data_KJU # _chem_comp.id KJU _chem_comp.name "6-chloro-2H-1,4-benzoxazin-3(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2015-05-08 _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 183.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJU _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 5AIB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KJU C1 C1 C 0 1 Y N N 17.643 -10.081 -13.211 1.809 -1.343 -0.006 C1 KJU 1 KJU C2 C2 C 0 1 Y N N 16.360 -10.105 -12.697 0.531 -1.868 -0.073 C2 KJU 2 KJU C3 C3 C 0 1 Y N N 16.177 -10.077 -11.330 -0.561 -1.020 -0.131 C3 KJU 3 KJU C4 C4 C 0 1 Y N N 17.262 -10.021 -10.483 -0.370 0.361 -0.123 C4 KJU 4 KJU C5 C5 C 0 1 Y N N 18.547 -9.983 -10.975 0.912 0.882 -0.055 C5 KJU 5 KJU C6 C6 C 0 1 Y N N 18.714 -10.013 -12.345 1.999 0.028 0.003 C6 KJU 6 KJU CL7 CL7 CL 0 0 N N N 20.303 -9.966 -12.990 3.607 0.678 0.088 CL7 KJU 7 KJU N8 N8 N 0 1 N N N 17.082 -9.993 -9.110 -1.485 1.208 -0.184 N8 KJU 8 KJU C9 C9 C 0 1 N N N 15.832 -9.988 -8.553 -2.710 0.697 0.068 C9 KJU 9 KJU O10 O10 O 0 1 N N N 15.646 -9.827 -7.358 -3.693 1.404 -0.009 O10 KJU 10 KJU C11 C11 C 0 1 N N N 14.676 -10.250 -9.486 -2.851 -0.756 0.445 C11 KJU 11 KJU O12 O12 O 0 1 N N N 14.871 -10.083 -10.884 -1.824 -1.520 -0.194 O12 KJU 12 KJU H1 H1 H 0 1 N N N 17.805 -10.115 -14.278 2.661 -2.005 0.044 H1 KJU 13 KJU H2 H2 H 0 1 N N N 15.508 -10.145 -13.360 0.386 -2.938 -0.080 H2 KJU 14 KJU H5 H5 H 0 1 N N N 19.397 -9.931 -10.311 1.062 1.951 -0.048 H5 KJU 15 KJU HN8 HN8 H 0 1 N N N 17.884 -9.976 -8.512 -1.379 2.147 -0.403 HN8 KJU 16 KJU H11 H11 H 0 1 N N N 14.362 -11.292 -9.326 -2.761 -0.861 1.526 H11 KJU 17 KJU H11A H11A H 0 0 N N N 13.862 -9.572 -9.190 -3.827 -1.121 0.125 H11A KJU 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 KJU C1 C2 DOUB Y N 1 KJU C1 C6 SING Y N 2 KJU C2 C3 SING Y N 3 KJU C3 C4 DOUB Y N 4 KJU C3 O12 SING N N 5 KJU C4 C5 SING Y N 6 KJU C4 N8 SING N N 7 KJU C5 C6 DOUB Y N 8 KJU C6 CL7 SING N N 9 KJU N8 C9 SING N N 10 KJU C9 O10 DOUB N N 11 KJU C9 C11 SING N N 12 KJU C11 O12 SING N N 13 KJU C1 H1 SING N N 14 KJU C2 H2 SING N N 15 KJU C5 H5 SING N N 16 KJU N8 HN8 SING N N 17 KJU C11 H11 SING N N 18 KJU C11 H11A 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 KJU SMILES ACDLabs 12.01 "Clc2ccc1OCC(=O)Nc1c2" KJU InChI InChI 1.03 "InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)" KJU InChIKey InChI 1.03 OBPIPKQQNRACHV-UHFFFAOYSA-N KJU SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2OCC(=O)Nc2c1" KJU SMILES CACTVS 3.385 "Clc1ccc2OCC(=O)Nc2c1" KJU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)NC(=O)CO2" KJU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)NC(=O)CO2" # 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 KJU "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-2H-1,4-benzoxazin-3(4H)-one" KJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-chloranyl-4H-1,4-benzoxazin-3-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 KJU "Create component" 2015-02-12 EBI KJU "Initial release" 2015-05-13 RCSB #