data_F3B # _chem_comp.id F3B _chem_comp.name 1,3,5-trichloro-2,4,6-trifluorobenzene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 Cl3 F3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 235.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3B _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 3DN6 _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 F3B CL6 CL6 CL 0 0 N N N 27.909 9.817 3.324 -3.121 0.043 -0.002 CL6 F3B 1 F3B C6 C6 C 0 1 Y N N 27.340 8.143 3.594 -1.385 0.019 -0.003 C6 F3B 2 F3B C1 C1 C 0 1 Y N N 26.654 7.835 4.756 -0.676 1.209 -0.000 C1 F3B 3 F3B F1 F1 F 0 1 N N N 26.421 8.790 5.671 -1.336 2.388 0.002 F1 F3B 4 F3B C5 C5 C 0 1 Y N N 27.587 7.163 2.646 -0.709 -1.190 0.000 C5 F3B 5 F3B F5 F5 F 0 1 N N N 28.252 7.472 1.520 -1.400 -2.351 0.004 F5 F3B 6 F3B C4 C4 C 0 1 Y N N 27.138 5.869 2.864 0.676 -1.209 -0.001 C4 F3B 7 F3B CL4 CL4 CL 0 0 N N N 27.438 4.578 1.661 1.524 -2.724 0.002 CL4 F3B 8 F3B C3 C3 C 0 1 Y N N 26.450 5.559 4.023 1.385 -0.019 -0.005 C3 F3B 9 F3B F3 F3 F 0 1 N N N 26.023 4.302 4.230 2.736 -0.037 -0.006 F3 F3B 10 F3B C2 C2 C 0 1 Y N N 26.210 6.540 4.968 0.709 1.190 -0.001 C2 F3B 11 F3B CL2 CL2 CL 0 0 N N N 25.324 6.128 6.465 1.597 2.681 0.003 CL2 F3B 12 # 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 F3B CL6 C6 SING N N 1 F3B C6 C1 DOUB Y N 2 F3B C6 C5 SING Y N 3 F3B C1 F1 SING N N 4 F3B C1 C2 SING Y N 5 F3B C5 F5 SING N N 6 F3B C5 C4 DOUB Y N 7 F3B C4 CL4 SING N N 8 F3B C4 C3 SING Y N 9 F3B C3 F3 SING N N 10 F3B C3 C2 DOUB Y N 11 F3B C2 CL2 SING N N 12 # 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 F3B SMILES ACDLabs 10.04 "Clc1c(F)c(Cl)c(F)c(Cl)c1F" F3B SMILES_CANONICAL CACTVS 3.341 "Fc1c(Cl)c(F)c(Cl)c(F)c1Cl" F3B SMILES CACTVS 3.341 "Fc1c(Cl)c(F)c(Cl)c(F)c1Cl" F3B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1Cl)F)Cl)F)Cl)F" F3B SMILES "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1Cl)F)Cl)F)Cl)F" F3B InChI InChI 1.03 "InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11" F3B InChIKey InChI 1.03 QPXZZPSKCVNHFW-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 F3B "SYSTEMATIC NAME" ACDLabs 10.04 1,3,5-trichloro-2,4,6-trifluorobenzene F3B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3,5-trichloro-2,4,6-trifluoro-benzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F3B "Create component" 2008-07-16 RCSB F3B "Modify descriptor" 2011-06-04 RCSB #