data_NF8 # _chem_comp.id NF8 _chem_comp.name "(2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-27 _chem_comp.pdbx_modified_date 2020-06-05 _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 166.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NF8 _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 6TJQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NF8 O1 O1 O 0 1 N N N 24.821 11.573 22.511 3.515 -0.669 -0.208 O1 NF8 1 NF8 C2 C1 C 0 1 N N N 24.574 10.421 23.313 2.568 0.264 0.315 C2 NF8 2 NF8 C3 C2 C 0 1 N N R 24.247 9.198 22.470 1.173 -0.073 -0.214 C3 NF8 3 NF8 O2 O2 O 0 1 N N N 22.915 9.395 22.003 0.767 -1.347 0.291 O2 NF8 4 NF8 C4 C3 C 0 1 N N N 22.454 8.316 21.178 -0.519 -1.772 -0.166 C4 NF8 5 NF8 C5 C4 C 0 1 N N S 23.330 8.184 19.954 -1.580 -0.770 0.296 C5 NF8 6 NF8 F1 F1 F 0 1 N N N 22.885 7.116 19.167 -2.832 -1.154 -0.198 F1 NF8 7 NF8 C6 C5 C 0 1 N N S 24.755 7.901 20.369 -1.224 0.621 -0.238 C6 NF8 8 NF8 O3 O3 O 0 1 N N N 25.602 7.850 19.224 -2.169 1.576 0.249 O3 NF8 9 NF8 C7 C6 C 0 1 N N S 25.196 9.026 21.301 0.180 0.997 0.245 C7 NF8 10 NF8 O4 O4 O 0 1 N N N 26.480 8.771 21.818 0.551 2.262 -0.307 O4 NF8 11 NF8 H5 H1 H 0 1 N N N 25.021 12.313 23.072 4.423 -0.515 0.087 H5 NF8 12 NF8 H7 H2 H 0 1 N N N 23.725 10.629 23.981 2.567 0.209 1.404 H7 NF8 13 NF8 H6 H3 H 0 1 N N N 25.470 10.208 23.914 2.841 1.273 0.004 H6 NF8 14 NF8 H8 H4 H 0 1 N N N 24.298 8.302 23.107 1.196 -0.105 -1.304 H8 NF8 15 NF8 H10 H5 H 0 1 N N N 21.419 8.515 20.864 -0.518 -1.826 -1.255 H10 NF8 16 NF8 H9 H6 H 0 1 N N N 22.489 7.379 21.753 -0.744 -2.756 0.246 H9 NF8 17 NF8 H11 H7 H 0 1 N N N 23.300 9.125 19.386 -1.609 -0.746 1.385 H11 NF8 18 NF8 H12 H8 H 0 1 N N N 24.791 6.947 20.916 -1.244 0.609 -1.328 H12 NF8 19 NF8 H13 H9 H 0 1 N N N 26.494 7.672 19.497 -3.082 1.395 -0.014 H13 NF8 20 NF8 H14 H10 H 0 1 N N N 25.207 9.963 20.725 0.186 1.058 1.333 H14 NF8 21 NF8 H15 H11 H 0 1 N N N 26.736 9.481 22.395 -0.039 2.987 -0.060 H15 NF8 22 # # 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 NF8 F1 C5 SING N N 1 NF8 O3 C6 SING N N 2 NF8 C5 C6 SING N N 3 NF8 C5 C4 SING N N 4 NF8 C6 C7 SING N N 5 NF8 C4 O2 SING N N 6 NF8 C7 O4 SING N N 7 NF8 C7 C3 SING N N 8 NF8 O2 C3 SING N N 9 NF8 C3 C2 SING N N 10 NF8 O1 C2 SING N N 11 NF8 O1 H5 SING N N 12 NF8 C2 H7 SING N N 13 NF8 C2 H6 SING N N 14 NF8 C3 H8 SING N N 15 NF8 C4 H10 SING N N 16 NF8 C4 H9 SING N N 17 NF8 C5 H11 SING N N 18 NF8 C6 H12 SING N N 19 NF8 O3 H13 SING N N 20 NF8 C7 H14 SING N N 21 NF8 O4 H15 SING N N 22 # # 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 NF8 InChI InChI 1.03 "InChI=1S/C6H11FO4/c7-3-2-11-4(1-8)6(10)5(3)9/h3-6,8-10H,1-2H2/t3-,4+,5+,6+/m0/s1" NF8 InChIKey InChI 1.03 JEWFVWVAXVTBRL-SLPGGIOYSA-N NF8 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1OC[C@H](F)[C@@H](O)[C@@H]1O" NF8 SMILES CACTVS 3.385 "OC[CH]1OC[CH](F)[CH](O)[CH]1O" NF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F" NF8 SMILES "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(O1)CO)O)O)F" # _pdbx_chem_comp_identifier.comp_id NF8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NF8 "Create component" 2019-11-27 PDBE NF8 "Initial release" 2020-06-10 RCSB ##