data_8CU # _chem_comp.id 8CU _chem_comp.name "N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 Br N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-10 _chem_comp.pdbx_modified_date 2018-06-15 _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 419.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8CU _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 5XR9 _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 8CU C01 C1 C 0 1 Y N N 0.563 -32.776 -22.894 -3.036 2.316 -0.002 C01 8CU 1 8CU C02 C2 C 0 1 Y N N 1.741 -33.273 -23.428 -2.146 3.379 -0.051 C02 8CU 2 8CU C03 C3 C 0 1 Y N N 1.723 -33.983 -24.622 -0.782 3.141 -0.058 C03 8CU 3 8CU C04 C4 C 0 1 Y N N 0.538 -34.220 -25.285 -0.305 1.826 -0.016 C04 8CU 4 8CU C05 C5 C 0 1 Y N N -0.645 -33.729 -24.765 -1.206 0.763 0.034 C05 8CU 5 8CU C06 C6 C 0 1 Y N N -0.612 -33.012 -23.578 -2.563 1.010 0.046 C06 8CU 6 8CU C10 C7 C 0 1 Y N N 0.486 -35.042 -26.518 1.153 1.564 -0.030 C10 8CU 7 8CU O12 O1 O 0 1 Y N N 0.827 -35.854 -28.508 3.213 1.938 -0.074 O12 8CU 8 8CU C13 C8 C 0 1 Y N N -0.077 -36.650 -28.025 3.168 0.598 -0.025 C13 8CU 9 8CU O07 O2 O 0 1 N N N 2.890 -34.397 -25.210 0.090 4.181 -0.108 O07 8CU 10 8CU O08 O3 O 0 1 N N N 0.538 -32.124 -21.680 -4.374 2.553 0.006 O08 8CU 11 8CU BR1 BR1 BR 0 0 N N N -2.258 -32.221 -22.956 -3.783 -0.433 0.113 BR1 8CU 12 8CU N11 N1 N 0 1 Y N N 1.177 -34.906 -27.648 2.120 2.450 -0.074 N11 8CU 13 8CU C14 C9 C 0 1 Y N N -0.382 -36.203 -26.704 1.826 0.254 0.010 C14 8CU 14 8CU C15 C10 C 0 1 Y N N -1.358 -36.786 -25.741 1.218 -1.096 0.068 C15 8CU 15 8CU C16 C11 C 0 1 Y N N -0.964 -37.268 -24.493 1.415 -1.903 1.188 C16 8CU 16 8CU C17 C12 C 0 1 Y N N -1.898 -37.810 -23.617 0.848 -3.159 1.239 C17 8CU 17 8CU C18 C13 C 0 1 Y N N -3.237 -37.883 -23.998 0.081 -3.620 0.178 C18 8CU 18 8CU C19 C14 C 0 1 Y N N -3.623 -37.408 -25.244 -0.117 -2.819 -0.938 C19 8CU 19 8CU C20 C15 C 0 1 Y N N -2.691 -36.866 -26.117 0.443 -1.560 -0.994 C20 8CU 20 8CU O21 O4 O 0 1 N N N -4.196 -38.379 -23.140 -0.477 -4.859 0.232 O21 8CU 21 8CU C22 C16 C 0 1 N N N -3.860 -38.705 -21.846 -1.254 -5.270 -0.895 C22 8CU 22 8CU N23 N2 N 0 1 N N N -0.716 -37.725 -28.710 4.248 -0.269 -0.012 N23 8CU 23 8CU C24 C17 C 0 1 N N N -0.820 -39.036 -28.174 5.504 0.218 -0.049 C24 8CU 24 8CU C25 C18 C 0 1 N N N -1.553 -40.053 -28.984 6.679 -0.725 -0.035 C25 8CU 25 8CU O26 O5 O 0 1 N N N -0.287 -39.318 -27.101 5.689 1.416 -0.095 O26 8CU 26 8CU H1 H1 H 0 1 N N N 2.676 -33.108 -22.914 -2.517 4.393 -0.083 H1 8CU 27 8CU H2 H2 H 0 1 N N N -1.581 -33.901 -25.275 -0.841 -0.253 0.066 H2 8CU 28 8CU H3 H3 H 0 1 N N N 3.624 -34.172 -24.650 0.354 4.514 0.761 H3 8CU 29 8CU H4 H4 H 0 1 N N N 1.423 -32.043 -21.345 -4.772 