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                    2008-11-07 
_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                        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 InChI            InChI                1.02b InChI=1/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11 
F3B InChIKey         InChI                1.02b QPXZZPSKCVNHFW-UHFFFAOYAK                     
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                   
# 
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 
# 
