data_J9W # _chem_comp.id J9W _chem_comp.name "1,3-benzoxazine-2,4-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 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 J9W _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 6QON _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 J9W C10 C1 C 0 1 N N N -19.872 -18.692 12.525 -0.703 -1.351 -0.001 C10 J9W 1 J9W N12 N1 N 0 1 N N N -19.472 -17.416 12.712 -1.882 -0.688 -0.001 N12 J9W 2 J9W O01 O1 O 0 1 N N N -20.003 -15.249 12.920 -2.995 1.209 -0.000 O01 J9W 3 J9W C02 C2 C 0 1 N N N -20.372 -16.398 12.752 -1.914 0.654 -0.000 C02 J9W 4 J9W O03 O2 O 0 1 N N N -21.704 -16.666 12.606 -0.806 1.409 0.001 O03 J9W 5 J9W C04 C3 C 0 1 Y N N -22.158 -17.964 12.378 0.426 0.848 0.001 C04 J9W 6 J9W C05 C4 C 0 1 Y N N -23.543 -18.241 12.175 1.572 1.625 0.001 C05 J9W 7 J9W C06 C5 C 0 1 Y N N -23.983 -19.534 11.944 2.814 1.018 0.001 C06 J9W 8 J9W C07 C6 C 0 1 Y N N -23.047 -20.562 11.923 2.925 -0.363 -0.001 C07 J9W 9 J9W C08 C7 C 0 1 Y N N -21.694 -20.307 12.109 1.793 -1.153 -0.001 C08 J9W 10 J9W C09 C8 C 0 1 Y N N -21.252 -18.973 12.344 0.538 -0.552 -0.001 C09 J9W 11 J9W O11 O3 O 0 1 N N N -19.053 -19.593 12.483 -0.666 -2.566 0.003 O11 J9W 12 J9W H1 H1 H 0 1 N N N -18.498 -17.217 12.823 -2.713 -1.188 -0.002 H1 J9W 13 J9W H2 H2 H 0 1 N N N -24.258 -17.432 12.202 1.496 2.702 0.002 H2 J9W 14 J9W H3 H3 H 0 1 N N N -25.031 -19.739 11.784 3.706 1.626 0.001 H3 J9W 15 J9W H4 H4 H 0 1 N N N -23.378 -21.577 11.759 3.902 -0.824 -0.002 H4 J9W 16 J9W H5 H5 H 0 1 N N N -20.980 -21.117 12.076 1.881 -2.229 -0.003 H5 J9W 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 J9W C07 C06 DOUB Y N 1 J9W C07 C08 SING Y N 2 J9W C06 C05 SING Y N 3 J9W C08 C09 DOUB Y N 4 J9W C05 C04 DOUB Y N 5 J9W C09 C04 SING Y N 6 J9W C09 C10 SING N N 7 J9W C04 O03 SING N N 8 J9W O11 C10 DOUB N N 9 J9W C10 N12 SING N N 10 J9W O03 C02 SING N N 11 J9W N12 C02 SING N N 12 J9W C02 O01 DOUB N N 13 J9W N12 H1 SING N N 14 J9W C05 H2 SING N N 15 J9W C06 H3 SING N N 16 J9W C07 H4 SING N N 17 J9W C08 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 J9W InChI InChI 1.03 "InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)" J9W InChIKey InChI 1.03 OAYRYNVEFFWSHK-UHFFFAOYSA-N J9W SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)c2ccccc2O1" J9W SMILES CACTVS 3.385 "O=C1NC(=O)c2ccccc2O1" J9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(=O)O2" J9W SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(=O)O2" # _pdbx_chem_comp_identifier.comp_id J9W _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 "1,3-benzoxazine-2,4-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 J9W "Create component" 2019-02-13 RCSB J9W "Initial release" 2020-02-26 RCSB ##