data_F9W # _chem_comp.id F9W _chem_comp.name "(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 F2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-18 _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 288.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F9W _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 6GTA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 F9W CAJ C1 C 0 1 Y N N -25.720 11.546 19.526 1.771 0.520 0.656 CAJ F9W 1 F9W CAK C2 C 0 1 Y N N -26.812 11.976 20.282 2.986 1.136 0.898 CAK F9W 2 F9W FAH F1 F 0 1 N N N -28.092 11.626 19.927 3.041 2.240 1.675 FAH F9W 3 F9W CAF C3 C 0 1 Y N N -26.611 12.768 21.399 4.146 0.621 0.344 CAF F9W 4 F9W CAQ C4 C 0 1 Y N N -25.317 13.113 21.768 4.091 -0.511 -0.452 CAQ F9W 5 F9W FAA F2 F 0 1 N N N -25.105 13.859 22.834 5.224 -1.012 -0.991 FAA F9W 6 F9W CAP C5 C 0 1 Y N N -24.230 12.706 21.007 2.877 -1.128 -0.696 CAP F9W 7 F9W CAI C6 C 0 1 Y N N -24.427 11.928 19.881 1.715 -0.613 -0.141 CAI F9W 8 F9W OAG O1 O 0 1 N N N -23.313 11.550 19.196 0.522 -1.219 -0.379 OAG F9W 9 F9W CAB C7 C 0 1 N N S -23.372 11.397 17.758 -0.616 -0.708 0.317 CAB F9W 10 F9W CAL C8 C 0 1 N N N -23.413 12.635 17.064 -1.175 0.464 -0.436 CAL F9W 11 F9W CAC C9 C 0 1 N N R -22.147 10.607 17.344 -1.674 -1.807 0.437 CAC F9W 12 F9W OAR O2 O 0 1 N N N -22.094 9.371 18.097 -1.899 -2.399 -0.843 OAR F9W 13 F9W CAD C10 C 0 1 N N S -20.897 11.484 17.618 -2.975 -1.174 0.948 CAD F9W 14 F9W OAT O3 O 0 1 N N N -19.744 10.705 17.339 -2.711 -0.427 2.138 OAT F9W 15 F9W CAE C11 C 0 1 N N S -20.945 12.730 16.722 -3.521 -0.245 -0.138 CAE F9W 16 F9W OAS O4 O 0 1 N N N -20.428 12.341 15.417 -4.589 0.537 0.400 OAS F9W 17 F9W CAM C12 C 0 1 N N N -22.275 13.309 16.597 -2.439 0.666 -0.629 CAM F9W 18 F9W CAN C13 C 0 1 N N N -22.412 14.547 15.865 -2.847 1.897 -1.396 CAN F9W 19 F9W OAO O5 O 0 1 N N N -23.697 15.232 15.984 -1.680 2.630 -1.775 OAO F9W 20 F9W H1 H1 H 0 1 N N N -25.877 10.915 18.663 0.867 0.919 1.092 H1 F9W 21 F9W H2 H2 H 0 1 N N N -27.453 13.115 21.979 5.094 1.102 0.533 H2 F9W 22 F9W H3 H3 H 0 1 N N N -23.230 12.997 21.294 2.835 -2.011 -1.317 H3 F9W 23 F9W H4 H4 H 0 1 N N N -24.262 10.805 17.499 -0.315 -0.386 1.314 H4 F9W 24 F9W H5 H5 H 0 1 N N N -24.378 13.085 16.885 -0.480 1.183 -0.842 H5 F9W 25 F9W H6 H6 H 0 1 N N N -22.200 10.393 16.266 -1.335 -2.566 1.141 H6 F9W 26 F9W H7 H7 H 0 1 N N N -22.869 8.853 17.912 -1.116 -2.818 -1.226 H7 F9W 27 F9W H8 H8 H 0 1 N N N -20.908 11.799 18.672 -3.703 -1.957 1.162 H8 F9W 28 F9W H9 H9 H 0 1 N N N -19.734 9.941 17.903 -3.492 0.000 2.515 H9 F9W 29 F9W H10 H10 H 0 1 N N N -20.272 13.483 17.158 -3.894 -0.842 -0.970 H10 F9W 30 F9W H11 H11 H 0 1 N N N -19.561 11.966 15.518 -4.985 1.151 -0.233 H11 F9W 31 F9W H12 H12 H 0 1 N N N -22.248 14.326 14.800 -3.397 1.603 -2.289 H12 F9W 32 F9W H13 H13 H 0 1 N N N -21.631 15.235 16.222 -3.481 2.523 -0.768 H13 F9W 33 F9W H14 H14 H 0 1 N N N -23.681 16.029 15.467 -1.867 3.438 -2.273 H14 F9W 34 # 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 F9W OAS CAE SING N N 1 F9W CAN OAO SING N N 2 F9W CAN CAM SING N N 3 F9W CAM CAE SING N N 4 F9W CAM CAL DOUB N N 5 F9W CAE CAD SING N N 6 F9W CAL CAB SING N N 7 F9W OAT CAD SING N N 8 F9W CAC CAD SING N N 9 F9W CAC CAB SING N N 10 F9W CAC OAR SING N N 11 F9W CAB OAG SING N N 12 F9W OAG CAI SING N N 13 F9W CAJ CAI DOUB Y N 14 F9W CAJ CAK SING Y N 15 F9W CAI CAP SING Y N 16 F9W FAH CAK SING N N 17 F9W CAK CAF DOUB Y N 18 F9W CAP CAQ DOUB Y N 19 F9W CAF CAQ SING Y N 20 F9W CAQ FAA SING N N 21 F9W CAJ H1 SING N N 22 F9W CAF H2 SING N N 23 F9W CAP H3 SING N N 24 F9W CAB H4 SING N N 25 F9W CAL H5 SING N N 26 F9W CAC H6 SING N N 27 F9W OAR H7 SING N N 28 F9W CAD H8 SING N N 29 F9W OAT H9 SING N N 30 F9W CAE H10 SING N N 31 F9W OAS H11 SING N N 32 F9W CAN H12 SING N N 33 F9W CAN H13 SING N N 34 F9W OAO H14 SING N N 35 # 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 F9W InChI InChI 1.03 "InChI=1S/C13H14F2O5/c14-7-2-8(15)4-9(3-7)20-10-1-6(5-16)11(17)13(19)12(10)18/h1-4,10-13,16-19H,5H2/t10-,11-,12-,13-/m0/s1" F9W InChIKey InChI 1.03 CSNIOFGNOFVRRH-CYDGBPFRSA-N F9W SMILES_CANONICAL CACTVS 3.385 "OCC1=C[C@H](Oc2cc(F)cc(F)c2)[C@H](O)[C@@H](O)[C@H]1O" F9W SMILES CACTVS 3.385 "OCC1=C[CH](Oc2cc(F)cc(F)c2)[CH](O)[CH](O)[CH]1O" F9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)O[C@H]2C=C([C@@H]([C@@H]([C@H]2O)O)O)CO" F9W SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)OC2C=C(C(C(C2O)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 F9W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-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 F9W "Create component" 2018-06-18 RCSB F9W "Initial release" 2018-08-22 RCSB #