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 2019-11-18 _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 # # 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 2.547 0.770 -0.004 CH PBP 1 PBP CG CG C 0 1 Y 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 20.822 59.578 -1.237 -0.619 -1.436 -0.004 CD1 PBP 3 PBP CE1 CE1 C 0 1 Y 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 20.859 59.279 -3.596 -0.375 0.971 -0.004 CD2 PBP 5 PBP CE2 CE2 C 0 1 Y 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 20.466 61.469 -2.702 -2.554 -0.023 -0.001 CZ PBP 7 PBP BR BR BR 0 0 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 21.008 57.352 -2.168 1.666 -0.452 -0.002 CR PBP 9 PBP O O O 0 1 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 20.446 56.821 -4.133 2.345 1.362 -0.896 HH1 PBP 11 PBP HH2 HH2 H 0 1 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 20.904 59.181 -0.236 -0.181 -2.423 -0.005 HD1 PBP 13 PBP HE1 HE1 H 0 1 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 20.973 58.636 -4.456 0.254 1.849 -0.005 HD2 PBP 15 PBP HE2 HE2 H 0 1 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 ? ? ? 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 ##