data_IOB
# 
_chem_comp.id                                    IOB 
_chem_comp.name                                  "3-IODO-BENZYL ALCOHOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 I O" 
_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                        234.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IOB 
_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        1QK0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IOB CG  CG  C 0 1 Y N N 44.649 84.148 78.972 0.006  0.294  2.487  CG  IOB 1  
IOB CD2 CD2 C 0 1 Y N N 44.107 85.458 78.945 -1.333 0.094  2.766  CD2 IOB 2  
IOB CD1 CD1 C 0 1 Y N N 45.533 83.743 77.936 0.451  0.269  1.179  CD1 IOB 3  
IOB CE2 CE2 C 0 1 Y N N 44.431 86.367 77.905 -2.226 -0.136 1.737  CE2 IOB 4  
IOB CE1 CE1 C 0 1 Y N N 45.865 84.648 76.882 -0.441 0.033  0.150  CE1 IOB 5  
IOB CZ  CZ  C 0 1 Y N N 45.314 85.959 76.868 -1.781 -0.167 0.429  CZ  IOB 6  
IOB I   I   I 0 1 N N N 47.186 84.021 75.325 0.233  -0.013 -1.832 I   IOB 7  
IOB O   O   O 0 1 N N N 44.536 83.411 81.447 1.507  -0.699 4.071  O   IOB 8  
IOB CB  CB  C 0 1 N N N 44.324 83.128 80.054 0.980  0.546  3.610  CB  IOB 9  
IOB HD2 HD2 H 0 1 N N N 43.420 85.775 79.747 -1.681 0.118  3.788  HD2 IOB 10 
IOB HD1 HD1 H 0 1 N N N 45.961 82.726 77.950 1.497  0.426  0.961  HD1 IOB 11 
IOB HE2 HE2 H 0 1 N N N 44.000 87.382 77.902 -3.272 -0.292 1.955  HE2 IOB 12 
IOB HZ  HZ  H 0 1 N N N 45.571 86.658 76.054 -2.479 -0.348 -0.374 HZ  IOB 13 
IOB H   H   H 0 1 N N N 44.333 82.774 82.122 2.124  -0.493 4.786  H   IOB 14 
IOB HB2 2HB H 0 1 N N N 43.259 82.821 79.925 0.467  1.049  4.430  HB2 IOB 15 
IOB HB1 1HB H 0 1 N N N 44.868 82.185 79.810 1.794  1.175  3.250  HB1 IOB 16 
# 
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 
IOB CG  CD2 DOUB Y N 1  
IOB CG  CD1 SING Y N 2  
IOB CG  CB  SING N N 3  
IOB CD2 CE2 SING Y N 4  
IOB CD2 HD2 SING N N 5  
IOB CD1 CE1 DOUB Y N 6  
IOB CD1 HD1 SING N N 7  
IOB CE2 CZ  DOUB Y N 8  
IOB CE2 HE2 SING N N 9  
IOB CE1 CZ  SING Y N 10 
IOB CE1 I   SING N N 11 
IOB CZ  HZ  SING N N 12 
IOB O   CB  SING N N 13 
IOB O   H   SING N N 14 
IOB CB  HB2 SING N N 15 
IOB CB  HB1 SING N N 16 
# 
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 
IOB SMILES           ACDLabs              10.04 Ic1cc(ccc1)CO                                   
IOB InChI            InChI                1.02b InChI=1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 
IOB InChIKey         InChI                1.02b QGCCNWSXJHGUNL-UHFFFAOYAP                       
IOB SMILES_CANONICAL CACTVS               3.341 OCc1cccc(I)c1                                   
IOB SMILES           CACTVS               3.341 OCc1cccc(I)c1                                   
IOB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)I)CO                                 
IOB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)I)CO                                 
# 
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 
IOB "SYSTEMATIC NAME" ACDLabs              10.04 (3-iodophenyl)methanol 
IOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3-iodophenyl)methanol 
# 
