data_6K3 # _chem_comp.id 6K3 _chem_comp.name "heptyl 4-deoxy-4-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 ;4-Fluoro-Heptylmannoside; heptyl 4-deoxy-4-fluoro-alpha-D-mannoside; heptyl 4-deoxy-4-fluoro-D-mannoside; heptyl 4-deoxy-4-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 6K3 _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 5L4Y _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 6K3 4-Fluoro-Heptylmannoside PDB ? 2 6K3 "heptyl 4-deoxy-4-fluoro-alpha-D-mannoside" PDB ? 3 6K3 "heptyl 4-deoxy-4-fluoro-D-mannoside" PDB ? 4 6K3 "heptyl 4-deoxy-4-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 6K3 C4 C4 C 0 1 N N S -21.239 -6.660 -11.713 -3.298 0.472 -0.672 C4 6K3 1 6K3 C5 C5 C 0 1 N N R -21.521 -5.372 -12.488 -2.089 1.143 -0.014 C5 6K3 2 6K3 C6 C6 C 0 1 N N N -22.725 -4.670 -11.878 -2.399 2.621 0.235 C6 6K3 3 6K3 C3 C3 C 0 1 N N R -19.915 -7.294 -12.145 -3.002 -1.019 -0.863 C3 6K3 4 6K3 CAR CAR C 0 1 N N N -22.609 -4.377 -22.163 8.245 0.350 -0.235 CAR 6K3 5 6K3 CAQ CAQ C 0 1 N N N -22.082 -5.241 -21.031 6.944 -0.157 -0.860 CAQ 6K3 6 6K3 CAP CAP C 0 1 N N N -21.512 -4.346 -19.935 5.792 0.047 0.126 CAP 6K3 7 6K3 CAO CAO C 0 1 N N N -21.263 -5.190 -18.698 4.490 -0.459 -0.499 CAO 6K3 8 6K3 CAN CAN C 0 1 N N N -20.839 -4.297 -17.522 3.338 -0.255 0.487 CAN 6K3 9 6K3 CAM CAM C 0 1 N N N -20.164 -5.188 -16.494 2.036 -0.761 -0.138 CAM 6K3 10 6K3 CAL CAL C 0 1 N N N -19.677 -4.404 -15.271 0.884 -0.558 0.848 CAL 6K3 11 6K3 O1 O1 O 0 1 N N N -19.221 -5.409 -14.344 -0.331 -1.030 0.265 O1 6K3 12 6K3 C1 C1 C 0 1 N N S -19.160 -5.049 -12.956 -1.476 -0.885 1.108 C1 6K3 13 6K3 O5 O5 O 0 1 N N N -20.390 -4.489 -12.442 -1.806 0.500 1.230 O5 6K3 14 6K3 O6 O6 O 0 1 N N N -22.340 -4.039 -10.631 -1.234 3.274 0.741 O6 6K3 15 6K3 F4 F4 F 0 1 N N N -22.189 -7.583 -11.996 -3.543 1.064 -1.915 F4 6K3 16 6K3 O3 O3 O 0 1 N N N -19.639 -8.362 -11.258 -4.152 -1.668 -1.408 O3 6K3 17 6K3 C2 C2 C 0 1 N N S -18.776 -6.261 -12.135 -2.660 -1.639 0.496 C2 6K3 18 6K3 O2 O2 O 0 1 N N N -18.506 -5.779 -10.818 -3.790 -1.539 1.365 O2 6K3 19 6K3 H4 H1 H 0 1 N N N -21.197 -6.433 -10.637 -4.173 0.590 -0.032 H4 6K3 20 6K3 H5 H2 H 0 1 N N N -21.753 -5.632 -13.531 -1.224 1.060 -0.672 H5 6K3 21 6K3 H61 H3 H 0 1 N N N -23.095 -3.905 -12.576 -2.702 3.091 -0.701 H61 6K3 22 6K3 H62 H4 H 0 1 N N N -23.519 -5.406 -11.686 -3.208 2.705 0.961 H62 6K3 23 6K3 H3 H5 H 0 1 N N N -20.029 -7.675 -13.171 -2.157 -1.139 -1.541 H3 6K3 24 6K3 H6 H6 H 0 1 N N N -23.021 -5.020 -22.955 8.149 1.410 -0.003 H6 6K3 25 6K3 H7 H7 H 0 1 N N N -23.400 -3.714 -21.781 8.449 -0.206 0.681 H7 6K3 26 6K3 H8 H8 H 0 1 N N N -21.789 -3.770 -22.573 9.066 0.204 -0.937 H8 6K3 27 6K3 H9 H9 H 0 1 N N N -22.902 -5.848 -20.620 6.741 0.398 -1.776 H9 6K3 28 6K3 H10 H10 H 0 1 N N N -21.291 -5.904 -21.412 7.041 -1.217 -1.091 H10 6K3 29 6K3 H11 H11 H 0 1 N N N -20.566 -3.900 -20.276 5.995 -0.508 1.042 H11 6K3 30 6K3 H12 H12 H 0 1 N N N -22.230 -3.547 -19.699 5.695 1.108 0.358 H12 6K3 31 6K3 H13 H13 H 0 1 N N N -22.186 -5.726 -18.432 4.287 0.096 -1.414 H13 6K3 32 6K3 H14 H14 H 0 1 N N N -20.464 -5.917 -18.909 4.587 -1.520 -0.730 H14 6K3 33 6K3 H15 H15 H 0 1 N N N -20.136 -3.526 -17.870 3.541 -0.810 1.403 H15 6K3 34 6K3 H16 H16 H 0 1 N