data_HHQ # _chem_comp.id HHQ _chem_comp.name "4-iodanyl-3~{H}-pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 I N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 220.996 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHQ _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 6Q48 _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 HHQ C4 C1 C 0 1 N N N 2.844 -6.815 -27.647 -0.951 1.473 0.003 C4 HHQ 1 HHQ C5 C2 C 0 1 N N N 3.662 -5.969 -28.317 -2.341 1.683 -0.001 C5 HHQ 2 HHQ N1 N1 N 0 1 N N N 3.263 -4.706 -28.597 -3.228 0.724 -0.002 N1 HHQ 3 HHQ C3 C3 C 0 1 N N N 1.624 -6.341 -27.161 -0.438 0.231 0.004 C3 HHQ 4 HHQ O1 O1 O 0 1 N N N 1.838 -3.033 -28.370 -3.741 -1.437 -0.003 O1 HHQ 5 HHQ C1 C4 C 0 1 N N N 2.078 -4.185 -28.156 -2.890 -0.571 -0.001 C1 HHQ 6 HHQ C2 C5 C 0 1 N N N 1.213 -5.064 -27.457 -1.417 -0.927 0.008 C2 HHQ 7 HHQ I1 I1 I 0 1 N N N 0.362 -7.576 -26.054 1.632 -0.093 -0.001 I1 HHQ 8 HHQ H1 H1 H 0 1 N N N 3.132 -7.844 -27.490 -0.285 2.323 -0.000 H1 HHQ 9 HHQ H2 H2 H 0 1 N N N 4.640 -6.304 -28.630 -2.698 2.702 -0.001 H2 HHQ 10 HHQ H3 H3 H 0 1 N N N 0.972 -4.578 -26.500 -1.212 -1.537 -0.872 H3 HHQ 11 HHQ H4 H4 H 0 1 N N N 0.299 -5.157 -28.061 -1.224 -1.539 0.890 H4 HHQ 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 HHQ N1 C5 DOUB N N 1 HHQ N1 C1 SING N N 2 HHQ O1 C1 DOUB N N 3 HHQ C5 C4 SING N N 4 HHQ C1 C2 SING N N 5 HHQ C4 C3 DOUB N N 6 HHQ C2 C3 SING N N 7 HHQ C3 I1 SING N N 8 HHQ C4 H1 SING N N 9 HHQ C5 H2 SING N N 10 HHQ C2 H3 SING N N 11 HHQ C2 H4 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 HHQ InChI InChI 1.03 "InChI=1S/C5H4INO/c6-4-1-2-7-5(8)3-4/h1-2H,3H2" HHQ InChIKey InChI 1.03 GRVSGGNZRNHMQI-UHFFFAOYSA-N HHQ SMILES_CANONICAL CACTVS 3.385 "IC1=CC=NC(=O)C1" HHQ SMILES CACTVS 3.385 "IC1=CC=NC(=O)C1" HHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C(=CC=NC1=O)I" HHQ SMILES "OpenEye OEToolkits" 2.0.6 "C1C(=CC=NC1=O)I" # _pdbx_chem_comp_identifier.comp_id HHQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-iodanyl-3~{H}-pyridin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HHQ "Create component" 2018-12-06 EBI HHQ "Initial release" 2019-03-20 RCSB ##