data_PBP
# 
_chem_comp.id                                    PBP 
_chem_comp.name                                  1-(4-BROMO-PHENYL)-ETHANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Br O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        199.045 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BK9 
_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 
PBP CH  CH  C  0 1 N N N 21.015 56.343 -3.322 1.222  -0.001 4.219  CH  PBP 1  
PBP CG  CG  C  0 1 Y N N 20.963 58.736 -2.327 -0.048 -0.000 1.975  CG  PBP 2  
PBP CD1 CD1 C  0 1 Y N N 20.822 59.578 -1.237 -1.247 0.000  1.254  CD1 PBP 3  
PBP CE1 CE1 C  0 1 Y N N 20.577 60.923 -1.425 -1.218 0.000  -0.123 CE1 PBP 4  
PBP CD2 CD2 C  0 1 Y N N 20.859 59.279 -3.596 1.171  0.004  1.291  CD2 PBP 5  
PBP CE2 CE2 C  0 1 Y N N 20.612 60.626 -3.788 1.184  -0.001 -0.087 CE2 PBP 6  
PBP CZ  CZ  C  0 1 Y N N 20.466 61.469 -2.702 -0.006 -0.000 -0.794 CZ  PBP 7  
PBP BR  BR  BR 0 0 N N N 20.030 63.303 -2.942 0.021  -0.000 -2.685 BR  PBP 8  
PBP CR  CR  C  0 1 N N N 21.008 57.352 -2.168 -0.071 -0.000 3.446  CR  PBP 9  
PBP O   O   O  0 1 N N N 21.009 56.899 -1.024 -1.130 0.000  4.036  O   PBP 10 
PBP HH1 1HH H  0 1 N N N 21.051 55.235 -3.194 1.006  -0.001 5.288  HH1 PBP 11 
PBP HH2 2HH H  0 1 N N N 20.123 56.567 -3.953 1.797  -0.891 3.965  HH2 PBP 12 
PBP HH3 3HH H  0 1 N N N 21.864 56.619 -3.988 1.798  0.888  3.965  HH3 PBP 13 
PBP HD1 HD1 H  0 1 N N N 20.905 59.175 -0.213 -2.193 0.000  1.776  HD1 PBP 14 
PBP HE1 HE1 H  0 1 N N N 20.468 61.572 -0.540 -2.143 0.000  -0.681 HE1 PBP 15 
PBP HD2 HD2 H  0 1 N N N 20.975 58.622 -4.474 2.100  0.004  1.841  HD2 PBP 16 
PBP HE2 HE2 H  0 1 N N N 20.531 61.029 -4.811 2.125  -0.002 -0.616 HE2 PBP 17 
# 
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 
PBP CH  CR  SING N N 1  
PBP CH  HH1 SING N N 2  
PBP CH  HH2 SING N N 3  
PBP CH  HH3 SING N N 4  
PBP CG  CD1 DOUB Y N 5  
PBP CG  CD2 SING Y N 6  
PBP CG  CR  SING N N 7  
PBP CD1 CE1 SING Y N 8  
PBP CD1 HD1 SING N N 9  
PBP CE1 CZ  DOUB Y N 10 
PBP CE1 HE1 SING N N 11 
PBP CD2 CE2 DOUB Y N 12 
PBP CD2 HD2 SING N N 13 
PBP CE2 CZ  SING Y N 14 
PBP CE2 HE2 SING N N 15 
PBP CZ  BR  SING N N 16 
PBP CR  O   DOUB N N 17 
# 
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 
PBP SMILES           ACDLabs              10.04 O=C(c1ccc(Br)cc1)C                                
PBP InChI            InChI                1.02b InChI=1/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 
PBP InChIKey         InChI                1.02b WYECURVXVYPVAT-UHFFFAOYAE                         
PBP SMILES_CANONICAL CACTVS               3.341 CC(=O)c1ccc(Br)cc1                                
PBP SMILES           CACTVS               3.341 CC(=O)c1ccc(Br)cc1                                
PBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccc(cc1)Br                                
PBP SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccc(cc1)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 
PBP "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-bromophenyl)ethanone 
PBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-bromophenyl)ethanone 
# 
