data_4YO
# 
_chem_comp.id                                    4YO 
_chem_comp.name                                  "6-bromo-3,4-dihydroquinoxalin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-25 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        227.058 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4YO 
_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        5C85 
_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 
4YO O   O1  O  0 1 N N N 14.699 0.598 -8.452 -4.918 -0.271 0.011  O    4YO 1  
4YO C   C1  C  0 1 N N N 14.687 1.255 -7.413 -3.732 -0.030 -0.072 C    4YO 2  
4YO CA  C2  C  0 1 N N N 15.798 2.023 -7.048 -3.278 1.375  -0.377 CA   4YO 3  
4YO N   N1  N  0 1 N N N 15.766 2.495 -5.641 -1.957 1.595  0.232  N    4YO 4  
4YO CAL C3  C  0 1 Y N N 14.568 2.559 -4.924 -1.012 0.564  0.137  CAL  4YO 5  
4YO CAE C4  C  0 1 Y N N 14.508 3.242 -3.717 0.344  0.839  0.110  CAE  4YO 6  
4YO CAJ C5  C  0 1 Y N N 13.305 3.291 -3.032 1.253  -0.200 0.012  CAJ  4YO 7  
4YO BR1 BR1 BR 0 0 N N N 13.197 4.210 -1.393 3.107  0.169  -0.025 BRAB 4YO 8  
4YO CAC C6  C  0 1 Y N N 12.176 2.664 -3.547 0.808  -1.509 -0.060 CAC  4YO 9  
4YO CAD C7  C  0 1 Y N N 12.238 1.984 -4.753 -0.545 -1.789 -0.032 CAD  4YO 10 
4YO CAK C8  C  0 1 Y N N 13.437 1.941 -5.442 -1.462 -0.756 0.069  CAK  4YO 11 
4YO NAH N2  N  0 1 N N N 13.526 1.248 -6.651 -2.837 -1.018 0.115  NAH  4YO 12 
4YO H1  H1  H  0 1 N N N 16.702 1.413 -7.188 -3.209 1.510  -1.456 H1   4YO 13 
4YO H2  H2  H  0 1 N N N 15.843 2.902 -7.707 -3.993 2.087  0.036  H2   4YO 14 
4YO H3  H3  H  0 1 N N N 16.372 1.890 -5.125 -1.747 2.426  0.685  H3   4YO 15 
4YO H4  H4  H  0 1 N N N 15.386 3.728 -3.318 0.691  1.860  0.165  H4   4YO 16 
4YO H5  H5  H  0 1 N N N 11.244 2.707 -3.003 1.523  -2.315 -0.138 H5   4YO 17 
4YO H6  H6  H  0 1 N N N 11.361 1.494 -5.150 -0.887 -2.812 -0.088 H6   4YO 18 
4YO H7  H7  H  0 1 N N N 12.733 0.733 -6.977 -3.148 -1.922 0.279  H7   4YO 19 
# 
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 
4YO O   C   DOUB N N 1  
4YO C   CA  SING N N 2  
4YO C   NAH SING N N 3  
4YO CA  N   SING N N 4  
4YO NAH CAK SING N N 5  
4YO N   CAL SING N N 6  
4YO CAK CAL DOUB Y N 7  
4YO CAK CAD SING Y N 8  
4YO CAL CAE SING Y N 9  
4YO CAD CAC DOUB Y N 10 
4YO CAE CAJ DOUB Y N 11 
4YO CAC CAJ SING Y N 12 
4YO CAJ BR1 SING N N 13 
4YO CA  H1  SING N N 14 
4YO CA  H2  SING N N 15 
4YO N   H3  SING N N 16 
4YO CAE H4  SING N N 17 
4YO CAC H5  SING N N 18 
4YO CAD H6  SING N N 19 
4YO NAH H7  SING N N 20 
# 
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 
4YO SMILES           ACDLabs              12.01 "O=C2CNc1cc(Br)ccc1N2"                                                      
4YO InChI            InChI                1.03  "InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)" 
4YO InChIKey         InChI                1.03  AFHCUZXZHPMRQJ-UHFFFAOYSA-N                                                 
4YO SMILES_CANONICAL CACTVS               3.385 "Brc1ccc2NC(=O)CNc2c1"                                                      
4YO SMILES           CACTVS               3.385 "Brc1ccc2NC(=O)CNc2c1"                                                      
4YO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Br)NCC(=O)N2"                                                    
4YO SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Br)NCC(=O)N2"                                                    
# 
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 
4YO "SYSTEMATIC NAME" ACDLabs              12.01 "6-bromo-3,4-dihydroquinoxalin-2(1H)-one"  
4YO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-bromanyl-3,4-dihydro-1H-quinoxalin-2-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 
4YO "Create component" 2015-06-25 EBI  
4YO "Initial release"  2016-05-25 RCSB 
# 
