data_DFE # _chem_comp.id DFE _chem_comp.name "2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H5 F5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 164.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GYD _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 DFE CAA CAA C 0 1 N N N 32.328 1.782 36.067 2.894 0.076 1.172 CAA DFE 1 DFE CAI CAI C 0 1 N N N 33.243 0.773 36.799 1.871 0.002 0.037 CAI DFE 2 DFE FAB FAB F 0 1 N N N 32.464 -0.099 37.436 2.049 1.091 -0.823 FAB DFE 3 DFE FAC FAC F 0 1 N N N 34.006 1.389 37.700 2.049 -1.189 -0.675 FAC DFE 4 DFE OAH OAH O 0 1 N N N 34.074 0.049 35.847 0.551 0.038 0.583 OAH DFE 5 DFE CAG CAG C 0 1 N N N 35.384 0.634 35.578 -0.354 -0.034 -0.521 CAG DFE 6 DFE CAJ CAJ C 0 1 N N N 36.207 -0.307 34.705 -1.794 0.000 -0.003 CAJ DFE 7 DFE FAE FAE F 0 1 N N N 35.375 -0.997 33.916 -2.009 1.190 0.700 FAE DFE 8 DFE FAF FAF F 0 1 N N N 37.073 0.398 33.977 -2.680 -0.070 -1.083 FAF DFE 9 DFE FAD FAD F 0 1 N N N 36.905 -1.146 35.468 -2.009 -1.090 0.848 FAD DFE 10 DFE HAA1 1HAA H 0 0 N N N 32.111 2.630 36.732 2.755 1.004 1.727 HAA1 DFE 11 DFE HAA2 2HAA H 0 0 N N N 32.835 2.147 35.162 2.755 -0.772 1.842 HAA2 DFE 12 DFE HAA3 3HAA H 0 0 N N N 31.387 1.286 35.786 3.901 0.049 0.756 HAA3 DFE 13 DFE HAG1 1HAG H 0 0 N N N 35.253 1.593 35.055 -0.187 0.815 -1.184 HAG1 DFE 14 DFE HAG2 2HAG H 0 0 N N N 35.910 0.795 36.531 -0.187 -0.961 -1.069 HAG2 DFE 15 # 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 DFE CAA CAI SING N N 1 DFE CAA HAA1 SING N N 2 DFE CAA HAA2 SING N N 3 DFE CAA HAA3 SING N N 4 DFE CAI FAB SING N N 5 DFE CAI FAC SING N N 6 DFE CAI OAH SING N N 7 DFE OAH CAG SING N N 8 DFE CAG CAJ SING N N 9 DFE CAG HAG1 SING N N 10 DFE CAG HAG2 SING N N 11 DFE CAJ FAE SING N N 12 DFE CAJ FAF SING N N 13 DFE CAJ FAD SING N N 14 # 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 DFE SMILES ACDLabs 10.04 "2-(1,1-difluoroethoxy)-1,1,1-trifluoroethane" DFE SMILES_CANONICAL CACTVS 3.341 "CC(F)(F)OCC(F)(F)F" DFE SMILES CACTVS 3.341 "CC(F)(F)OCC(F)(F)F" DFE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(OCC(F)(F)F)(F)F" DFE SMILES "OpenEye OEToolkits" 1.5.0 "CC(OCC(F)(F)F)(F)F" DFE InChI InChI 1.03 "InChI=1S/C4H5F5O/c1-3(5,6)10-2-4(7,8)9/h2H2,1H3" DFE InChIKey InChI 1.03 LUGFHDZVRRASHY-UHFFFAOYSA-N # 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 DFE "SYSTEMATIC NAME" ACDLabs 10.04 "1,1-difluoroethyl 2,2,2-trifluoroethyl ether" DFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1,1-difluoroethoxy)-1,1,1-trifluoro-ethane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DFE "Create component" 2006-05-11 RCSB DFE "Modify descriptor" 2011-06-04 RCSB #