data_KT7 # _chem_comp.id KT7 _chem_comp.name "5-hydroxy-1H-isoindole-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-13 _chem_comp.pdbx_modified_date 2019-05-03 _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 163.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KT7 _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 6NLG _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 KT7 C10 C1 C 0 1 Y N N -6.187 -51.507 6.174 -1.279 1.011 0.015 C10 KT7 1 KT7 C02 C2 C 0 1 N N N -7.386 -51.515 3.781 1.343 1.291 0.001 C02 KT7 2 KT7 C04 C3 C 0 1 N N N -8.899 -53.189 4.303 1.813 -0.877 -0.007 C04 KT7 3 KT7 C05 C4 C 0 1 Y N N -8.043 -52.938 5.522 0.340 -0.785 0.002 C05 KT7 4 KT7 C06 C5 C 0 1 Y N N -8.034 -53.528 6.798 -0.687 -1.717 0.006 C06 KT7 5 KT7 C07 C6 C 0 1 Y N N -7.099 -53.109 7.750 -2.003 -1.291 0.020 C07 KT7 6 KT7 C08 C7 C 0 1 Y N N -6.185 -52.095 7.437 -2.302 0.065 0.019 C08 KT7 7 KT7 C11 C8 C 0 1 Y N N -7.127 -51.939 5.203 0.040 0.593 0.007 C11 KT7 8 KT7 N03 N1 N 0 1 N N N -8.471 -52.300 3.279 2.322 0.368 -0.007 N03 KT7 9 KT7 O01 O1 O 0 1 N N N -6.785 -50.661 3.146 1.503 2.495 0.003 O01 KT7 10 KT7 O09 O2 O 0 1 N N N -5.271 -51.685 8.378 -3.597 0.471 0.022 O09 KT7 11 KT7 O12 O3 O 0 1 N N N -9.801 -53.995 4.179 2.459 -1.906 -0.013 O12 KT7 12 KT7 H1 H1 H 0 1 N N N -5.478 -50.728 5.936 -1.515 2.065 0.015 H1 KT7 13 KT7 H2 H2 H 0 1 N N N -8.747 -54.302 7.042 -0.460 -2.773 0.002 H2 KT7 14 KT7 H3 H3 H 0 1 N N N -7.082 -53.568 8.728 -2.803 -2.017 0.023 H3 KT7 15 KT7 H4 H4 H 0 1 N N N -8.863 -52.235 2.361 3.270 0.574 -0.012 H4 KT7 16 KT7 H5 H5 H 0 1 N N N -5.399 -52.178 9.180 -3.975 0.588 -0.860 H5 KT7 17 # # 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 KT7 O01 C02 DOUB N N 1 KT7 N03 C02 SING N N 2 KT7 N03 C04 SING N N 3 KT7 C02 C11 SING N N 4 KT7 O12 C04 DOUB N N 5 KT7 C04 C05 SING N N 6 KT7 C11 C05 DOUB Y N 7 KT7 C11 C10 SING Y N 8 KT7 C05 C06 SING Y N 9 KT7 C10 C08 DOUB Y N 10 KT7 C06 C07 DOUB Y N 11 KT7 C08 C07 SING Y N 12 KT7 C08 O09 SING N N 13 KT7 C10 H1 SING N N 14 KT7 C06 H2 SING N N 15 KT7 C07 H3 SING N N 16 KT7 N03 H4 SING N N 17 KT7 O09 H5 SING N N 18 # # 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 KT7 SMILES ACDLabs 12.01 "c1c(ccc2C(NC(c12)=O)=O)O" KT7 InChI InChI 1.03 "InChI=1S/C8H5NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-3,10H,(H,9,11,12)" KT7 InChIKey InChI 1.03 NHXFINXXELODNV-UHFFFAOYSA-N KT7 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2C(=O)NC(=O)c2c1" KT7 SMILES CACTVS 3.385 "Oc1ccc2C(=O)NC(=O)c2c1" KT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)C(=O)NC2=O" KT7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)C(=O)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 KT7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-1H-isoindole-1,3(2H)-dione" KT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-oxidanylisoindole-1,3-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KT7 "Create component" 2019-01-13 RCSB KT7 "Initial release" 2019-05-08 RCSB ##