data_15E
# 
_chem_comp.id                                    15E 
_chem_comp.name                                  "6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 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                     2012-10-11 
_chem_comp.pdbx_modified_date                    2012-10-26 
_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                        241.085 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     15E 
_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        4HBV 
_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 
15E OAM OAM O  0 1 N N N 32.214 18.299 0.058  -4.591 -0.849 0.003  OAM 15E 1  
15E CAH CAH C  0 1 N N N 31.103 17.698 0.015  -3.446 -0.439 0.002  CAH 15E 2  
15E NAG NAG N  0 1 N N N 30.951 16.460 -0.694 -2.449 -1.332 0.000  NAG 15E 3  
15E CAD CAD C  0 1 Y N N 29.677 15.976 -1.064 -1.102 -0.966 -0.000 CAD 15E 4  
15E CAC CAC C  0 1 Y N N 29.528 15.069 -2.134 -0.105 -1.933 -0.002 CAC 15E 5  
15E CAB CAB C  0 1 Y N N 28.290 14.618 -2.511 1.223  -1.551 -0.002 CAB 15E 6  
15E CAA CAA C  0 1 Y N N 27.160 15.039 -1.835 1.564  -0.209 -0.000 CAA 15E 7  
15E BR  BR  BR 0 0 N N N 25.425 14.331 -2.322 3.385  0.303  0.000  BR  15E 8  
15E CAF CAF C  0 1 Y N N 27.297 15.889 -0.734 0.572  0.758  0.001  CAF 15E 9  
15E CAE CAE C  0 1 Y N N 28.549 16.404 -0.364 -0.750 0.379  0.001  CAE 15E 10 
15E CAJ CAJ C  0 1 N N N 28.746 17.274 0.757  -1.861 1.404  0.003  CAJ 15E 11 
15E NAI NAI N  0 1 N N N 29.993 18.153 0.647  -3.241 0.891  -0.001 NAI 15E 12 
15E CAL CAL C  0 1 N N N 30.035 19.340 1.512  -4.377 1.816  -0.005 CAL 15E 13 
15E H1  H1  H  0 1 N N N 31.764 15.929 -0.931 -2.672 -2.276 -0.001 H1  15E 14 
15E H2  H2  H  0 1 N N N 30.403 14.725 -2.665 -0.366 -2.980 -0.003 H2  15E 15 
15E H3  H3  H  0 1 N N N 28.197 13.931 -3.339 1.998  -2.302 -0.004 H3  15E 16 
15E H4  H4  H  0 1 N N N 26.423 16.154 -0.157 0.837  1.805  0.002  H4  15E 17 
15E H5  H5  H  0 1 N N N 27.867 17.929 0.846  -1.736 2.033  0.885  H5  15E 18 
15E H6  H6  H  0 1 N N N 28.836 16.657 1.663  -1.737 2.035  -0.877 H6  15E 19 
15E H7  H7  H  0 1 N N N 29.032 19.532 1.921  -5.308 1.249  -0.004 H7  15E 20 
15E H8  H8  H  0 1 N N N 30.741 19.167 2.338  -4.334 2.447  0.883  H8  15E 21 
15E H9  H9  H  0 1 N N N 30.364 20.210 0.925  -4.333 2.441  -0.897 H9  15E 22 
# 
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 
15E CAB CAC DOUB Y N 1  
15E CAB CAA SING Y N 2  
15E BR  CAA SING N N 3  
15E CAC CAD SING Y N 4  
15E CAA CAF DOUB Y N 5  
15E CAD NAG SING N N 6  
15E CAD CAE DOUB Y N 7  
15E CAF CAE SING Y N 8  
15E NAG CAH SING N N 9  
15E CAE CAJ SING N N 10 
15E CAH OAM DOUB N N 11 
15E CAH NAI SING N N 12 
15E NAI CAJ SING N N 13 
15E NAI CAL SING N N 14 
15E NAG H1  SING N N 15 
15E CAC H2  SING N N 16 
15E CAB H3  SING N N 17 
15E CAF H4  SING N N 18 
15E CAJ H5  SING N N 19 
15E CAJ H6  SING N N 20 
15E CAL H7  SING N N 21 
15E CAL H8  SING N N 22 
15E CAL H9  SING N N 23 
# 
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 
15E SMILES           ACDLabs              12.01 "Brc1ccc2NC(=O)N(Cc2c1)C"                                                        
15E InChI            InChI                1.03  "InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)" 
15E InChIKey         InChI                1.03  FZPAKYJRNKYQBY-UHFFFAOYSA-N                                                      
15E SMILES_CANONICAL CACTVS               3.370 "CN1Cc2cc(Br)ccc2NC1=O"                                                          
15E SMILES           CACTVS               3.370 "CN1Cc2cc(Br)ccc2NC1=O"                                                          
15E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1Cc2cc(ccc2NC1=O)Br"                                                          
15E SMILES           "OpenEye OEToolkits" 1.7.6 "CN1Cc2cc(ccc2NC1=O)Br"                                                          
# 
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 
15E "SYSTEMATIC NAME" ACDLabs              12.01 "6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one" 
15E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-bromanyl-3-methyl-1,4-dihydroquinazolin-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 
15E "Create component" 2012-10-11 RCSB 
15E "Initial release"  2012-10-26 RCSB 
# 
