data_2IB
# 
_chem_comp.id                                    2IB 
_chem_comp.name                                  "2-IODOBENZYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 I" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        218.035 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2IB 
_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        1GUL 
_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 
2IB C   C  C 0 1 N N N 56.848 35.975 -16.784 0.770  2.303  -0.001 C   2IB 1  
2IB C1  C1 C 0 1 Y N N 57.510 35.484 -15.534 1.463  0.965  -0.001 C1  2IB 2  
2IB C2  C2 C 0 1 Y N N 58.817 34.981 -15.585 0.718  -0.200 0.003  C2  2IB 3  
2IB C3  C3 C 0 1 Y N N 59.348 34.500 -14.387 1.355  -1.428 -0.002 C3  2IB 4  
2IB C4  C4 C 0 1 Y N N 58.576 34.451 -13.217 2.735  -1.490 0.000  C4  2IB 5  
2IB C5  C5 C 0 1 Y N N 57.241 34.847 -13.219 3.480  -0.325 0.001  C5  2IB 6  
2IB C6  C6 C 0 1 Y N N 56.708 35.359 -14.399 2.844  0.902  0.001  C6  2IB 7  
2IB I2  I2 I 0 1 N N N 59.922 35.259 -17.350 -1.375 -0.105 0.000  I2  2IB 8  
2IB H1  1H H 0 1 N N N 56.883 35.161 -17.545 0.604  2.626  -1.029 H1  2IB 9  
2IB H2  2H H 0 1 N N N 57.505 36.746 -17.251 -0.188 2.216  0.511  H2  2IB 10 
2IB H3A 3H H 0 1 N N N 55.808 36.375 -16.743 1.392  3.035  0.514  H3A 2IB 11 
2IB H3  H3 H 0 1 N N N 60.394 34.153 -14.364 0.773  -2.338 -0.004 H3  2IB 12 
2IB H4  H4 H 0 1 N N N 59.027 34.093 -12.276 3.233  -2.449 0.000  H4  2IB 13 
2IB H5  H5 H 0 1 N N N 56.622 34.757 -12.310 4.559  -0.374 0.002  H5  2IB 14 
2IB H6  H6 H 0 1 N N N 55.649 35.665 -14.434 3.426  1.812  0.001  H6  2IB 15 
# 
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 
2IB C  C1  SING N N 1  
2IB C  H1  SING N N 2  
2IB C  H2  SING N N 3  
2IB C  H3A SING N N 4  
2IB C1 C2  SING Y N 5  
2IB C1 C6  DOUB Y N 6  
2IB C2 C3  DOUB Y N 7  
2IB C2 I2  SING N N 8  
2IB C3 C4  SING Y N 9  
2IB C3 H3  SING N N 10 
2IB C4 C5  DOUB Y N 11 
2IB C4 H4  SING N N 12 
2IB C5 C6  SING Y N 13 
2IB C5 H5  SING N N 14 
2IB C6 H6  SING N N 15 
# 
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 
2IB SMILES           ACDLabs              10.04 Ic1ccccc1C                                 
2IB InChI            InChI                1.02b InChI=1/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 
2IB InChIKey         InChI                1.02b RINOYHWVBUKAQE-UHFFFAOYAY                  
2IB SMILES_CANONICAL CACTVS               3.341 Cc1ccccc1I                                 
2IB SMILES           CACTVS               3.341 Cc1ccccc1I                                 
2IB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1I                                 
2IB SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1I                                 
# 
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 
2IB "SYSTEMATIC NAME" ACDLabs              10.04 1-iodo-2-methylbenzene  
2IB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-iodo-2-methyl-benzene 
# 
