data_PIH # _chem_comp.id PIH _chem_comp.name iodobenzene _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 2021-01-05 _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 ? _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 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" PIH InChI InChI 1.03 InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H PIH InChIKey InChI 1.03 SNHMUERNLJLMHN-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 PIH "SYSTEMATIC NAME" ACDLabs 10.04 iodobenzene PIH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 iodobenzene # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PIH "Create component" 2000-07-13 RCSB PIH "Modify descriptor" 2011-06-04 RCSB PIH "Modify name" 2021-01-05 RCSB ##