data_IHQ # _chem_comp.id IHQ _chem_comp.name 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 I N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-06 _chem_comp.pdbx_modified_date 2020-01-10 _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 385.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6KOC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 IHQ C1 C1 C 0 1 Y N N -47.010 -4.210 -27.721 4.492 0.892 0.869 C1 IHQ 1 IHQ C13 C2 C 0 1 N N N -50.421 -6.710 -31.703 -0.810 0.469 -1.130 C13 IHQ 2 IHQ C2 C3 C 0 1 Y N N -46.131 -3.224 -28.154 5.112 2.111 0.829 C2 IHQ 3 IHQ C3 C4 C 0 1 Y N N -46.070 -2.848 -29.494 4.457 3.218 0.308 C3 IHQ 4 IHQ C4 C5 C 0 1 Y N N -46.886 -3.445 -30.450 3.172 3.111 -0.178 C4 IHQ 5 IHQ C5 C6 C 0 1 Y N N -47.784 -4.434 -30.071 2.523 1.881 -0.147 C5 IHQ 6 IHQ C6 C7 C 0 1 Y N N -47.844 -4.830 -28.640 3.194 0.761 0.377 C6 IHQ 7 IHQ C7 C8 C 0 1 N N N -48.797 -5.887 -28.215 2.490 -0.532 0.400 C7 IHQ 8 IHQ C8 C9 C 0 1 N N N -49.657 -6.509 -29.250 1.170 -0.573 -0.109 C8 IHQ 9 IHQ C9 C10 C 0 1 N N N -49.543 -6.059 -30.661 0.597 0.547 -0.595 C9 IHQ 10 IHQ I20 I1 I 0 1 N N N -51.024 -8.002 -28.737 0.105 -2.377 -0.109 I20 IHQ 11 IHQ N10 N1 N 0 1 N N N -48.621 -5.050 -31.031 1.240 1.740 -0.626 N10 IHQ 12 IHQ O11 O1 O 0 1 N N N -48.533 -4.643 -32.403 0.573 2.871 -1.157 O11 IHQ 13 IHQ O12 O2 O 0 1 N N N -48.871 -6.242 -27.020 3.026 -1.534 0.843 O12 IHQ 14 IHQ H1 H1 H 0 1 N N N -47.043 -4.491 -26.679 5.008 0.035 1.276 H1 IHQ 15 IHQ H2 H2 H 0 1 N N N -51.198 -7.456 -31.480 -0.915 1.146 -1.978 H2 IHQ 16 IHQ H3 H3 H 0 1 N N N -50.570 -6.318 -32.720 -1.019 -0.551 -1.453 H3 IHQ 17 IHQ H5 H5 H 0 1 N N N -45.483 -2.740 -27.438 6.119 2.212 1.207 H5 IHQ 18 IHQ H6 H6 H 0 1 N N N -45.376 -2.078 -29.797 4.960 4.173 0.284 H6 IHQ 19 IHQ H7 H7 H 0 1 N N N -46.821 -3.140 -31.484 2.670 3.980 -0.578 H7 IHQ 20 IHQ H8 H8 H 0 1 N N N -47.875 -3.964 -32.491 1.100 3.681 -1.142 H8 IHQ 21 IHQ C10 C11 C 0 1 N N N ? ? ? -1.796 0.869 -0.032 C10 IHQ 22 IHQ C11 C12 C 0 1 N N N ? ? ? -3.224 0.789 -0.575 C11 IHQ 23 IHQ C12 C13 C 0 1 N N N ? ? ? -4.211 1.189 0.523 C12 IHQ 24 IHQ C14 C14 C 0 1 N N N ? ? ? -5.639 1.109 -0.020 C14 IHQ 25 IHQ C15 C15 C 0 1 N N N ? ? ? -6.626 1.509 1.079 C15 IHQ 26 IHQ C16 C16 C 0 1 N N N ? ? ? -8.054 1.429 0.535 C16 IHQ 27 IHQ H4 H4 H 0 1 N N N ? ? ? -1.692 0.191 0.815 H4 IHQ 28 IHQ H9 H9 H 0 1 N N N ? ? ? -1.587 1.888 0.291 H9 IHQ 29 IHQ H10 