data_28N # _chem_comp.id 28N _chem_comp.name "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-12 _chem_comp.pdbx_modified_date 2011-09-16 _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 269.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28N _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 3SRC _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 28N C4 C4 C 0 1 Y N N -23.266 -34.299 9.095 0.413 2.395 0.231 C4 28N 1 28N C5 C5 C 0 1 Y N N -23.558 -35.239 10.077 -0.761 1.663 0.208 C5 28N 2 28N C7 C7 C 0 1 N N N -23.581 -37.609 10.398 -3.056 1.773 -0.472 C7 28N 3 28N C8 C8 C 0 1 N N N -24.366 -37.276 11.640 -3.093 0.280 -0.251 C8 28N 4 28N C15 C15 C 0 1 Y N N -25.324 -33.899 10.874 0.524 -0.370 0.001 C15 28N 5 28N O12 O12 O 0 1 N N N -25.969 -34.929 13.596 -1.573 -2.641 0.386 O12 28N 6 28N C11 C11 C 0 1 N N N -25.426 -35.964 13.069 -2.287 -1.686 0.150 C11 28N 7 28N O10 O10 O 0 1 N N N -25.416 -37.208 13.612 -3.625 -1.694 -0.027 O10 28N 8 28N N9 N9 N 0 1 N N N -24.716 -38.077 12.691 -4.038 -0.570 -0.250 N9 28N 9 28N N13 N13 N 0 1 N N N -24.799 -36.037 11.904 -1.911 -0.416 0.013 N13 28N 10 28N O6 O6 O 0 1 N N N -22.834 -36.405 10.155 -1.968 2.283 0.322 O6 28N 11 28N C14 C14 C 0 1 Y N N -24.578 -35.069 11.008 -0.697 0.268 0.080 C14 28N 12 28N C2 C2 C 0 1 Y N N -25.049 -32.947 9.899 1.691 0.375 0.019 C2 28N 13 28N BR1 BR1 BR 0 0 N N N -26.109 -31.395 9.790 3.368 -0.494 -0.094 BR1 28N 14 28N C3 C3 C 0 1 Y N N -24.018 -33.140 8.996 1.633 1.752 0.134 C3 28N 15 28N H4 H4 H 0 1 N N N -22.451 -34.473 8.408 0.376 3.471 0.320 H4 28N 16 28N H7 H7 H 0 1 N N N -24.241 -37.855 9.553 -2.882 1.990 -1.526 H7 28N 17 28N H7A H7A H 0 1 N N N -22.919 -38.473 10.555 -3.996 2.221 -0.150 H7A 28N 18 28N H15 H15 H 0 1 N N N -26.146 -33.726 11.553 0.569 -1.446 -0.084 H15 28N 19 28N H3 H3 H 0 1 N N N -23.805 -32.405 8.233 2.546 2.329 0.149 H3 28N 20 # 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 28N C3 C4 DOUB Y N 1 28N C4 C5 SING Y N 2 28N C4 H4 SING N N 3 28N C5 O6 SING N N 4 28N C5 C14 DOUB Y N 5 28N O6 C7 SING N N 6 28N C7 C8 SING N N 7 28N C7 H7 SING N N 8 28N C7 H7A SING N N 9 28N C8 N13 SING N N 10 28N C8 N9 DOUB N N 11 28N C2 C15 DOUB Y N 12 28N C15 C14 SING Y N 13 28N C15 H15 SING N N 14 28N C11 O12 DOUB N N 15 28N N13 C11 SING N N 16 28N C11 O10 SING N N 17 28N N9 O10 SING N N 18 28N C14 N13 SING N N 19 28N C3 C2 SING Y N 20 28N BR1 C2 SING N N 21 28N C3 H3 SING N N 22 # 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 28N SMILES ACDLabs 12.01 "Brc2ccc1OCC3=NOC(=O)N3c1c2" 28N InChI InChI 1.03 "InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2" 28N InChIKey InChI 1.03 MUDRLQRJCGJJTB-UHFFFAOYSA-N 28N SMILES_CANONICAL CACTVS 3.370 "Brc1ccc2OCC3=NOC(=O)N3c2c1" 28N SMILES CACTVS 3.370 "Brc1ccc2OCC3=NOC(=O)N3c2c1" 28N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc2c(cc1Br)N3C(=NOC3=O)CO2" 28N SMILES "OpenEye OEToolkits" 1.7.2 "c1cc2c(cc1Br)N3C(=NOC3=O)CO2" # 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 28N "SYSTEMATIC NAME" ACDLabs 12.01 "8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one" 28N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "8-bromanyl-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-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 28N "Create component" 2011-07-12 RCSB #