data_A73
# 
_chem_comp.id                                    A73 
_chem_comp.name                                  "2-(4-bromophenyl)-4H-chromen-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Br O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-12 
_chem_comp.pdbx_modified_date                    2013-10-25 
_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                        301.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A73 
_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        4KZU 
_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 
A73 CAB CAB C  0 1 N N N -7.734 38.161 -12.949 -1.748 1.508  0.004  CAB A73 1  
A73 CAD CAD C  0 1 N N N -7.642 37.874 -14.298 -3.157 1.630  -0.000 CAD A73 2  
A73 OAH OAH O  0 1 N N N -8.419 38.463 -15.051 -3.698 2.723  -0.003 OAH A73 3  
A73 CAE CAE C  0 1 Y N N -6.769 36.854 -14.706 -3.946 0.382  -0.001 CAE A73 4  
A73 CAO CAO C  0 1 Y N N -6.594 36.523 -16.029 -5.340 0.406  -0.006 CAO A73 5  
A73 CAQ CAQ C  0 1 Y N N -5.704 35.488 -16.393 -6.040 -0.781 -0.007 CAQ A73 6  
A73 CAR CAR C  0 1 Y N N -4.971 34.766 -15.432 -5.364 -1.992 -0.004 CAR A73 7  
A73 CAP CAP C  0 1 Y N N -5.161 35.094 -14.088 -3.986 -2.029 0.001  CAP A73 8  
A73 CAF CAF C  0 1 Y N N -6.029 36.129 -13.748 -3.261 -0.843 0.002  CAF A73 9  
A73 OAC OAC O  0 1 N N N -6.137 36.459 -12.428 -1.911 -0.857 0.007  OAC A73 10 
A73 CAA CAA C  0 1 N N N -6.912 37.498 -12.037 -1.182 0.270  0.007  CAA A73 11 
A73 CAG CAG C  0 1 Y N N -6.931 37.694 -10.653 0.290  0.162  0.005  CAG A73 12 
A73 CAI CAI C  0 1 Y N N -6.248 36.775 -9.848  1.077  1.316  0.005  CAI A73 13 
A73 CAM CAM C  0 1 Y N N -6.246 36.935 -8.479  2.452  1.209  0.003  CAM A73 14 
A73 CAK CAK C  0 1 Y N N -6.934 38.014 -7.896  3.052  -0.040 0.000  CAK A73 15 
A73 BR1 BR1 BR 0 0 N N N -6.960 38.216 -5.956  4.938  -0.177 -0.003 BR1 A73 16 
A73 CAL CAL C  0 1 Y N N -7.611 38.934 -8.686  2.277  -1.187 -0.000 CAL A73 17 
A73 CAJ CAJ C  0 1 Y N N -7.612 38.768 -10.055 0.901  -1.094 0.008  CAJ A73 18 
A73 H1  H1  H  0 1 N N N -8.442 38.898 -12.601 -1.125 2.390  0.000  H1  A73 19 
A73 H2  H2  H  0 1 N N N -7.139 37.057 -16.793 -5.867 1.348  -0.008 H2  A73 20 
A73 H3  H3  H  0 1 N N N -5.582 35.244 -17.438 -7.120 -0.768 -0.010 H3  A73 21 
A73 H4  H4  H  0 1 N N N -4.285 33.985 -15.724 -5.923 -2.916 -0.004 H4  A73 22 
A73 H5  H5  H  0 1 N N N -4.638 34.548 -13.317 -3.470 -2.977 0.003  H5  A73 23 
A73 H6  H6  H  0 1 N N N -5.725 35.944 -10.298 0.611  2.290  0.007  H6  A73 24 
A73 H7  H7  H  0 1 N N N -5.716 36.232 -7.854  3.062  2.100  0.003  H7  A73 25 
A73 H8  H8  H  0 1 N N N -8.129 39.767 -8.235  2.751  -2.158 -0.002 H8  A73 26 
A73 H9  H9  H  0 1 N N N -8.144 39.473 -10.676 0.298  -1.989 0.012  H9  A73 27 
# 
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 
A73 CAQ CAO DOUB Y N 1  
A73 CAQ CAR SING Y N 2  
A73 CAO CAE SING Y N 3  
A73 CAR CAP DOUB Y N 4  
A73 OAH CAD DOUB N N 5  
A73 CAE CAD SING N N 6  
A73 CAE CAF DOUB Y N 7  
A73 CAD CAB SING N N 8  
A73 CAP CAF SING Y N 9  
A73 CAF OAC SING N N 10 
A73 CAB CAA DOUB N N 11 
A73 OAC CAA SING N N 12 
A73 CAA CAG SING N N 13 
A73 CAG CAJ DOUB Y N 14 
A73 CAG CAI SING Y N 15 
A73 CAJ CAL SING Y N 16 
A73 CAI CAM DOUB Y N 17 
A73 CAL CAK DOUB Y N 18 
A73 CAM CAK SING Y N 19 
A73 CAK BR1 SING N N 20 
A73 CAB H1  SING N N 21 
A73 CAO H2  SING N N 22 
A73 CAQ H3  SING N N 23 
A73 CAR H4  SING N N 24 
A73 CAP H5  SING N N 25 
A73 CAI H6  SING N N 26 
A73 CAM H7  SING N N 27 
A73 CAL H8  SING N N 28 
A73 CAJ H9  SING N N 29 
# 
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 
A73 SMILES           ACDLabs              12.01 "Brc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3"                                                
A73 InChI            InChI                1.03  "InChI=1S/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H" 
A73 InChIKey         InChI                1.03  URZUAHXELZUWFE-UHFFFAOYSA-N                                                       
A73 SMILES_CANONICAL CACTVS               3.370 "Brc1ccc(cc1)C2=CC(=O)c3ccccc3O2"                                                 
A73 SMILES           CACTVS               3.370 "Brc1ccc(cc1)C2=CC(=O)c3ccccc3O2"                                                 
A73 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br"                                             
A73 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)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 
A73 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-bromophenyl)-4H-chromen-4-one" 
A73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-bromophenyl)chromen-4-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 
A73 "Create component" 2013-06-12 RCSB 
A73 "Initial release"  2013-10-30 RCSB 
# 
