data_6KH # _chem_comp.id 6KH _chem_comp.name "heptyl 3-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 "3-Fluoro-Heptylmannoside; heptyl 3-fluoro-alpha-D-mannoside; heptyl 3-fluoro-D-mannoside; heptyl 3-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 6KH _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 5L4W _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 6KH 3-Fluoro-Heptylmannoside PDB ? 2 6KH "heptyl 3-fluoro-alpha-D-mannoside" PDB ? 3 6KH "heptyl 3-fluoro-D-mannoside" PDB ? 4 6KH "heptyl 3-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 6KH C4 C4 C 0 1 N N R 29.570 11.132 75.596 -3.290 0.494 -0.689 C4 6KH 1 6KH C5 C5 C 0 1 N N R 30.186 12.124 74.556 -2.078 1.175 -0.048 C5 6KH 2 6KH C6 C6 C 0 1 N N N 31.543 11.627 74.054 -2.381 2.660 0.164 C6 6KH 3 6KH C3 C3 C 0 1 N N S 28.190 11.602 76.011 -3.002 -1.003 -0.844 C3 6KH 4 6KH CAR CAR C 0 1 N N N 31.303 22.094 73.412 8.253 0.316 -0.241 CAR 6KH 5 6KH CAQ CAQ C 0 1 N N N 31.077 20.888 74.280 6.949 -0.197 -0.855 CAQ 6KH 6 6KH CAP CAP C 0 1 N N N 30.432 19.779 73.435 5.797 0.037 0.125 CAP 6KH 7 6KH CAO CAO C 0 1 N N N 29.925 18.667 74.345 4.493 -0.476 -0.489 CAO 6KH 8 6KH CAN CAN C 0 1 N N N 29.424 17.531 73.476 3.342 -0.242 0.491 CAN 6KH 9 6KH CAM CAM C 0 1 N N N 28.727 16.457 74.336 2.037 -0.755 -0.122 CAM 6KH 10 6KH CAL CAL C 0 1 N N N 28.734 15.108 73.611 0.886 -0.521 0.858 CAL 6KH 11 6KH O1 O1 O 0 1 N N N 28.025 14.132 74.398 -0.332 -1.000 0.285 O1 6KH 12 6KH C1 C1 C 0 1 N N S 28.017 12.826 73.805 -1.476 -0.829 1.123 C1 6KH 13 6KH O5 O5 O 0 1 N N N 29.316 12.276 73.427 -1.799 0.560 1.211 O5 6KH 14 6KH O6 O6 O 0 1 N N N 31.370 10.413 73.330 -1.211 3.319 0.654 O6 6KH 15 6KH O4 O4 O 0 1 N N N 30.391 11.040 76.752 -3.536 1.068 -1.975 O4 6KH 16 6KH F3 F3 F 0 1 N N N 27.607 10.611 76.803 -4.131 -1.645 -1.363 F3 6KH 17 6KH C2 C2 C 0 1 N N R 27.323 11.841 74.770 -2.664 -1.591 0.529 C2 6KH 18 6KH O2 O2 O 0 1 N N N 27.112 10.587 74.115 -3.794 -1.464 1.395 O2 6KH 19 6KH H4 H1 H 0 1 N N N 29.479 10.146 75.118 -4.165 0.633 -0.055 H4 6KH 20 6KH H5 H2 H 0 1 N N N 30.330 13.095 75.052 -1.214 1.071 -0.703 H5 6KH 21 6KH H61 H3 H 0 1 N N N 32.208 11.450 74.912 -2.681 3.109 -0.783 H61 6KH 22 6KH H62 H4 H 0 1 N N N 31.990 12.386 73.395 -3.188 2.766 0.889 H62 6KH 23 6KH H3 H5 H 0 1 N N N 28.283 12.545 76.569 -2.159 -1.144 -1.520 H3 6KH 24 6KH H6 H6 H 0 1 N N N 31.765 22.894 74.009 8.452 -0.219 0.688 H6 6KH 25 6KH H7 H7 H 0 1 N N N 31.970 21.826 72.579 9.073 0.149 -0.940 H7 6KH 26 6KH H8 H8 H 0 1 N N N 30.340 22.444 73.013 8.162 1.382 -0.035 H8 6KH 27 6KH H9 H9 H 0 1 N N N 32.039 20.535 74.679 6.749 0.337 -1.784 H9 6KH 28 6KH H10 H10 H 0 1 N N N 30.409 21.153 75.113 7.039 -1.264 -1.062 H10 6KH 29 6KH H11 H11 H 0 1 N N N 29.589 20.197 72.865 5.996 -0.498 1.054 H11 6KH 30 6KH H12 H12 H 0 1 N N N 31.178 19.369 72.739 5.707 1.103 0.332 H12 6KH 31 6KH H13 H13 H 0 1 N N N 30.743 18.310 74.988 4.293 0.058 -1.418 H13 6KH 32 6KH H14 H14 H 0 1 N N N 29.104 19.045 74.972 4.583 -1.543 -0.695 H14 6KH 33 6KH H15 H15 H 0 1 N N N 30.276 17.076 72.949 3.541 -0.777 1.420 H15 6KH 34 6KH H16 H16 H 0 1 N N N 28.708 17.927 72.741 3.251 0.824 0.698 H16 