H10 H 0 1 N N N ? ? ? -3.329 1.467 -1.422 H10 IHQ 30 IHQ H11 H11 H 0 1 N N N ? ? ? -3.434 -0.231 -0.898 H11 IHQ 31 IHQ H12 H12 H 0 1 N N N ? ? ? -4.106 0.511 1.370 H12 IHQ 32 IHQ H13 H13 H 0 1 N N N ? ? ? -4.002 2.209 0.846 H13 IHQ 33 IHQ H14 H14 H 0 1 N N N ? ? ? -5.744 1.787 -0.867 H14 IHQ 34 IHQ H15 H15 H 0 1 N N N ? ? ? -5.849 0.089 -0.343 H15 IHQ 35 IHQ H16 H16 H 0 1 N N N ? ? ? -6.521 0.831 1.926 H16 IHQ 36 IHQ H17 H17 H 0 1 N N N ? ? ? -6.417 2.529 1.401 H17 IHQ 37 IHQ H18 H18 H 0 1 N N N ? ? ? -8.264 0.409 0.213 H18 IHQ 38 IHQ H19 H19 H 0 1 N N N ? ? ? -8.757 1.714 1.318 H19 IHQ 39 IHQ H20 H20 H 0 1 N N N ? ? ? -8.159 2.107 -0.312 H20 IHQ 40 # # 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 IHQ O11 N10 SING N N 1 IHQ C13 C9 SING N N 2 IHQ N10 C9 SING N N 3 IHQ N10 C5 SING N N 4 IHQ C9 C8 DOUB N N 5 IHQ C4 C5 DOUB Y N 6 IHQ C4 C3 SING Y N 7 IHQ C5 C6 SING Y N 8 IHQ C3 C2 DOUB Y N 9 IHQ C8 I20 SING N N 10 IHQ C8 C7 SING N N 11 IHQ C6 C7 SING N N 12 IHQ C6 C1 DOUB Y N 13 IHQ C7 O12 DOUB N N 14 IHQ C2 C1 SING Y N 15 IHQ C1 H1 SING N N 16 IHQ C13 H2 SING N N 17 IHQ C13 H3 SING N N 18 IHQ C2 H5 SING N N 19 IHQ C3 H6 SING N N 20 IHQ C4 H7 SING N N 21 IHQ O11 H8 SING N N 22 IHQ C13 C10 SING N N 23 IHQ C10 C11 SING N N 24 IHQ C11 C12 SING N N 25 IHQ C12 C14 SING N N 26 IHQ C14 C15 SING N N 27 IHQ C15 C16 SING N N 28 IHQ C10 H4 SING N N 29 IHQ C10 H9 SING N N 30 IHQ C11 H10 SING N N 31 IHQ C11 H11 SING N N 32 IHQ C12 H12 SING N N 33 IHQ C12 H13 SING N N 34 IHQ C14 H14 SING N N 35 IHQ C14 H15 SING N N 36 IHQ C15 H16 SING N N 37 IHQ C15 H17 SING N N 38 IHQ C16 H18 SING N N 39 IHQ C16 H19 SING N N 40 IHQ C16 H20 SING N N 41 # # 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 IHQ InChI InChI 1.03 "InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3" IHQ InChIKey InChI 1.03 KWUZRGREQVAAQR-UHFFFAOYSA-N IHQ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC1=C(I)C(=O)c2ccccc2N1O" IHQ SMILES CACTVS 3.385 "CCCCCCCC1=C(I)C(=O)c2ccccc2N1O" IHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC1=C(C(=O)c2ccccc2N1O)I" IHQ SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC1=C(C(=O)c2ccccc2N1O)I" # _pdbx_chem_comp_identifier.comp_id IHQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 2-heptyl-3-iodanyl-1-oxidanyl-quinolin-4-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 IHQ "Create component" 2019-09-06 PDBJ IHQ "Initial release" 2020-01-15 RCSB ##