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 
# 
