N N 18 6KS O4 C4 SING N N 19 6KS C4 H4 SING N N 20 6KS C5 H5 SING N N 21 6KS C6 H61 SING N N 22 6KS C6 H62 SING N N 23 6KS C3 H3 SING N N 24 6KS CAR H6 SING N N 25 6KS CAR H7 SING N N 26 6KS CAR H8 SING N N 27 6KS CAQ H9 SING N N 28 6KS CAQ H10 SING N N 29 6KS CAP H11 SING N N 30 6KS CAP H12 SING N N 31 6KS CAO H13 SING N N 32 6KS CAO H14 SING N N 33 6KS CAN H15 SING N N 34 6KS CAN H16 SING N N 35 6KS CAM H17 SING N N 36 6KS CAM H18 SING N N 37 6KS CAL H19 SING N N 38 6KS CAL H20 SING N N 39 6KS C1 H1 SING N N 40 6KS C2 H2 SING N N 41 6KS O3 HO3 SING N N 42 6KS O4 HO4 SING N N 43 6KS O6 HO6 SING N N 44 # # 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 6KS InChI InChI 1.03 "InChI=1S/C13H25FO5/c1-2-3-4-5-6-7-18-13-10(14)12(17)11(16)9(8-15)19-13/h9-13,15-17H,2-8H2,1H3/t9-,10+,11-,12-,13+/m1/s1" 6KS InChIKey InChI 1.03 UNCNEFLGGSGWLT-MLGHIDQZSA-N 6KS SMILES_CANONICAL CACTVS 3.385 "CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F" 6KS SMILES CACTVS 3.385 "CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1F" 6KS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F" 6KS SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCCOC1C(C(C(C(O1)CO)O)O)F" # _pdbx_chem_comp_identifier.comp_id 6KS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{S},6~{S})-5-fluoranyl-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol" # # 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 6KS "CARBOHYDRATE ISOMER" D PDB ? 6KS "CARBOHYDRATE RING" pyranose PDB ? 6KS "CARBOHYDRATE ANOMER" alpha PDB ? 6KS "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 6KS "Create component" 2016-05-27 EBI 6KS "Other modification" 2016-06-02 RCSB 6KS "Initial release" 2017-06-21 RCSB 6KS "Other modification" 2020-07-03 RCSB 6KS "Modify name" 2020-07-17 RCSB 6KS "Modify synonyms" 2020-07-17 RCSB 6KS "Modify internal type" 2020-07-17 RCSB 6KS "Modify linking type" 2020-07-17 RCSB 6KS "Modify atom id" 2020-07-17 RCSB 6KS "Modify component atom id" 2020-07-17 RCSB 6KS "Modify leaving atom flag" 2020-07-17 RCSB ##