data_BBR # _chem_comp.id BBR _chem_comp.name "(3-bromo-2-oxo-propoxy)phosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C3 H6 Br O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-25 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 232.955 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBR _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 Y _chem_comp.pdbx_model_coordinates_db_code 2VEM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 BBR P P P 0 1 N N N 12.814 -24.774 36.690 ? ? ? P BBR 1 BBR O1P O1P O 0 1 N N N 13.645 -24.868 35.421 ? ? ? O1P BBR 2 BBR O2P O2P O 0 1 N N N 13.501 -24.502 38.012 ? ? ? O2P BBR 3 BBR O3P O3P O 0 1 N N N 11.762 -25.830 36.783 ? ? ? O3P BBR 4 BBR O1 O1 O 0 1 N N N 11.959 -23.412 36.519 ? ? ? O1 BBR 5 BBR C1 C1 C 0 1 N N N 12.224 -22.458 35.508 ? ? ? C1 BBR 6 BBR C2 C2 C 0 1 N N N 11.132 -21.455 35.287 ? ? ? C2 BBR 7 BBR O3 O3 O 0 1 N N N 10.608 -20.715 36.364 ? ? ? O3 BBR 8 BBR C3 C3 C 0 1 N N N 10.459 -21.181 33.960 ? ? ? C3 BBR 9 BBR BR BR BR 0 0 N Y N 9.154 -21.920 33.914 ? ? ? BR BBR 10 BBR H1P H1P H 0 1 N N N 13.069 -24.888 34.666 ? ? ? H1P BBR 11 BBR H2P H2P H 0 1 N N N 14.439 -24.445 37.876 ? ? ? H2P BBR 12 BBR H1C1 1H1C H 0 0 N N N 13.131 -21.907 35.797 ? ? ? H1C1 BBR 13 BBR H1C2 2H1C H 0 0 N N N 12.327 -23.020 34.568 ? ? ? H1C2 BBR 14 BBR H3C1 1H3C H 0 0 N N N 10.277 -20.101 33.854 ? ? ? H3C1 BBR 15 BBR H3C2 2H3C H 0 0 N N N 11.107 -21.519 33.138 ? ? ? H3C2 BBR 16 # # 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 BBR P O1P SING N N 1 BBR P O2P SING N N 2 BBR P O3P DOUB N N 3 BBR P O1 SING N N 4 BBR O1 C1 SING N N 5 BBR C1 C2 SING N N 6 BBR C2 O3 DOUB N N 7 BBR C2 C3 SING N N 8 BBR C3 BR SING N N 9 BBR O1P H1P SING N N 10 BBR O2P H2P SING N N 11 BBR C1 H1C1 SING N N 12 BBR C1 H1C2 SING N N 13 BBR C3 H3C1 SING N N 14 BBR C3 H3C2 SING N N 15 # # 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 BBR SMILES ACDLabs 10.04 "O=P(O)(O)OCC(=O)CBr" BBR SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)OCC(=O)CBr" BBR SMILES CACTVS 3.341 "O[P](O)(=O)OCC(=O)CBr" BBR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)CBr)OP(=O)(O)O" BBR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)CBr)OP(=O)(O)O" BBR InChI InChI 1.03 "InChI=1S/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)" BBR InChIKey InChI 1.03 QXVSTTOPPFAZGJ-UHFFFAOYSA-N # # 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 BBR "SYSTEMATIC NAME" ACDLabs 10.04 "3-bromo-2-oxopropyl dihydrogen phosphate" BBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-bromo-2-oxo-propyl) dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BBR "Create component" 2007-10-25 EBI BBR "Modify descriptor" 2011-06-04 RCSB ##