data_IQD # _chem_comp.id IQD _chem_comp.name "5-hydroxyisoquinolin-1(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-02 _chem_comp.pdbx_modified_date 2014-10-10 _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 161.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQD _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 4PNT _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 IQD O01 O1 O 0 1 N N N 27.724 33.154 28.424 -2.584 1.531 0.026 O01 IQD 1 IQD C02 C1 C 0 1 Y N N 26.705 32.458 29.088 -1.810 0.413 0.017 C02 IQD 2 IQD C03 C2 C 0 1 Y N N 26.502 31.079 28.937 -2.400 -0.847 0.012 C03 IQD 3 IQD C04 C3 C 0 1 Y N N 25.349 30.459 29.628 -1.613 -1.984 0.003 C04 IQD 4 IQD C05 C4 C 0 1 Y N N 24.579 31.216 30.544 -0.236 -1.884 -0.003 C05 IQD 5 IQD C06 C5 C 0 1 Y N N 24.803 32.623 30.690 0.365 -0.626 0.001 C06 IQD 6 IQD C07 C6 C 0 1 N N N 23.933 33.512 31.467 1.832 -0.473 -0.005 C07 IQD 7 IQD O08 O2 O 0 1 N N N 23.010 32.906 32.247 2.529 -1.469 -0.014 O08 IQD 8 IQD N09 N1 N 0 1 N N N 24.115 34.831 31.605 2.420 0.732 -0.002 N09 IQD 9 IQD C10 C7 C 0 1 N N N 25.153 35.428 30.859 1.775 1.850 0.008 C10 IQD 10 IQD C11 C8 C 0 1 N N N 26.026 34.719 30.068 0.262 1.860 0.015 C11 IQD 11 IQD C12 C9 C 0 1 Y N N 25.840 33.283 29.936 -0.437 0.521 0.006 C12 IQD 12 IQD H1 H1 H 0 1 N N N 27.688 34.073 28.663 -2.815 1.856 -0.855 H1 IQD 13 IQD H2 H2 H 0 1 N N N 27.170 30.484 28.332 -3.476 -0.937 0.017 H2 IQD 14 IQD H3 H3 H 0 1 N N N 25.095 29.428 29.433 -2.079 -2.958 -0.000 H3 IQD 15 IQD H4 H4 H 0 1 N N N 23.818 30.729 31.136 0.374 -2.776 -0.010 H4 IQD 16 IQD H5 H5 H 0 1 N N N 25.268 36.501 30.912 2.318 2.783 0.010 H5 IQD 17 IQD H6 H6 H 0 1 N N N 27.035 34.879 30.476 -0.066 2.406 0.900 H6 IQD 18 IQD H7 H7 H 0 1 N N N 25.967 35.147 29.057 -0.074 2.415 -0.861 H7 IQD 19 # 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 IQD O01 C02 SING N N 1 IQD C03 C02 DOUB Y N 2 IQD C03 C04 SING Y N 3 IQD C02 C12 SING Y N 4 IQD C04 C05 DOUB Y N 5 IQD C12 C11 SING N N 6 IQD C12 C06 DOUB Y N 7 IQD C11 C10 SING N N 8 IQD C05 C06 SING Y N 9 IQD C06 C07 SING N N 10 IQD C10 N09 DOUB N N 11 IQD C07 N09 SING N N 12 IQD C07 O08 DOUB N N 13 IQD O01 H1 SING N N 14 IQD C03 H2 SING N N 15 IQD C04 H3 SING N N 16 IQD C05 H4 SING N N 17 IQD C10 H5 SING N N 18 IQD C11 H6 SING N N 19 IQD C11 H7 SING N N 20 # 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 IQD SMILES ACDLabs 12.01 O=C2N=CCc1c2cccc1O IQD InChI InChI 1.03 "InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,5,11H,4H2" IQD InChIKey InChI 1.03 CZNCPDOFCRAVBO-UHFFFAOYSA-N IQD SMILES_CANONICAL CACTVS 3.385 "Oc1cccc2C(=O)N=CCc12" IQD SMILES CACTVS 3.385 "Oc1cccc2C(=O)N=CCc12" IQD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)O)CC=NC2=O" IQD SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c(c1)O)CC=NC2=O" # 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 IQD "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxyisoquinolin-1(4H)-one" IQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-oxidanyl-4H-isoquinolin-1-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 IQD "Create component" 2014-06-02 RCSB IQD "Modify descriptor" 2014-09-05 RCSB IQD "Initial release" 2014-10-15 RCSB #