data_0N7 # _chem_comp.id 0N7 _chem_comp.name "2-hydroxyisoquinoline-1,3(2H,4H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2012-08-03 _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 177.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0N7 _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 4E5F _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 0N7 O13 O13 O 0 1 N N N -14.324 -19.174 -24.522 0.720 -2.274 0.002 O13 0N7 1 0N7 C10 C10 C 0 1 N N N -13.370 -18.358 -24.519 0.592 -1.065 0.001 C10 0N7 2 0N7 N9 N9 N 0 1 N N N -12.739 -18.039 -23.304 1.690 -0.297 0.001 N9 0N7 3 0N7 O12 O12 O 0 1 N N N -13.141 -18.576 -22.264 2.956 -0.931 0.001 O12 0N7 4 0N7 C8 C8 C 0 1 N N N -11.655 -17.124 -23.264 1.647 1.046 0.000 C8 0N7 5 0N7 O11 O11 O 0 1 N N N -11.116 -16.865 -22.169 2.676 1.688 -0.001 O11 0N7 6 0N7 C7 C7 C 0 1 N N N -11.108 -16.434 -24.495 0.311 1.756 -0.001 C7 0N7 7 0N7 C2 C2 C 0 1 Y N N -11.797 -16.794 -25.732 -0.931 0.895 -0.000 C2 0N7 8 0N7 C3 C3 C 0 1 Y N N -12.871 -17.704 -25.773 -0.767 -0.494 -0.005 C3 0N7 9 0N7 C4 C4 C 0 1 Y N N -13.477 -17.994 -26.999 -1.893 -1.317 -0.004 C4 0N7 10 0N7 C5 C5 C 0 1 Y N N -13.026 -17.387 -28.179 -3.152 -0.752 0.000 C5 0N7 11 0N7 C6 C6 C 0 1 Y N N -11.956 -16.484 -28.136 -3.303 0.624 0.005 C6 0N7 12 0N7 C1 C1 C 0 1 Y N N -11.346 -16.192 -26.912 -2.188 1.448 -0.001 C1 0N7 13 0N7 H1 H1 H 0 1 N N N -13.864 -19.159 -22.467 2.912 -1.897 0.001 H1 0N7 14 0N7 H2 H2 H 0 1 N N N -10.046 -16.702 -24.599 0.273 2.398 0.879 H2 0N7 15 0N7 H3 H3 H 0 1 N N N -11.199 -15.347 -24.352 0.272 2.397 -0.881 H3 0N7 16 0N7 H4 H4 H 0 1 N N N -14.300 -18.692 -27.037 -1.780 -2.391 -0.008 H4 0N7 17 0N7 H5 H5 H 0 1 N N N -13.503 -17.615 -29.121 -4.025 -1.387 0.005 H5 0N7 18 0N7 H6 H6 H 0 1 N N N -11.604 -16.016 -29.043 -4.292 1.056 0.009 H6 0N7 19 0N7 H7 H7 H 0 1 N N N -10.520 -15.497 -26.877 -2.308 2.522 0.002 H7 0N7 20 # 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 0N7 C5 C6 DOUB Y N 1 0N7 C5 C4 SING Y N 2 0N7 C6 C1 SING Y N 3 0N7 C4 C3 DOUB Y N 4 0N7 C1 C2 DOUB Y N 5 0N7 C3 C2 SING Y N 6 0N7 C3 C10 SING N N 7 0N7 C2 C7 SING N N 8 0N7 O13 C10 DOUB N N 9 0N7 C10 N9 SING N N 10 0N7 C7 C8 SING N N 11 0N7 N9 C8 SING N N 12 0N7 N9 O12 SING N N 13 0N7 C8 O11 DOUB N N 14 0N7 O12 H1 SING N N 15 0N7 C7 H2 SING N N 16 0N7 C7 H3 SING N N 17 0N7 C4 H4 SING N N 18 0N7 C5 H5 SING N N 19 0N7 C6 H6 SING N N 20 0N7 C1 H7 SING N N 21 # 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 0N7 SMILES ACDLabs 12.01 "O=C2c1c(cccc1)CC(=O)N2O" 0N7 InChI InChI 1.03 "InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2" 0N7 InChIKey InChI 1.03 ZXAICCBFIBBVAR-UHFFFAOYSA-N 0N7 SMILES_CANONICAL CACTVS 3.370 "ON1C(=O)Cc2ccccc2C1=O" 0N7 SMILES CACTVS 3.370 "ON1C(=O)Cc2ccccc2C1=O" 0N7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(=O)N(C2=O)O" 0N7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)CC(=O)N(C2=O)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 0N7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxyisoquinoline-1,3(2H,4H)-dione" 0N7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-oxidanyl-4H-isoquinoline-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 0N7 "Create component" 2012-03-15 RCSB #