data_FH2 # _chem_comp.id FH2 _chem_comp.name "(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 2018-07-04 _chem_comp.pdbx_modified_date 2018-08-17 _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 178.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FH2 _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 6GX8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FH2 OAF O1 O 0 1 N N N -13.625 16.407 -11.907 1.349 -2.231 0.163 OAF FH2 1 FH2 CAC C1 C 0 1 N N S -14.106 17.554 -11.250 0.456 -1.191 0.566 CAC FH2 2 FH2 CAD C2 C 0 1 N N S -12.823 18.459 -11.090 -0.918 -1.427 -0.065 CAD FH2 3 FH2 OAG O2 O 0 1 N N N -11.995 18.586 -12.328 -0.768 -1.658 -1.467 OAG FH2 4 FH2 CAE C3 C 0 1 N N S -12.025 17.884 -9.933 -1.778 -0.178 0.163 CAE FH2 5 FH2 FAH F1 F 0 1 N N N -10.620 18.609 -9.796 -1.773 0.155 1.522 FAH FH2 6 FH2 CAA C4 C 0 1 N N S -12.851 18.013 -8.627 -1.184 0.974 -0.651 CAA FH2 7 FH2 CAB C5 C 0 1 N N N -14.110 17.364 -8.801 0.292 1.078 -0.399 CAB FH2 8 FH2 CAI C6 C 0 1 N N N -14.755 17.219 -10.008 1.006 0.134 0.127 CAI FH2 9 FH2 CAJ C7 C 0 1 N N N -16.077 16.652 -9.961 2.481 0.383 0.309 CAJ FH2 10 FH2 OAK O3 O 0 1 N N N -16.714 16.422 -8.598 2.806 1.691 -0.167 OAK FH2 11 FH2 O1 O4 O 0 1 N N N -13.041 19.388 -8.127 -1.817 2.198 -0.271 O1 FH2 12 FH2 H1 H1 H 0 1 N N N -14.341 15.798 -12.047 2.241 -2.147 0.526 H1 FH2 13 FH2 H2 H2 H 0 1 N N N -14.814 18.089 -11.900 0.361 -1.198 1.652 H2 FH2 14 FH2 H3 H3 H 0 1 N N N -13.166 19.463 -10.800 -1.392 -2.290 0.403 H3 FH2 15 FH2 H4 H4 H 0 1 N N N -11.245 19.143 -12.152 -1.602 -1.816 -1.931 H4 FH2 16 FH2 H5 H5 H 0 1 N N N -11.840 16.817 -10.124 -2.800 -0.372 -0.163 H5 FH2 17 FH2 H6 H6 H 0 1 N N N -12.294 17.462 -7.855 -1.355 0.793 -1.712 H6 FH2 18 FH2 H7 H7 H 0 1 N N N -14.591 16.958 -7.923 0.789 1.996 -0.673 H7 FH2 19 FH2 H8 H8 H 0 1 N N N -16.741 17.326 -10.521 2.734 0.308 1.366 H8 FH2 20 FH2 H9 H9 H 0 1 N N N -16.032 15.677 -10.468 3.047 -0.359 -0.254 H9 FH2 21 FH2 H10 H10 H 0 1 N N N -17.579 16.046 -8.712 3.742 1.919 -0.081 H10 FH2 22 FH2 H11 H11 H 0 1 N N N -13.555 19.367 -7.329 -1.490 2.973 -0.747 H11 FH2 23 # 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 FH2 OAG CAD SING N N 1 FH2 OAF CAC SING N N 2 FH2 CAC CAD SING N N 3 FH2 CAC CAI SING N N 4 FH2 CAD CAE SING N N 5 FH2 CAI CAJ SING N N 6 FH2 CAI CAB DOUB N N 7 FH2 CAJ OAK SING N N 8 FH2 CAE FAH SING N N 9 FH2 CAE CAA SING N N 10 FH2 CAB CAA SING N N 11 FH2 CAA O1 SING N N 12 FH2 OAF H1 SING N N 13 FH2 CAC H2 SING N N 14 FH2 CAD H3 SING N N 15 FH2 OAG H4 SING N N 16 FH2 CAE H5 SING N N 17 FH2 CAA H6 SING N N 18 FH2 CAB H7 SING N N 19 FH2 CAJ H8 SING N N 20 FH2 CAJ H9 SING N N 21 FH2 OAK H10 SING N N 22 FH2 O1 H11 SING N N 23 # 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 FH2 InChI InChI 1.03 "InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1" FH2 InChIKey InChI 1.03 GCEFMEUYUSFIFI-ZTYPAOSTSA-N FH2 SMILES_CANONICAL CACTVS 3.385 "OCC1=C[C@H](O)[C@H](F)[C@@H](O)[C@H]1O" FH2 SMILES CACTVS 3.385 "OCC1=C[CH](O)[CH](F)[CH](O)[CH]1O" FH2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=C([C@@H]([C@@H]([C@H]([C@H]1O)F)O)O)CO" FH2 SMILES "OpenEye OEToolkits" 2.0.6 "C1=C(C(C(C(C1O)F)O)O)CO" # 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 FH2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FH2 "Create component" 2018-07-04 EBI FH2 "Initial release" 2018-08-22 RCSB #