data_6X8 # _chem_comp.id 6X8 _chem_comp.name 2-iodanylphenol _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 2016-07-12 _chem_comp.pdbx_modified_date 2017-02-10 _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 6X8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KRD _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 6X8 CG C1 C 0 1 Y N N -29.839 -29.519 1.677 2.845 0.869 0.011 CG 6X8 1 6X8 CD C2 C 0 1 Y N N -28.769 -27.346 3.038 1.328 -1.446 -0.003 CD 6X8 2 6X8 CE C3 C 0 1 Y N N -28.097 -28.560 3.031 0.701 -0.214 0.006 CE 6X8 3 6X8 CH C4 C 0 1 Y N N -30.519 -28.300 1.667 3.466 -0.365 -0.004 CH 6X8 4 6X8 CC C5 C 0 1 Y N N -29.983 -27.205 2.348 2.708 -1.521 -0.012 CC 6X8 5 6X8 CF C6 C 0 1 Y N N -28.619 -29.665 2.361 1.460 0.948 0.019 CF 6X8 6 6X8 OF O1 O 0 1 N N N -28.038 -30.841 2.327 0.847 2.161 0.040 OF 6X8 7 6X8 IE I1 I 0 1 N N N -26.365 -28.633 4.028 -1.390 -0.101 0.000 IE 6X8 8 6X8 H1 H1 H 0 1 N N N -30.257 -30.364 1.151 3.438 1.772 0.021 H1 6X8 9 6X8 H2 H2 H 0 1 N N N -28.356 -26.506 3.577 0.738 -2.351 -0.013 H2 6X8 10 6X8 H3 H3 H 0 1 N N N -31.454 -28.204 1.136 4.544 -0.426 -0.011 H3 6X8 11 6X8 H4 H4 H 0 1 N N N -30.499 -26.256 2.344 3.195 -2.485 -0.024 H4 6X8 12 6X8 H5 H5 H 0 1 N N N -27.228 -30.809 2.823 0.665 2.525 -0.837 H5 6X8 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 6X8 CH CG DOUB Y N 1 6X8 CH CC SING Y N 2 6X8 CG CF SING Y N 3 6X8 OF CF SING N N 4 6X8 CC CD DOUB Y N 5 6X8 CF CE DOUB Y N 6 6X8 CE CD SING Y N 7 6X8 CE IE SING N N 8 6X8 CG H1 SING N N 9 6X8 CD H2 SING N N 10 6X8 CH H3 SING N N 11 6X8 CC H4 SING N N 12 6X8 OF H5 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 6X8 InChI InChI 1.03 "InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H" 6X8 InChIKey InChI 1.03 KQDJTBPASNJQFQ-UHFFFAOYSA-N 6X8 SMILES_CANONICAL CACTVS 3.385 Oc1ccccc1I 6X8 SMILES CACTVS 3.385 Oc1ccccc1I 6X8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)O)I" 6X8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)O)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 6X8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-iodanylphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6X8 "Create component" 2016-07-12 RCSB 6X8 "Initial release" 2017-02-15 RCSB #