data_FIB
# 
_chem_comp.id                                    FIB 
_chem_comp.name                                  1,2,3,4,5-pentafluoro-6-iodobenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 F5 I" 
_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                        293.961 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FIB 
_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        3DN8 
_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 
FIB F6 F6 F 0 1 N N N 27.512 5.468 2.452 0.043  -2.369 0.004  F6 FIB 1  
FIB C6 C6 C 0 1 Y N N 26.904 6.064 3.495 -0.632 -1.199 0.004  C6 FIB 2  
FIB C1 C1 C 0 1 Y N N 27.279 7.354 3.869 0.060  0.000  0.002  C1 FIB 3  
FIB I1 I1 I 0 1 N N N 28.772 8.391 2.837 2.155  0.000  -0.001 I1 FIB 4  
FIB C5 C5 C 0 1 Y N N 25.911 5.364 4.180 -2.018 -1.200 0.000  C5 FIB 5  
FIB F5 F5 F 0 1 N N N 25.591 4.119 3.783 -2.693 -2.370 -0.003 F5 FIB 6  
FIB C4 C4 C 0 1 Y N N 25.252 5.929 5.262 -2.711 -0.000 -0.000 C4 FIB 7  
FIB F4 F4 F 0 1 N N N 24.292 5.260 5.919 -4.062 -0.000 -0.004 F4 FIB 8  
FIB C3 C3 C 0 1 Y N N 25.614 7.299 5.691 -2.018 1.200  0.003  C3 FIB 9  
FIB F3 F3 F 0 1 N N N 25.013 7.894 6.732 -2.693 2.370  0.002  F3 FIB 10 
FIB C2 C2 C 0 1 Y N N 26.671 7.999 4.932 -0.632 1.199  0.001  C2 FIB 11 
FIB F2 F2 F 0 1 N N N 27.038 9.243 5.277 0.043  2.369  -0.001 F2 FIB 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 
FIB F6 C6 SING N N 1  
FIB C6 C1 DOUB Y N 2  
FIB C6 C5 SING Y N 3  
FIB C1 I1 SING N N 4  
FIB C1 C2 SING Y N 5  
FIB C5 F5 SING N N 6  
FIB C5 C4 DOUB Y N 7  
FIB C4 F4 SING N N 8  
FIB C4 C3 SING Y N 9  
FIB C3 F3 SING N N 10 
FIB C3 C2 DOUB Y N 11 
FIB 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 
FIB SMILES           ACDLabs              10.04 Fc1c(F)c(F)c(F)c(I)c1F                      
FIB InChI            InChI                1.02b InChI=1/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9 
FIB InChIKey         InChI                1.02b OPYHNLNYCRZOGY-UHFFFAOYAM                   
FIB SMILES_CANONICAL CACTVS               3.341 Fc1c(F)c(F)c(I)c(F)c1F                      
FIB SMILES           CACTVS               3.341 Fc1c(F)c(F)c(I)c(F)c1F                      
FIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1(c(c(c(c(c1F)F)I)F)F)F                    
FIB SMILES           "OpenEye OEToolkits" 1.5.0 c1(c(c(c(c(c1F)F)I)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 
FIB "SYSTEMATIC NAME" ACDLabs              10.04 1,2,3,4,5-pentafluoro-6-iodobenzene  
FIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2,3,4,5-pentafluoro-6-iodo-benzene 
# 
