data_IOL
# 
_chem_comp.id                                    IOL 
_chem_comp.name                                  4-IODOPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 I O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        220.008 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IOL 
_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        1EWA 
_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 
IOL C2  C2  C 0 1 Y N N -1.435 50.216 10.669 1.198  -0.010 1.100  C2  IOL 1  
IOL C3  C3  C 0 1 Y N N -2.620 50.172 11.409 1.200  -0.015 2.482  C3  IOL 2  
IOL C4  C4  C 0 1 Y N N -3.774 49.620 10.845 0.000  -0.017 3.176  C4  IOL 3  
IOL O4  O4  O 0 1 N N N -4.952 49.576 11.581 0.000  -0.022 4.535  O4  IOL 4  
IOL C5  C5  C 0 1 Y N N -3.745 49.115 9.543  -1.200 -0.018 2.482  C5  IOL 5  
IOL C6  C6  C 0 1 Y N N -2.559 49.159 8.803  -1.198 -0.007 1.100  C6  IOL 6  
IOL C1  C1  C 0 1 Y N N -1.407 49.710 9.367  0.000  -0.005 0.410  C1  IOL 7  
IOL I1  I1  I 0 1 N N N -0.060 49.758 8.515  0.000  0.003  -1.684 I1  IOL 8  
IOL H2  H2  H 0 1 N N N -0.522 50.649 11.112 2.133  -0.009 0.559  H2  IOL 9  
IOL H3  H3  H 0 1 N N N -2.644 50.572 12.436 2.136  -0.018 3.021  H3  IOL 10 
IOL HO4 HO4 H 0 1 N N N -5.736 49.200 11.197 0.001  0.902  4.819  HO4 IOL 11 
IOL H5  H5  H 0 1 N N N -4.657 48.682 9.099  -2.136 -0.020 3.021  H5  IOL 12 
IOL H6  H6  H 0 1 N N N -2.532 48.759 7.775  -2.133 -0.004 0.559  H6  IOL 13 
# 
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 
IOL C2 C3  DOUB Y N 1  
IOL C2 C1  SING Y N 2  
IOL C2 H2  SING N N 3  
IOL C3 C4  SING Y N 4  
IOL C3 H3  SING N N 5  
IOL C4 O4  SING N N 6  
IOL C4 C5  DOUB Y N 7  
IOL O4 HO4 SING N N 8  
IOL C5 C6  SING Y N 9  
IOL C5 H5  SING N N 10 
IOL C6 C1  DOUB Y N 11 
IOL C6 H6  SING N N 12 
IOL C1 I1  SING N N 13 
# 
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 
IOL SMILES           ACDLabs              10.04 "Ic1ccc(O)cc1"                               
IOL SMILES_CANONICAL CACTVS               3.341 "Oc1ccc(I)cc1"                               
IOL SMILES           CACTVS               3.341 "Oc1ccc(I)cc1"                               
IOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1O)I"                               
IOL SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1O)I"                               
IOL InChI            InChI                1.03  "InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" 
IOL InChIKey         InChI                1.03  VSMDINRNYYEDRN-UHFFFAOYSA-N                  
# 
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 
IOL "SYSTEMATIC NAME" ACDLabs              10.04 4-iodophenol 
IOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-iodophenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IOL "Create component"  2000-04-28 RCSB 
IOL "Modify descriptor" 2011-06-04 RCSB 
# 
