data_PIH
# 
_chem_comp.id                                    PIH 
_chem_comp.name                                  IODOPHENYL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 I" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        204.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1F9O 
_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 
PIH C1 C1 C 0 1 Y N N 63.377 83.443 53.663 1.197  0.000  1.460  C1 PIH 1  
PIH C2 C2 C 0 1 Y N N 63.738 82.367 54.369 1.197  0.000  2.842  C2 PIH 2  
PIH C3 C3 C 0 1 Y N N 65.004 81.807 54.225 0.000  -0.001 3.533  C3 PIH 3  
PIH C4 C4 C 0 1 Y N N 65.910 82.392 53.337 -1.197 -0.002 2.842  C4 PIH 4  
PIH C5 C5 C 0 1 Y N N 65.547 83.494 52.616 -1.197 0.004  1.460  C5 PIH 5  
PIH C6 C6 C 0 1 Y N N 64.273 83.998 52.793 0.000  -0.000 0.768  C6 PIH 6  
PIH I6 I6 I 0 1 N N N 63.648 85.562 51.727 0.000  -0.000 -1.326 I6 PIH 7  
PIH H1 H1 H 0 1 N N N 62.365 83.862 53.795 2.133  0.001  0.920  H1 PIH 8  
PIH H2 H2 H 0 1 N N N 62.995 81.943 55.066 2.132  0.001  3.382  H2 PIH 9  
PIH H3 H3 H 0 1 N N N 65.285 80.912 54.806 0.000  -0.001 4.613  H3 PIH 10 
PIH H4 H4 H 0 1 N N N 66.924 81.978 53.203 -2.132 -0.004 3.382  H4 PIH 11 
PIH H5 H5 H 0 1 N N N 66.258 83.961 51.914 -2.133 0.003  0.920  H5 PIH 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 
PIH C1 C2 DOUB Y N 1  
PIH C1 C6 SING Y N 2  
PIH C1 H1 SING N N 3  
PIH C2 C3 SING Y N 4  
PIH C2 H2 SING N N 5  
PIH C3 C4 DOUB Y N 6  
PIH C3 H3 SING N N 7  
PIH C4 C5 SING Y N 8  
PIH C4 H4 SING N N 9  
PIH C5 C6 DOUB Y N 10 
PIH C5 H5 SING N N 11 
PIH C6 I6 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 
PIH SMILES           ACDLabs              10.04 Ic1ccccc1                            
PIH InChI            InChI                1.02b InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H 
PIH InChIKey         InChI                1.02b SNHMUERNLJLMHN-UHFFFAOYAQ            
PIH SMILES_CANONICAL CACTVS               3.341 Ic1ccccc1                            
PIH SMILES           CACTVS               3.341 Ic1ccccc1                            
PIH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)I                          
PIH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)I                          
# 
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 
PIH "SYSTEMATIC NAME" ACDLabs              10.04 iodobenzene 
PIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 iodobenzene 
# 
