data_BPU # _chem_comp.id BPU _chem_comp.name "7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-30 _chem_comp.pdbx_modified_date 2012-02-27 _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 263.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPU _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 N _chem_comp.pdbx_model_coordinates_db_code 3P0N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BPU OAA OAA O 0 1 N N N 8.086 -40.977 -14.145 -3.365 -2.548 -0.000 OAA BPU 1 BPU BR BR BR 0 0 N N N 8.233 -42.877 -21.240 3.687 -0.085 -0.000 BR BPU 2 BPU CAC CAC C 0 1 Y N N 11.065 -44.088 -13.669 -4.356 1.657 -0.000 CAC BPU 3 BPU CAD CAD C 0 1 Y N N 9.862 -44.072 -19.201 1.316 1.492 0.001 CAD BPU 4 BPU CAE CAE C 0 1 Y N N 10.173 -43.107 -13.436 -4.450 0.262 -0.000 CAE BPU 5 BPU CAF CAF C 0 1 Y N N 10.295 -44.246 -17.904 -0.047 1.707 0.000 CAF BPU 6 BPU CAG CAG C 0 1 Y N N 11.074 -44.361 -15.001 -3.042 1.987 -0.000 CAG BPU 7 BPU CAH CAH C 0 1 Y N N 8.357 -42.303 -18.509 0.956 -0.879 0.001 CAH BPU 8 BPU NAI NAI N 0 1 N N N 8.205 -41.668 -16.261 -1.281 -1.768 0.000 NAI BPU 9 BPU CAJ CAJ C 0 1 Y N N 8.907 -43.120 -19.468 1.817 0.201 0.000 CAJ BPU 10 BPU CAK CAK C 0 1 N N N 8.613 -41.771 -14.953 -2.617 -1.587 0.000 CAK BPU 11 BPU CAL CAL C 0 1 Y N N 8.774 -42.474 -17.213 -0.418 -0.673 0.001 CAL BPU 12 BPU CAM CAM C 0 1 Y N N 9.587 -42.753 -14.608 -3.162 -0.229 -0.000 CAM BPU 13 BPU CAN CAN C 0 1 Y N N 9.742 -43.440 -16.911 -0.921 0.628 0.000 CAN BPU 14 BPU NAO NAO N 0 1 Y N N 10.163 -43.578 -15.572 -2.302 0.850 -0.000 NAO BPU 15 BPU HAC HAC H 0 1 N N N 11.673 -44.577 -12.922 -5.185 2.349 -0.004 HAC BPU 16 BPU HAD HAD H 0 1 N N N 10.268 -44.677 -19.998 1.994 2.333 0.001 HAD BPU 17 BPU HAE HAE H 0 1 N N N 9.958 -42.672 -12.471 -5.359 -0.321 0.000 HAE BPU 18 BPU HAF HAF H 0 1 N N N 11.043 -44.987 -17.664 -0.435 2.715 0.000 HAF BPU 19 BPU HAG HAG H 0 1 N N N 11.704 -45.080 -15.503 -2.647 2.993 -0.001 HAG BPU 20 BPU HAH HAH H 0 1 N N N 7.623 -41.554 -18.766 1.351 -1.884 0.000 HAH BPU 21 BPU HNAI HNAI H 0 0 N N N 7.497 -41.009 -16.517 -0.917 -2.668 0.001 HNAI BPU 22 # 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 BPU OAA CAK DOUB N N 1 BPU BR CAJ SING N N 2 BPU CAC CAE SING Y N 3 BPU CAC CAG DOUB Y N 4 BPU CAD CAF DOUB Y N 5 BPU CAD CAJ SING Y N 6 BPU CAE CAM DOUB Y N 7 BPU CAF CAN SING Y N 8 BPU CAG NAO SING Y N 9 BPU CAH CAJ DOUB Y N 10 BPU CAH CAL SING Y N 11 BPU NAI CAK SING N N 12 BPU NAI CAL SING N N 13 BPU CAK CAM SING N N 14 BPU CAL CAN DOUB Y N 15 BPU CAM NAO SING Y N 16 BPU CAN NAO SING N N 17 BPU CAC HAC SING N N 18 BPU CAD HAD SING N N 19 BPU CAE HAE SING N N 20 BPU CAF HAF SING N N 21 BPU CAG HAG SING N N 22 BPU CAH HAH SING N N 23 BPU NAI HNAI SING N N 24 # 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 BPU SMILES ACDLabs 12.01 "Brc1cc2c(cc1)n3c(C(=O)N2)ccc3" BPU InChI InChI 1.03 "InChI=1S/C11H7BrN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h1-6H,(H,13,15)" BPU InChIKey InChI 1.03 RNCKOJOKKQPZIB-UHFFFAOYSA-N BPU SMILES_CANONICAL CACTVS 3.370 "Brc1ccc2n3cccc3C(=O)Nc2c1" BPU SMILES CACTVS 3.370 "Brc1ccc2n3cccc3C(=O)Nc2c1" BPU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2n(c1)-c3ccc(cc3NC2=O)Br" BPU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2n(c1)-c3ccc(cc3NC2=O)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 BPU "SYSTEMATIC NAME" ACDLabs 12.01 "7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one" BPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-bromanyl-5H-pyrrolo[1,2-a]quinoxalin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BPU "Create component" 2010-09-30 PDBJ BPU "Modify aromatic_flag" 2011-06-04 RCSB BPU "Modify descriptor" 2011-06-04 RCSB BPU "Modify atom id" 2012-02-27 PDBJ #