N N -21.723 -3.815 -17.079 3.241 0.805 0.719 H16 6K3 35 6K3 H17 H17 H 0 1 N N N -20.883 -5.951 -16.161 1.833 -0.206 -1.054 H17 6K3 36 6K3 H18 H18 H 0 1 N N N -19.300 -5.679 -16.965 2.133 -1.822 -0.369 H18 6K3 37 6K3 H19 H19 H 0 1 N N N -18.853 -3.729 -15.547 1.087 -1.112 1.764 H19 6K3 38 6K3 H20 H20 H 0 1 N N N -20.499 -3.819 -14.834 0.788 0.503 1.080 H20 6K3 39 6K3 H1 H21 H 0 1 N N N -18.363 -4.301 -12.828 -1.255 -1.294 2.094 H1 6K3 40 6K3 HO6 H22 H 0 1 N Y N -23.093 -3.601 -10.251 -1.358 4.215 0.923 HO6 6K3 41 6K3 HO3 H23 H 0 1 N Y N -20.355 -8.986 -11.281 -4.425 -1.326 -2.270 HO3 6K3 42 6K3 H2 H24 H 0 1 N N N -17.875 -6.720 -12.567 -2.394 -2.687 0.361 H2 6K3 43 6K3 HO2 H25 H 0 1 N Y N -18.258 -6.506 -10.259 -3.644 -1.913 2.244 HO2 6K3 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 6K3 CAR CAQ SING N N 1 6K3 CAQ CAP SING N N 2 6K3 CAP CAO SING N N 3 6K3 CAO CAN SING N N 4 6K3 CAN CAM SING N N 5 6K3 CAM CAL SING N N 6 6K3 CAL O1 SING N N 7 6K3 O1 C1 SING N N 8 6K3 C1 O5 SING N N 9 6K3 C1 C2 SING N N 10 6K3 C5 O5 SING N N 11 6K3 C5 C6 SING N N 12 6K3 C5 C4 SING N N 13 6K3 C3 C2 SING N N 14 6K3 C3 C4 SING N N 15 6K3 C3 O3 SING N N 16 6K3 C2 O2 SING N N 17 6K3 F4 C4 SING N N 18 6K3 C6 O6 SING N N 19 6K3 C4 H4 SING N N 20 6K3 C5 H5 SING N N 21 6K3 C6 H61 SING N N 22 6K3 C6 H62 SING N N 23 6K3 C3 H3 SING N N 24 6K3 CAR H6 SING N N 25 6K3 CAR H7 SING N N 26 6K3 CAR H8 SING N N 27 6K3 CAQ H9 SING N N 28 6K3 CAQ H10 SING N N 29 6K3 CAP H11 SING N N 30 6K3 CAP H12 SING N N 31 6K3 CAO H13 SING N N 32 6K3 CAO H14 SING N N 33 6K3 CAN H15 SING N N 34 6K3 CAN H16 SING N N 35 6K3 CAM H17 SING N N 36 6K3 CAM H18 SING N N 37 6K3 CAL H19 SING N N 38 6K3 CAL H20 SING N N 39 6K3 C1 H1 SING N N 40 6K3 O6 HO6 SING N N 41 6K3 O3 HO3 SING N N 42 6K3 C2 H2 SING N N 43 6K3 O2 HO2 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 6K3 InChI InChI 1.03 "InChI=1S/C13H25FO5/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(14)9(8-15)19-13/h9-13,15-17H,2-8H2,1H3/t9-,10-,11+,12+,13+/m1/s1" 6K3 InChIKey InChI 1.03 LFNSXYUDVVAWRK-BNDIWNMDSA-N 6K3 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCO[C@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@@H]1O" 6K3 SMILES CACTVS 3.385 "CCCCCCCO[CH]1O[CH](CO)[CH](F)[CH](O)[CH]1O" 6K3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)F)O)O" 6K3 SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCCOC1C(C(C(C(O1)CO)F)O)O" # _pdbx_chem_comp_identifier.comp_id 6K3 _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~{S},3~{S},4~{R},5~{S},6~{R})-5-fluoranyl-2-heptoxy-6-(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 6K3 "CARBOHYDRATE ISOMER" D PDB ? 6K3 "CARBOHYDRATE RING" pyranose PDB ? 6K3 "CARBOHYDRATE ANOMER" alpha PDB ? 6K3 "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 6K3 "Create component" 2016-05-27 EBI 6K3 "Other modification" 2016-06-02 RCSB 6K3 "Initial release" 2017-06-21 RCSB 6K3 "Other modification" 2020-07-03 RCSB 6K3 "Modify name" 2020-07-17 RCSB 6K3 "Modify synonyms" 2020-07-17 RCSB 6K3 "Modify internal type" 2020-07-17 RCSB 6K3 "Modify linking type" 2020-07-17 RCSB 6K3 "Modify atom id" 2020-07-17 RCSB 6K3 "Modify component atom id" 2020-07-17 RCSB 6K3 "Modify leaving atom flag" 2020-07-17 RCSB ##