data_RXA # _chem_comp.id RXA _chem_comp.name "isoquinoline-1,3,4(2H)-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 2008-06-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 175.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RXA _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 3DEH _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 RXA OAA OAA O 0 1 N N N -51.015 13.818 -21.549 -3.177 -0.451 -0.002 OAA RXA 1 RXA CAI CAI C 0 1 N N N -49.781 14.000 -21.348 -2.008 -0.127 -0.002 CAI RXA 2 RXA NAH NAH N 0 1 N N N -49.132 13.533 -20.241 -1.674 1.174 0.001 NAH RXA 3 RXA CAK CAK C 0 1 N N N -49.088 14.705 -22.319 -0.943 -1.179 0.000 CAK RXA 4 RXA OAC OAC O 0 1 N N N -49.745 15.093 -23.312 -1.228 -2.359 0.002 OAC RXA 5 RXA CAM CAM C 0 1 Y N N -47.710 14.939 -22.169 0.465 -0.736 -0.000 CAM RXA 6 RXA CAL CAL C 0 1 Y N N -47.050 14.455 -21.025 0.728 0.650 -0.003 CAL RXA 7 RXA CAF CAF C 0 1 Y N N -45.669 14.693 -20.863 2.044 1.097 -0.003 CAF RXA 8 RXA CAJ CAJ C 0 1 N N N -47.790 13.746 -20.042 -0.401 1.600 0.001 CAJ RXA 9 RXA OAB OAB O 0 1 N N N -47.212 13.305 -18.986 -0.174 2.793 0.003 OAB RXA 10 RXA CAG CAG C 0 1 Y N N -46.986 15.634 -23.147 1.517 -1.645 0.002 CAG RXA 11 RXA CAE CAE C 0 1 Y N N -45.607 15.874 -22.995 2.821 -1.180 0.001 CAE RXA 12 RXA CAD CAD C 0 1 Y N N -44.944 15.409 -21.843 3.081 0.179 -0.001 CAD RXA 13 RXA HNAH HNAH H 0 0 N N N -49.649 13.021 -19.555 -2.384 1.835 0.004 HNAH RXA 14 RXA HAF HAF H 0 1 N N N -45.162 14.325 -19.983 2.257 2.155 -0.005 HAF RXA 15 RXA HAG HAG H 0 1 N N N -47.494 15.991 -24.031 1.318 -2.706 0.004 HAG RXA 16 RXA HAE HAE H 0 1 N N N -45.061 16.411 -23.757 3.641 -1.883 0.002 HAE RXA 17 RXA HAD HAD H 0 1 N N N -43.889 15.598 -21.709 4.103 0.527 -0.001 HAD RXA 18 # 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 RXA OAA CAI DOUB N N 1 RXA CAI NAH SING N N 2 RXA CAI CAK SING N N 3 RXA NAH CAJ SING N N 4 RXA CAK OAC DOUB N N 5 RXA CAK CAM SING N N 6 RXA CAM CAL DOUB Y N 7 RXA CAM CAG SING Y N 8 RXA CAL CAF SING Y N 9 RXA CAL CAJ SING N N 10 RXA CAF CAD DOUB Y N 11 RXA CAJ OAB DOUB N N 12 RXA CAG CAE DOUB Y N 13 RXA CAE CAD SING Y N 14 RXA NAH HNAH SING N N 15 RXA CAF HAF SING N N 16 RXA CAG HAG SING N N 17 RXA CAE HAE SING N N 18 RXA CAD HAD SING N N 19 # 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 RXA SMILES ACDLabs 10.04 "O=C2c1c(cccc1)C(=O)C(=O)N2" RXA SMILES_CANONICAL CACTVS 3.341 "O=C1NC(=O)c2ccccc2C1=O" RXA SMILES CACTVS 3.341 "O=C1NC(=O)c2ccccc2C1=O" RXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C(=O)NC2=O" RXA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)C(=O)C(=O)NC2=O" RXA InChI InChI 1.03 "InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)" RXA InChIKey InChI 1.03 YIOFGHHAURBGSJ-UHFFFAOYSA-N # 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 RXA "SYSTEMATIC NAME" ACDLabs 10.04 "isoquinoline-1,3,4(2H)-trione" RXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 isoquinoline-1,3,4-trione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RXA "Create component" 2008-06-13 PDBJ RXA "Modify aromatic_flag" 2011-06-04 RCSB RXA "Modify descriptor" 2011-06-04 RCSB #