data_JIF # _chem_comp.id JIF _chem_comp.name "3,4,5-tris(fluoranyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H3 F3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-07-07 _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 148.083 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JIF _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 5M90 _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 JIF C1 C1 C 0 1 Y N N -5.909 -16.481 -15.407 1.753 0.000 0.018 C1 JIF 1 JIF C2 C2 C 0 1 Y N N -6.169 -16.032 -16.696 1.059 1.201 0.013 C2 JIF 2 JIF C3 C3 C 0 1 Y N N -5.106 -15.740 -17.508 -0.325 1.200 0.003 C3 JIF 3 JIF C4 C4 C 0 1 Y N N -3.811 -15.906 -17.089 -1.018 -0.000 -0.002 C4 JIF 4 JIF C5 C5 C 0 1 Y N N -3.582 -16.350 -15.808 -0.325 -1.201 0.003 C5 JIF 5 JIF F2 F1 F 0 1 N N N -5.322 -15.295 -18.766 -1.001 2.370 -0.002 F2 JIF 6 JIF O O1 O 0 1 N N N -6.943 -16.776 -14.570 3.112 0.000 0.033 O JIF 7 JIF F1 F2 F 0 1 N N N -2.795 -15.673 -17.932 -2.368 -0.000 -0.011 F1 JIF 8 JIF F F3 F 0 1 N N N -2.307 -16.508 -15.401 -1.000 -2.370 -0.002 F JIF 9 JIF C C6 C 0 1 Y N N -4.609 -16.656 -14.958 1.059 -1.201 0.013 C JIF 10 JIF H1 H1 H 0 1 N N N -7.183 -15.916 -17.048 1.599 2.136 0.017 H1 JIF 11 JIF H2 H2 H 0 1 N N N -6.600 -17.067 -13.733 3.515 -0.002 -0.846 H2 JIF 12 JIF H3 H3 H 0 1 N N N -4.412 -17.025 -13.962 1.599 -2.136 0.021 H3 JIF 13 # 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 JIF F2 C3 SING N N 1 JIF F1 C4 SING N N 2 JIF C3 C4 DOUB Y N 3 JIF C3 C2 SING Y N 4 JIF C4 C5 SING Y N 5 JIF C2 C1 DOUB Y N 6 JIF C5 F SING N N 7 JIF C5 C DOUB Y N 8 JIF C1 C SING Y N 9 JIF C1 O SING N N 10 JIF C2 H1 SING N N 11 JIF O H2 SING N N 12 JIF C H3 SING N N 13 # 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 JIF InChI InChI 1.03 "InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H" JIF InChIKey InChI 1.03 ZRTWIJKGTUGZJY-UHFFFAOYSA-N JIF SMILES_CANONICAL CACTVS 3.385 "Oc1cc(F)c(F)c(F)c1" JIF SMILES CACTVS 3.385 "Oc1cc(F)c(F)c(F)c1" JIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1F)F)F)O" JIF SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1F)F)F)O" # 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 JIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4,5-tris(fluoranyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JIF "Create component" 2016-10-31 EBI JIF "Initial release" 2017-07-12 RCSB #