data_K8X # _chem_comp.id K8X _chem_comp.name 4,5,6,7-tetraiodo-1H-benzimidazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H2 I4 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-04 _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 621.722 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8X _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 3KXN _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 K8X C1 C1 C 0 1 Y N N 21.473 8.325 19.885 -1.395 1.039 -0.004 C1 K8X 1 K8X C2 C2 C 0 1 Y N N 22.409 7.560 19.246 -0.711 2.248 -0.004 C2 K8X 2 K8X C3 C3 C 0 1 Y N N 22.983 6.494 19.897 0.694 2.258 -0.002 C3 K8X 3 K8X C4 C4 C 0 1 Y N N 22.624 6.175 21.188 1.392 1.047 -0.001 C4 K8X 4 K8X C5 C5 C 0 1 Y N N 21.670 6.940 21.871 0.697 -0.142 -0.001 C5 K8X 5 K8X C6 C6 C 0 1 Y N N 21.105 8.022 21.198 -0.691 -0.147 -0.002 C6 K8X 6 K8X I13 I13 I 0 1 N N N 20.681 9.927 18.665 -3.490 1.018 0.002 I13 K8X 7 K8X I15 I15 I 0 1 N N N 19.642 9.279 22.227 -1.725 -1.970 -0.002 I15 K8X 8 K8X I17 I17 I 0 1 N N N 21.044 6.502 23.831 1.744 -1.957 0.001 I17 K8X 9 K8X I19 I19 I 0 1 N N N 23.659 4.508 21.907 3.487 1.041 0.001 I19 K8X 10 K8X N21 N21 N 0 1 Y N N 22.931 7.648 18.014 -1.102 3.572 -0.005 N21 K8X 11 K8X C23 C23 C 0 1 Y N N 23.811 6.630 17.908 0.030 4.328 -0.003 C23 K8X 12 K8X N25 N25 N 0 1 Y N N 23.851 5.921 19.061 1.080 3.560 -0.002 N25 K8X 13 K8X H23 H23 H 0 1 N N N 24.399 6.412 17.029 0.052 5.408 -0.004 H23 K8X 14 K8X HN21 HN21 H 0 0 N N N 22.713 8.329 17.316 -2.014 3.902 -0.006 HN21 K8X 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 K8X I13 C1 SING N N 1 K8X C2 C1 DOUB Y N 2 K8X C1 C6 SING Y N 3 K8X N21 C2 SING Y N 4 K8X C2 C3 SING Y N 5 K8X N25 C3 SING Y N 6 K8X C3 C4 DOUB Y N 7 K8X C4 C5 SING Y N 8 K8X C4 I19 SING N N 9 K8X C6 C5 DOUB Y N 10 K8X C5 I17 SING N N 11 K8X C6 I15 SING N N 12 K8X C23 N21 SING Y N 13 K8X C23 N25 DOUB Y N 14 K8X C23 H23 SING N N 15 K8X N21 HN21 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 K8X SMILES_CANONICAL CACTVS 3.352 "Ic1c(I)c(I)c2nc[nH]c2c1I" K8X SMILES CACTVS 3.352 "Ic1c(I)c(I)c2nc[nH]c2c1I" K8X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1[nH]c2c(n1)c(c(c(c2I)I)I)I" K8X SMILES "OpenEye OEToolkits" 1.7.0 "c1[nH]c2c(n1)c(c(c(c2I)I)I)I" K8X InChI InChI 1.03 "InChI=1S/C7H2I4N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)" K8X InChIKey InChI 1.03 ZUHFPYANLLWSJR-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 K8X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 4,5,6,7-tetraiodo-1H-benzimidazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K8X "Create component" 2009-12-04 RCSB K8X "Modify aromatic_flag" 2011-06-04 RCSB K8X "Modify descriptor" 2011-06-04 RCSB #