data_8NY # _chem_comp.id 8NY _chem_comp.name 5-iodanyl-1H-indazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 I N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-06 _chem_comp.pdbx_modified_date 2015-05-08 _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 244.032 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NY _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 5AKX _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 8NY C1 C1 C 0 1 Y N N 17.040 10.170 12.940 -0.466 -1.516 -0.000 C1 8NY 1 8NY C2 C2 C 0 1 Y N N 15.746 10.267 12.421 -1.811 -1.753 -0.000 C2 8NY 2 8NY C3 C3 C 0 1 Y N N 15.589 9.997 11.015 -2.704 -0.685 0.000 C3 8NY 3 8NY C4 C4 C 0 1 Y N N 16.673 9.648 10.138 -2.207 0.633 0.000 C4 8NY 4 8NY C5 C5 C 0 1 Y N N 17.940 9.558 10.657 -0.824 0.851 -0.000 C5 8NY 5 8NY C6 C6 C 0 1 Y N N 18.096 9.822 12.082 0.027 -0.216 -0.000 C6 8NY 6 8NY I7 I7 I 0 1 N N N 20.002 9.644 12.959 2.097 0.108 0.000 I7 8NY 7 8NY C8 C8 C 0 1 Y N N 16.074 9.479 8.883 -3.372 1.511 0.000 C8 8NY 8 8NY N9 N9 N 0 1 Y N N 14.748 9.685 8.967 -4.436 0.760 -0.000 N9 8NY 9 8NY N10 N10 N 0 1 Y N N 14.461 10.013 10.246 -4.071 -0.590 0.000 N10 8NY 10 8NY H1 H1 H 0 1 N N N 17.225 10.360 13.987 0.223 -2.348 0.004 H1 8NY 11 8NY H2 H2 H 0 1 N N N 14.904 10.532 13.044 -2.181 -2.768 -0.000 H2 8NY 12 8NY H5 H5 H 0 1 N N N 18.786 9.302 10.036 -0.434 1.858 -0.001 H5 8NY 13 8NY H8 H8 H 0 1 N N N 16.602 9.220 7.977 -3.355 2.591 0.001 H8 8NY 14 8NY HN10 HN10 H 0 0 N N N 13.547 10.237 10.583 -4.687 -1.339 0.000 HN10 8NY 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 8NY C1 C2 DOUB Y N 1 8NY C1 C6 SING Y N 2 8NY C2 C3 SING Y N 3 8NY C3 C4 DOUB Y N 4 8NY C3 N10 SING Y N 5 8NY C4 C5 SING Y N 6 8NY C4 C8 SING Y N 7 8NY C5 C6 DOUB Y N 8 8NY C6 I7 SING N N 9 8NY C8 N9 DOUB Y N 10 8NY N9 N10 SING Y N 11 8NY C1 H1 SING N N 12 8NY C2 H2 SING N N 13 8NY C5 H5 SING N N 14 8NY C8 H8 SING N N 15 8NY N10 HN10 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 8NY InChI InChI 1.03 "InChI=1S/C7H5IN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)" 8NY InChIKey InChI 1.03 CGCHCLICSHIAAM-UHFFFAOYSA-N 8NY SMILES_CANONICAL CACTVS 3.385 "Ic1ccc2[nH]ncc2c1" 8NY SMILES CACTVS 3.385 "Ic1ccc2[nH]ncc2c1" 8NY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1I)cn[nH]2" 8NY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1I)cn[nH]2" # 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 8NY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-iodanyl-1H-indazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NY "Create component" 2015-03-06 EBI 8NY "Initial release" 2015-05-13 RCSB #