data_BE1 # _chem_comp.id BE1 _chem_comp.name "N-BROMOACETYL-AMINOETHYL PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 Br N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 261.996 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BE1 _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 1C7Q _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 BE1 C1 C1 C 0 1 N N N 52.230 -10.417 24.054 1.023 1.404 -3.095 C1 BE1 1 BE1 C2 C2 C 0 1 N N N 52.803 -10.842 22.722 1.436 0.316 -2.138 C2 BE1 2 BE1 C3 C3 C 0 1 N N N 53.582 -12.854 21.533 0.900 -1.476 -0.578 C3 BE1 3 BE1 C4 C4 C 0 1 N N N 54.655 -13.848 21.960 1.025 -0.895 0.831 C4 BE1 4 BE1 O2 O2 O 0 1 N N N 53.757 -10.120 22.386 2.612 0.102 -1.934 O2 BE1 5 BE1 N N N 0 1 N N N 52.999 -12.153 22.673 0.499 -0.418 -1.508 N BE1 6 BE1 O4 O4 O 0 1 N N N 55.413 -13.411 23.097 -0.234 -0.356 1.238 O4 BE1 7 BE1 P P P 0 1 N N N 56.975 -13.699 23.341 -0.030 0.234 2.721 P BE1 8 BE1 O1P O1P O 0 1 N N N 57.340 -15.091 23.014 1.007 1.288 2.694 O1P BE1 9 BE1 O2P O2P O 0 1 N N N 57.150 -13.182 24.727 -1.418 0.861 3.244 O2P BE1 10 BE1 O3P O3P O 0 1 N N N 57.978 -12.626 22.685 0.431 -0.948 3.711 O3P BE1 11 BE1 BR BR BR 0 0 N Y N 52.134 -9.022 24.527 -1.295 -0.092 -1.819 BR BE1 12 BE1 H11 H11 H 0 1 N N N 51.374 -11.064 24.355 1.912 1.885 -3.504 H11 BE1 13 BE1 H12 H12 H 0 1 N N N 53.015 -10.384 24.844 0.439 0.971 -3.907 H12 BE1 14 BE1 H13 H13 H 0 1 N N N 51.944 -9.339 24.050 0.420 2.143 -2.567 H13 BE1 15 BE1 H31 H31 H 0 1 N N N 53.974 -12.136 20.774 0.149 -2.266 -0.580 H31 BE1 16 BE1 H32 H32 H 0 1 N N N 52.795 -13.348 20.917 1.861 -1.887 -0.888 H32 BE1 17 BE1 H41 H41 H 0 1 N N N 54.212 -14.854 22.142 1.324 -1.682 1.524 H41 BE1 18 BE1 H42 H42 H 0 1 N N N 55.328 -14.095 21.106 1.776 -0.105 0.833 H42 BE1 19 BE1 HOP2 2HOP H 0 0 N N N 58.073 -13.352 24.871 -1.253 1.202 4.134 HOP2 BE1 20 BE1 HOP3 3HOP H 0 0 N N N 58.901 -12.796 22.829 -0.271 -1.612 3.700 HOP3 BE1 21 # 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 BE1 C1 C2 SING N N 1 BE1 C1 H11 SING N N 2 BE1 C1 H12 SING N N 3 BE1 C1 H13 SING N N 4 BE1 C2 O2 DOUB N N 5 BE1 C2 N SING N N 6 BE1 C3 C4 SING N N 7 BE1 C3 N SING N N 8 BE1 C3 H31 SING N N 9 BE1 C3 H32 SING N N 10 BE1 C4 O4 SING N N 11 BE1 C4 H41 SING N N 12 BE1 C4 H42 SING N N 13 BE1 N BR SING N N 14 BE1 O4 P SING N N 15 BE1 P O1P DOUB N N 16 BE1 P O2P SING N N 17 BE1 P O3P SING N N 18 BE1 O2P HOP2 SING N N 19 BE1 O3P HOP3 SING N N 20 # 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 BE1 SMILES ACDLabs 10.04 "O=P(O)(OCCN(Br)C(=O)C)O" BE1 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N(Br)CCO[P](O)(O)=O" BE1 SMILES CACTVS 3.341 "CC(=O)N(Br)CCO[P](O)(O)=O" BE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N(CCOP(=O)(O)O)Br" BE1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N(CCOP(=O)(O)O)Br" BE1 InChI InChI 1.03 "InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)" BE1 InChIKey InChI 1.03 DPNUMPJWOVYEOX-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 BE1 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[acetyl(bromo)amino]ethyl dihydrogen phosphate" BE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(bromo-ethanoyl-amino)ethyl 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 BE1 "Create component" 2000-03-08 EBI BE1 "Modify descriptor" 2011-06-04 RCSB #