2.589 -0.875 H4 8CU 30 8CU H5 H5 H 0 1 N N N 0.076 -37.220 -24.204 2.012 -1.546 2.014 H5 8CU 31 8CU H6 H6 H 0 1 N N N -1.588 -38.172 -22.648 1.000 -3.785 2.106 H6 8CU 32 8CU H7 H7 H 0 1 N N N -4.661 -37.461 -25.537 -0.714 -3.181 -1.762 H7 8CU 33 8CU H8 H8 H 0 1 N N N -3.002 -36.507 -27.087 0.285 -0.936 -1.861 H8 8CU 34 8CU H9 H9 H 0 1 N N N -4.750 -39.081 -21.319 -1.640 -6.275 -0.723 H9 8CU 35 8CU H10 H10 H 0 1 N N N -3.083 -39.483 -21.854 -2.086 -4.580 -1.034 H10 8CU 36 8CU H11 H11 H 0 1 N N N -3.479 -37.811 -21.330 -0.628 -5.269 -1.788 H11 8CU 37 8CU H12 H12 H 0 1 N N N -1.110 -37.547 -29.612 4.101 -1.227 0.025 H12 8CU 38 8CU H13 H13 H 0 1 N N N -1.522 -41.024 -28.469 6.627 -1.385 -0.901 H13 8CU 39 8CU H14 H14 H 0 1 N N N -2.599 -39.737 -29.109 7.606 -0.152 -0.070 H14 8CU 40 8CU H15 H15 H 0 1 N N N -1.078 -40.146 -29.972 6.655 -1.322 0.877 H15 8CU 41 # 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 8CU C25 C24 SING N N 1 8CU N23 C24 SING N N 2 8CU N23 C13 SING N N 3 8CU O12 C13 SING Y N 4 8CU O12 N11 SING Y N 5 8CU C24 O26 DOUB N N 6 8CU C13 C14 DOUB Y N 7 8CU N11 C10 DOUB Y N 8 8CU C14 C10 SING Y N 9 8CU C14 C15 SING N N 10 8CU C10 C04 SING N N 11 8CU C20 C15 DOUB Y N 12 8CU C20 C19 SING Y N 13 8CU C15 C16 SING Y N 14 8CU C04 C05 DOUB Y N 15 8CU C04 C03 SING Y N 16 8CU C19 C18 DOUB Y N 17 8CU O07 C03 SING N N 18 8CU C05 C06 SING Y N 19 8CU C03 C02 DOUB Y N 20 8CU C16 C17 DOUB Y N 21 8CU C18 C17 SING Y N 22 8CU C18 O21 SING N N 23 8CU C06 BR1 SING N N 24 8CU C06 C01 DOUB Y N 25 8CU C02 C01 SING Y N 26 8CU O21 C22 SING N N 27 8CU C01 O08 SING N N 28 8CU C02 H1 SING N N 29 8CU C05 H2 SING N N 30 8CU O07 H3 SING N N 31 8CU O08 H4 SING N N 32 8CU C16 H5 SING N N 33 8CU C17 H6 SING N N 34 8CU C19 H7 SING N N 35 8CU C20 H8 SING N N 36 8CU C22 H9 SING N N 37 8CU C22 H10 SING N N 38 8CU C22 H11 SING N N 39 8CU N23 H12 SING N N 40 8CU C25 H13 SING N N 41 8CU C25 H14 SING N N 42 8CU C25 H15 SING N N 43 # 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 8CU InChI InChI 1.03 "InChI=1S/C18H15BrN2O5/c1-9(22)20-18-16(10-3-5-11(25-2)6-4-10)17(21-26-18)12-7-13(19)15(24)8-14(12)23/h3-8,23-24H,1-2H3,(H,20,22)" 8CU InChIKey InChI 1.03 LPNPUVWHHAMBGR-UHFFFAOYSA-N 8CU SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Br)c(O)cc3O" 8CU SMILES CACTVS 3.385 "COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Br)c(O)cc3O" 8CU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC" 8CU SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Br)c3ccc(cc3)OC" # 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 8CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8CU "Create component" 2017-06-10 PDBJ 8CU "Initial release" 2018-06-20 RCSB #