data_PBP
# 
_chem_comp.id                                    PBP 
_chem_comp.name                                  "p-Bromophenacyl bromide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Br2 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                    2024-09-27 
_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                        277.941 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 N N N 21.015 56.343 -3.322 2.547  0.770  -0.004 CH  PBP 1  
PBP CG  CG  C  0 1 Y N N N N N 20.963 58.736 -2.327 0.202  -0.303 -0.006 CG  PBP 2  
PBP CD1 CD1 C  0 1 Y N N N N N 20.822 59.578 -1.237 -0.619 -1.436 -0.004 CD1 PBP 3  
PBP CE1 CE1 C  0 1 Y N N N N N 20.577 60.923 -1.425 -1.990 -1.288 -0.002 CE1 PBP 4  
PBP CD2 CD2 C  0 1 Y N N N N N 20.859 59.279 -3.596 -0.375 0.971  -0.004 CD2 PBP 5  
PBP CE2 CE2 C  0 1 Y N N N N N 20.612 60.626 -3.788 -1.747 1.103  -0.002 CE2 PBP 6  
PBP CZ  CZ  C  0 1 Y N N N N N 20.466 61.469 -2.702 -2.554 -0.023 -0.001 CZ  PBP 7  
PBP BR  BR  BR 0 0 N N N N N N 20.030 63.303 -2.942 -4.435 0.169  0.002  BR  PBP 8  
PBP CR  CR  C  0 1 N N N N N N 21.008 57.352 -2.168 1.666  -0.452 -0.002 CR  PBP 9  
PBP O   O   O  0 1 N N N N N N 21.009 56.899 -1.024 2.163  -1.559 0.002  O   PBP 10 
PBP HH1 HH1 H  0 1 N N N N N N 20.446 56.821 -4.133 2.345  1.362  -0.896 HH1 PBP 11 
PBP HH2 HH2 H  0 1 N N N N N N 22.069 56.246 -3.621 2.342  1.367  0.884  HH2 PBP 12 
PBP HD1 HD1 H  0 1 N N N N N N 20.904 59.181 -0.236 -0.181 -2.423 -0.005 HD1 PBP 13 
PBP HE1 HE1 H  0 1 N N N N N N 20.469 61.566 -0.564 -2.625 -2.161 -0.001 HE1 PBP 14 
PBP HD2 HD2 H  0 1 N N N N N N 20.973 58.636 -4.456 0.254  1.849  -0.005 HD2 PBP 15 
PBP HE2 HE2 H  0 1 N N N N N N 20.533 61.021 -4.790 -2.193 2.086  -0.001 HE2 PBP 16 
PBP BR2 BR2 BR 0 0 N Y N N N N ?      ?      ?      4.434  0.216  0.002  BR2 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 CG  CD1 DOUB Y N 4  
PBP CG  CD2 SING Y N 5  
PBP CG  CR  SING N N 6  
PBP CD1 CE1 SING Y N 7  
PBP CD1 HD1 SING N N 8  
PBP CE1 CZ  DOUB Y N 9  
PBP CE1 HE1 SING N N 10 
PBP CD2 CE2 DOUB Y N 11 
PBP CD2 HD2 SING N N 12 
PBP CE2 CZ  SING Y N 13 
PBP CE2 HE2 SING N N 14 
PBP CZ  BR  SING N N 15 
PBP CR  O   DOUB N N 16 
PBP CH  BR2 SING 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              12.01 "C(C(c1ccc(cc1)Br)=O)Br"                                 
PBP InChI            InChI                1.03  "InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2" 
PBP InChIKey         InChI                1.03  FKJSFKCZZIXQIP-UHFFFAOYSA-N                              
PBP SMILES_CANONICAL CACTVS               3.385 "BrCC(=O)c1ccc(Br)cc1"                                   
PBP SMILES           CACTVS               3.385 "BrCC(=O)c1ccc(Br)cc1"                                   
PBP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)CBr)Br"                                   
PBP SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)CBr)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              12.01 "2-bromo-1-(4-bromophenyl)ethan-1-one" 
PBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-bromanyl-1-(4-bromophenyl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PBP "Create component"  1999-07-08 RCSB 
PBP "Modify descriptor" 2011-06-04 RCSB 
PBP "Modify descriptor" 2019-11-18 RCSB 
PBP "Modify PCM"        2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 PBP CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" CH SG  ? ? 
2 PBP HIS None "Covalent chemical modification" "Amino-acid side chain" "Any position" CH ND1 ? ? 
# 