6KH 35 6KH H17 H17 H 0 1 N N N 29.259 16.357 75.293 1.838 -0.221 -1.051 H17 6KH 36 6KH H18 H18 H 0 1 N N N 27.687 16.762 74.525 2.128 -1.822 -0.329 H18 6KH 37 6KH H19 H19 H 0 1 N N N 28.243 15.216 72.633 1.085 -1.056 1.787 H19 6KH 38 6KH H20 H20 H 0 1 N N N 29.773 14.776 73.465 0.795 0.545 1.064 H20 6KH 39 6KH H1 H21 H 0 1 N N N 27.396 12.869 72.898 -1.258 -1.215 2.119 H1 6KH 40 6KH HO6 H22 H 0 1 N Y N 32.214 10.106 73.019 -1.330 4.265 0.812 HO6 6KH 41 6KH HO4 H23 H 0 1 N Y N 30.001 10.434 77.371 -4.289 0.680 -2.441 HO4 6KH 42 6KH H2 H24 H 0 1 N N N 26.362 12.273 75.085 -2.404 -2.644 0.421 H2 6KH 43 6KH HO2 H25 H 0 1 N Y N 26.685 9.985 74.713 -3.649 -1.812 2.285 HO2 6KH 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 6KH O6 C6 SING N N 1 6KH CAR CAQ SING N N 2 6KH O5 C1 SING N N 3 6KH O5 C5 SING N N 4 6KH CAP CAQ SING N N 5 6KH CAP CAO SING N N 6 6KH CAN CAM SING N N 7 6KH CAN CAO SING N N 8 6KH CAL CAM SING N N 9 6KH CAL O1 SING N N 10 6KH C1 O1 SING N N 11 6KH C1 C2 SING N N 12 6KH C6 C5 SING N N 13 6KH O2 C2 SING N N 14 6KH C5 C4 SING N N 15 6KH C2 C3 SING N N 16 6KH C4 C3 SING N N 17 6KH C4 O4 SING N N 18 6KH C3 F3 SING N N 19 6KH C4 H4 SING N N 20 6KH C5 H5 SING N N 21 6KH C6 H61 SING N N 22 6KH C6 H62 SING N N 23 6KH C3 H3 SING N N 24 6KH CAR H6 SING N N 25 6KH CAR H7 SING N N 26 6KH CAR H8 SING N N 27 6KH CAQ H9 SING N N 28 6KH CAQ H10 SING N N 29 6KH CAP H11 SING N N 30 6KH CAP H12 SING N N 31 6KH CAO H13 SING N N 32 6KH CAO H14 SING N N 33 6KH CAN H15 SING N N 34 6KH CAN H16 SING N N 35 6KH CAM H17 SING N N 36 6KH CAM H18 SING N N 37 6KH CAL H19 SING N N 38 6KH CAL H20 SING N N 39 6KH C1 H1 SING N N 40 6KH O6 HO6 SING N N 41 6KH O4 HO4 SING N N 42 6KH C2 H2 SING N N 43 6KH 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 6KH InChI InChI 1.03 "InChI=1S/C13H25FO5/c1-2-3-4-5-6-7-18-13-12(17)10(14)11(16)9(8-15)19-13/h9-13,15-17H,2-8H2,1H3/t9-,10+,11-,12+,13+/m1/s1" 6KH InChIKey InChI 1.03 ZEXHYSKAVKHNNT-FHUSYTEZSA-N 6KH SMILES_CANONICAL CACTVS 3.385 "CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](F)[C@@H]1O" 6KH SMILES CACTVS 3.385 "CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](F)[CH]1O" 6KH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)F)O" 6KH SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCCOC1C(C(C(C(O1)CO)O)F)O" # _pdbx_chem_comp_identifier.comp_id 6KH _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~{R},4~{S},5~{R},6~{R})-4-fluoranyl-2-heptoxy-6-(hydroxymethyl)oxane-3,5-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 6KH "CARBOHYDRATE ISOMER" D PDB ? 6KH "CARBOHYDRATE RING" pyranose PDB ? 6KH "CARBOHYDRATE ANOMER" alpha PDB ? 6KH "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 6KH "Create component" 2016-05-27 EBI 6KH "Other modification" 2016-06-02 RCSB 6KH "Initial release" 2017-06-21 RCSB 6KH "Other modification" 2020-07-03 RCSB 6KH "Modify name" 2020-07-17 RCSB 6KH "Modify synonyms" 2020-07-17 RCSB 6KH "Modify internal type" 2020-07-17 RCSB 6KH "Modify linking type" 2020-07-17 RCSB 6KH "Modify atom id" 2020-07-17 RCSB 6KH "Modify component atom id" 2020-07-17 RCSB 6KH "Modify leaving atom flag" 2020-07-17 RCSB ##