data_F5B
# 
_chem_comp.id                                    F5B 
_chem_comp.name                                  1,2,3,4,5-pentafluorobenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H F5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-11 
_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                        168.064 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F5B 
_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        3DN0 
_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 
F5B F6 F6 F 0 1 N N N 28.266 7.758 2.234 -2.369 -1.664 -0.002 F6 F5B 1  
F5B C6 C6 C 0 1 Y N N 27.470 7.276 3.199 -1.199 -0.988 -0.002 C6 F5B 2  
F5B C1 C1 C 0 1 Y N N 26.908 6.012 3.080 -1.200 0.398  -0.000 C1 F5B 3  
F5B F1 F1 F 0 1 N N N 27.156 5.251 1.999 -2.370 1.073  0.003  F1 F5B 4  
F5B C5 C5 C 0 1 Y N N 27.203 8.056 4.321 -0.000 -1.679 0.000  C5 F5B 5  
F5B C4 C4 C 0 1 Y N N 26.375 7.562 5.324 1.199  -0.988 0.001  C4 F5B 6  
F5B F4 F4 F 0 1 N N N 26.117 8.317 6.406 2.369  -1.664 0.003  F4 F5B 7  
F5B C3 C3 C 0 1 Y N N 25.815 6.295 5.202 1.200  0.398  -0.002 C3 F5B 8  
F5B F3 F3 F 0 1 N N N 25.015 5.815 6.172 2.370  1.073  -0.003 F3 F5B 9  
F5B C2 C2 C 0 1 Y N N 26.080 5.525 4.079 -0.000 1.092  -0.001 C2 F5B 10 
F5B F2 F2 F 0 1 N N N 25.546 4.298 3.955 0.000  2.443  0.001  F2 F5B 11 
F5B H5 H5 H 0 1 N N N 27.637 9.041 4.412 -0.000 -2.759 0.003  H5 F5B 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 
F5B F6 C6 SING N N 1  
F5B C6 C1 DOUB Y N 2  
F5B C6 C5 SING Y N 3  
F5B C1 F1 SING N N 4  
F5B C1 C2 SING Y N 5  
F5B C5 C4 DOUB Y N 6  
F5B C4 F4 SING N N 7  
F5B C4 C3 SING N N 8  
F5B C3 F3 SING Y N 9  
F5B C3 C2 DOUB N N 10 
F5B C2 F2 SING Y N 11 
F5B C5 H5 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 
F5B SMILES           ACDLabs              10.04 Fc1cc(F)c(F)c(F)c1F                          
F5B InChI            InChI                1.02b InChI=1/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H 
F5B InChIKey         InChI                1.02b WACNXHCZHTVBJM-UHFFFAOYAM                    
F5B SMILES_CANONICAL CACTVS               3.341 Fc1cc(F)c(F)c(F)c1F                          
F5B SMILES           CACTVS               3.341 Fc1cc(F)c(F)c(F)c1F                          
F5B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(c(c(c1F)F)F)F)F                        
F5B SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c(c(c(c1F)F)F)F)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 
F5B "SYSTEMATIC NAME" ACDLabs              10.04 1,2,3,4,5-pentafluorobenzene 
F5B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2,3,4,5-pentafluorobenzene 
# 
