data_BUX # _chem_comp.id BUX _chem_comp.name "7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H6 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-07 _chem_comp.pdbx_modified_date 2020-06-26 _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 325.104 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUX _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 6JKE _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 BUX C1 C1 C 0 1 Y N N 10.683 11.296 56.001 3.711 2.239 -0.649 C1 BUX 1 BUX C2 C2 C 0 1 Y N N 10.120 10.322 56.813 2.730 1.446 -0.068 C2 BUX 2 BUX C3 C3 C 0 1 Y N N 8.742 10.147 56.781 3.054 0.182 0.406 C3 BUX 3 BUX C4 C4 C 0 1 Y N N 7.934 10.929 55.970 4.351 -0.284 0.297 C4 BUX 4 BUX C5 C5 C 0 1 Y N N 8.504 11.901 55.157 5.326 0.509 -0.283 C5 BUX 5 BUX C6 C6 C 0 1 N N N 12.228 9.786 58.043 0.368 1.056 -0.069 C6 BUX 6 BUX C7 C7 C 0 1 N N N 13.978 8.591 59.230 -0.375 -1.095 -0.509 C7 BUX 7 BUX C8 C8 C 0 1 N N N 14.967 9.010 58.201 -1.747 -0.632 -0.267 C8 BUX 8 BUX C9 C9 C 0 1 N N N 14.451 9.782 57.054 -1.941 0.715 0.073 C9 BUX 9 BUX C10 C10 C 0 1 N N N 15.333 10.210 56.076 -3.248 1.167 0.306 C10 BUX 10 BUX C11 C11 C 0 1 N N N 16.689 9.926 56.196 -4.280 0.299 0.200 C11 BUX 11 BUX C12 C12 C 0 1 N N N 16.421 8.741 58.285 -2.865 -1.486 -0.362 C12 BUX 12 BUX CL1 CL1 CL 0 0 N N N 17.786 10.509 54.902 -5.894 0.870 0.491 CL1 BUX 13 BUX O2 O1 O 0 1 N N N 17.203 9.217 57.257 -4.094 -0.988 -0.125 O2 BUX 14 BUX O3 O2 O 0 1 N N N 16.938 8.101 59.238 -2.722 -2.660 -0.655 O3 BUX 15 BUX O O3 O 0 1 N N N 14.357 8.216 60.328 -0.143 -2.254 -0.808 O BUX 16 BUX N1 N1 N 0 1 N N N 12.697 8.684 58.874 0.619 -0.192 -0.390 N1 BUX 17 BUX O1 O4 O 0 1 N N N 13.114 10.044 56.951 -0.869 1.523 0.161 O1 BUX 18 BUX N N2 N 0 1 N N N 10.861 9.517 57.622 1.419 1.921 0.041 N BUX 19 BUX CL CL2 CL 0 0 N N N 6.158 10.666 55.983 4.757 -1.865 0.889 CL BUX 20 BUX C C13 C 0 1 Y N N 9.885 12.075 55.168 5.004 1.766 -0.760 C BUX 21 BUX H1 H1 H 0 1 N N N 11.752 11.451 56.015 3.462 3.223 -1.018 H1 BUX 22 BUX H2 H2 H 0 1 N N N 8.291 9.386 57.401 2.293 -0.437 0.859 H2 BUX 23 BUX H3 H3 H 0 1 N N N 7.882 12.515 54.523 6.337 0.141 -0.371 H3 BUX 24 BUX H6 H6 H 0 1 N N N 14.969 10.763 55.223 -3.428 2.199 0.570 H6 BUX 25 BUX H9 H9 H 0 1 N N N 10.433 8.676 57.953 1.256 2.865 0.195 H9 BUX 26 BUX H10 H10 H 0 1 N N N 10.339 12.817 54.528 5.767 2.382 -1.212 H10 BUX 27 # # 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 BUX CL1 C11 SING N N 1 BUX C5 C DOUB Y N 2 BUX C5 C4 SING Y N 3 BUX C C1 SING Y N 4 BUX C4 CL SING N N 5 BUX C4 C3 DOUB Y N 6 BUX C1 C2 DOUB Y N 7 BUX C10 C11 DOUB N N 8 BUX C10 C9 SING N N 9 BUX C11 O2 SING N N 10 BUX C3 C2 SING Y N 11 BUX C2 N SING N N 12 BUX O1 C9 SING N N 13 BUX O1 C6 SING N N 14 BUX C9 C8 DOUB N N 15 BUX O2 C12 SING N N 16 BUX N C6 SING N N 17 BUX C6 N1 DOUB N N 18 BUX C8 C12 SING N N 19 BUX C8 C7 SING N N 20 BUX C12 O3 DOUB N N 21 BUX N1 C7 SING N N 22 BUX C7 O DOUB N N 23 BUX C1 H1 SING N N 24 BUX C3 H2 SING N N 25 BUX C5 H3 SING N N 26 BUX C10 H6 SING N N 27 BUX N H9 SING N N 28 BUX C H10 SING N N 29 # # 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 BUX InChI InChI 1.03 "InChI=1S/C13H6Cl2N2O4/c14-6-2-1-3-7(4-6)16-13-17-11(18)10-8(20-13)5-9(15)21-12(10)19/h1-5H,(H,16,17,18)" BUX InChIKey InChI 1.03 YBBCXMKGFBMRLJ-UHFFFAOYSA-N BUX SMILES_CANONICAL CACTVS 3.385 "ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2" BUX SMILES CACTVS 3.385 "ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2" BUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3=O)Cl" BUX SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)NC2=NC(=O)C3=C(O2)C=C(OC3=O)Cl" # _pdbx_chem_comp_identifier.comp_id BUX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BUX "Create component" 2019-03-07 PDBJ BUX "Initial release" 2020-07-01 RCSB ##