data_BCF
# 
_chem_comp.id                                    BCF 
_chem_comp.name                                  1-chloro-2,3,4,5,6-pentafluorobenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 Cl 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                        202.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BCF 
_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        3DN1 
_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 
BCF F6  F6  F  0 1 N N N 27.775 7.598  1.113 1.079  -2.369 0.004  F6  BCF 1  
BCF C6  C6  C  0 1 Y N N 27.262 7.377  2.334 0.403  -1.199 0.004  C6  BCF 2  
BCF C1  C1  C  0 1 Y N N 27.012 8.455  3.166 1.096  0.000  0.001  C1  BCF 3  
BCF CL1 CL1 CL 0 0 N N N 27.383 10.110 2.583 2.832  0.000  -0.002 CL1 BCF 4  
BCF C5  C5  C  0 1 Y N N 26.977 6.088  2.763 -0.983 -1.200 0.000  C5  BCF 5  
BCF F5  F5  F  0 1 N N N 27.216 5.037  1.960 -1.658 -2.370 -0.003 F5  BCF 6  
BCF C4  C4  C  0 1 Y N N 26.440 5.883  4.026 -1.676 -0.000 -0.000 C4  BCF 7  
BCF F4  F4  F  0 1 N N N 26.164 4.634  4.443 -3.027 -0.000 -0.003 F4  BCF 8  
BCF C3  C3  C  0 1 Y N N 26.193 6.964  4.861 -0.983 1.200  0.003  C3  BCF 9  
BCF F3  F3  F  0 1 N N N 25.678 6.751  6.085 -1.658 2.370  0.003  F3  BCF 10 
BCF C2  C2  C  0 1 Y N N 26.478 8.254  4.430 0.403  1.199  0.001  C2  BCF 11 
BCF F2  F2  F  0 1 N N N 26.242 9.310  5.229 1.079  2.369  -0.002 F2  BCF 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 
BCF F6 C6  SING N N 1  
BCF C6 C1  DOUB Y N 2  
BCF C6 C5  SING Y N 3  
BCF C1 CL1 SING N N 4  
BCF C1 C2  SING Y N 5  
BCF C5 F5  SING N N 6  
BCF C5 C4  DOUB Y N 7  
BCF C4 F4  SING N N 8  
BCF C4 C3  SING Y N 9  
BCF C3 F3  SING N N 10 
BCF C3 C2  DOUB Y N 11 
BCF C2 F2  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 
BCF SMILES           ACDLabs              10.04 Fc1c(F)c(F)c(F)c(Cl)c1F                      
BCF InChI            InChI                1.02b InChI=1/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9 
BCF InChIKey         InChI                1.02b KGCDGLXSBHJAHZ-UHFFFAOYAD                    
BCF SMILES_CANONICAL CACTVS               3.341 Fc1c(F)c(F)c(Cl)c(F)c1F                      
BCF SMILES           CACTVS               3.341 Fc1c(F)c(F)c(Cl)c(F)c1F                      
BCF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1(c(c(c(c(c1F)F)Cl)F)F)F                    
BCF SMILES           "OpenEye OEToolkits" 1.5.0 c1(c(c(c(c(c1F)F)Cl)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 
BCF "SYSTEMATIC NAME" ACDLabs              10.04 1-chloro-2,3,4,5,6-pentafluorobenzene  
BCF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-chloro-2,3,4,5,6-pentafluoro-benzene 
# 
