data_EAO # _chem_comp.id EAO _chem_comp.name "3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-04 _chem_comp.pdbx_modified_date 2022-03-01 _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 265.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EAO _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 6LFE _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 EAO C04 C1 C 0 1 Y N N 25.124 -12.960 -14.307 -2.260 -0.552 -0.031 C04 EAO 1 EAO C05 C2 C 0 1 Y N N 25.243 -14.106 -15.084 -1.044 -1.189 -0.118 C05 EAO 2 EAO C06 C3 C 0 1 Y N N 24.077 -14.789 -15.409 0.121 -0.444 -0.364 C06 EAO 3 EAO C07 C4 C 0 1 N N N 24.060 -16.045 -16.226 1.377 -1.096 -0.455 C07 EAO 4 EAO C08 C5 C 0 1 N N N 24.974 -16.504 -17.050 2.525 -0.455 -0.011 C08 EAO 5 EAO C09 C6 C 0 1 N N N 26.257 -15.737 -17.397 2.425 0.833 0.675 C09 EAO 6 EAO C11 C7 C 0 1 N N N 27.479 -16.213 -16.698 3.013 2.070 0.047 C11 EAO 7 EAO C12 C8 C 0 1 N N N 24.749 -17.798 -17.763 3.836 -1.068 -0.231 C12 EAO 8 EAO C14 C9 C 0 1 N N N 23.507 -18.609 -17.495 5.083 -0.368 0.245 C14 EAO 9 EAO C15 C10 C 0 1 Y N N 22.824 -14.390 -14.960 0.037 0.949 -0.521 C15 EAO 10 EAO C16 C11 C 0 1 Y N N 22.767 -13.256 -14.196 -1.188 1.576 -0.431 C16 EAO 11 EAO C18 C12 C 0 1 Y N N 23.928 -12.576 -13.839 -2.341 0.826 -0.191 C18 EAO 12 EAO N02 N1 N 1 1 N N N 26.369 -12.253 -14.030 -3.487 -1.338 0.229 N02 EAO 13 EAO O01 O1 O -1 1 N N N 27.516 -12.883 -14.465 -4.566 -0.777 0.301 O01 EAO 14 EAO O03 O2 O 0 1 N N N 26.440 -11.208 -13.503 -3.418 -2.546 0.370 O03 EAO 15 EAO O10 O3 O 0 1 N N N 26.277 -14.803 -18.180 1.869 0.906 1.752 O10 EAO 16 EAO O13 O4 O 0 1 N N N 25.629 -18.120 -18.516 3.918 -2.139 -0.795 O13 EAO 17 EAO O17 O5 O 0 1 N N N 21.563 -12.773 -13.672 -1.273 2.925 -0.582 O17 EAO 18 EAO O19 O6 O 0 1 N N N 23.793 -11.451 -13.064 -3.545 1.446 -0.110 O19 EAO 19 EAO H1 H1 H 0 1 N N N 26.208 -14.454 -15.423 -0.984 -2.260 0.004 H1 EAO 20 EAO H2 H2 H 0 1 N N N 23.176 -16.656 -16.123 1.439 -2.091 -0.869 H2 EAO 21 EAO H3 H3 H 0 1 N N N 28.340 -15.601 -17.005 3.414 1.822 -0.936 H3 EAO 22 EAO H4 H4 H 0 1 N N N 27.337 -16.126 -15.611 2.237 2.828 -0.059 H4 EAO 23 EAO H5 H5 H 0 1 N N N 27.665 -17.265 -16.961 3.813 2.455 0.679 H5 EAO 24 EAO H6 H6 H 0 1 N N N 23.535 -19.532 -18.092 4.810 0.555 0.755 H6 EAO 25 EAO H7 H7 H 0 1 N N N 23.460 -18.865 -16.426 5.624 -1.018 0.934 H7 EAO 26 EAO H8 H8 H 0 1 N N N 22.619 -18.021 -17.770 5.718 -0.137 -0.610 H8 EAO 27 EAO H9 H9 H 0 1 N N N 21.934 -14.951 -15.203 0.929 1.528 -0.710 H9 EAO 28 EAO H10 H10 H 0 1 N N N 21.729 -11.982 -13.173 -1.414 3.211 -1.495 H10 EAO 29 EAO H11 H11 H 0 1 N N N 24.637 -11.025 -12.973 -3.780 1.734 0.783 H11 EAO 30 # # 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 EAO O13 C12 DOUB N N 1 EAO O10 C09 DOUB N N 2 EAO C12 C14 SING N N 3 EAO C12 C08 SING N N 4 EAO C09 C08 SING N N 5 EAO C09 C11 SING N N 6 EAO C08 C07 DOUB N N 7 EAO C07 C06 SING N N 8 EAO C06 C05 DOUB Y N 9 EAO C06 C15 SING Y N 10 EAO C05 C04 SING Y N 11 EAO C15 C16 DOUB Y N 12 EAO O01 N02 SING N N 13 EAO C04 N02 SING N N 14 EAO C04 C18 DOUB Y N 15 EAO C16 C18 SING Y N 16 EAO C16 O17 SING N N 17 EAO N02 O03 DOUB N N 18 EAO C18 O19 SING N N 19 EAO C05 H1 SING N N 20 EAO C07 H2 SING N N 21 EAO C11 H3 SING N N 22 EAO C11 H4 SING N N 23 EAO C11 H5 SING N N 24 EAO C14 H6 SING N N 25 EAO C14 H7 SING N N 26 EAO C14 H8 SING N N 27 EAO C15 H9 SING N N 28 EAO O17 H10 SING N N 29 EAO O19 H11 SING N N 30 # # 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 EAO InChI InChI 1.03 "InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3" EAO InChIKey InChI 1.03 UPMRZALMHVUCIN-UHFFFAOYSA-N EAO SMILES_CANONICAL CACTVS 3.385 "CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O" EAO SMILES CACTVS 3.385 "CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O" EAO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)C" EAO SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C(=O)C" # _pdbx_chem_comp_identifier.comp_id EAO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[[3-nitro-4,5-bis(oxidanyl)phenyl]methylidene]pentane-2,4-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 EAO "Create component" 2019-12-04 PDBJ EAO "Initial release" 2020-03-04 RCSB EAO "Modify name" 2022-03-01 PDBJ ##