data_3EE # _chem_comp.id 3EE _chem_comp.name "4-(2-aminophenyl)-2,4-dioxobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-12 _chem_comp.pdbx_modified_date 2014-09-19 _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 207.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EE _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 3WX9 _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 3EE O1 O1 O 0 1 N N N 4.865 16.159 24.465 -0.023 -1.584 -0.100 O1 3EE 1 3EE C2 C2 C 0 1 N N N 4.755 15.676 25.593 0.172 -0.388 -0.043 C2 3EE 2 3EE C3 C3 C 0 1 N N N 5.773 15.915 26.696 -0.995 0.564 0.014 C3 3EE 3 3EE C9 C9 C 0 1 N N N 5.445 15.446 28.104 -2.283 -0.218 -0.013 C9 3EE 4 3EE O2 O2 O 0 1 N N N 5.104 16.234 28.948 -2.256 -1.424 -0.073 O2 3EE 5 3EE C10 C10 C 0 1 N N N 5.573 14.053 28.473 -3.590 0.497 0.034 C10 3EE 6 3EE O3 O3 O 0 1 N N N 5.426 13.592 29.705 -4.740 -0.201 0.010 O3 3EE 7 3EE O4 O4 O 0 1 N N N 5.847 13.272 27.626 -3.617 1.708 0.094 O4 3EE 8 3EE C1 C1 C 0 1 Y N N 3.595 14.818 25.973 1.544 0.131 -0.023 C1 3EE 9 3EE C4 C4 C 0 1 Y N N 2.314 15.453 26.384 2.635 -0.754 0.045 C4 3EE 10 3EE N N N 0 1 N N N 2.074 16.815 26.410 2.421 -2.124 0.095 N 3EE 11 3EE C6 C6 C 0 1 Y N N 1.318 14.547 26.732 3.929 -0.248 0.063 C6 3EE 12 3EE C8 C8 C 0 1 Y N N 1.526 13.173 26.700 4.139 1.114 0.013 C8 3EE 13 3EE C7 C7 C 0 1 Y N N 2.711 12.587 26.335 3.067 1.990 -0.054 C7 3EE 14 3EE C5 C5 C 0 1 Y N N 3.740 13.429 25.986 1.776 1.510 -0.079 C5 3EE 15 3EE H1 H1 H 0 1 N N N 6.702 15.410 26.394 -0.943 1.147 0.934 H1 3EE 16 3EE H2 H2 H 0 1 N N N 5.946 17.000 26.748 -0.959 1.235 -0.844 H2 3EE 17 3EE H3 H3 H 0 1 N N N 5.573 12.653 29.712 -5.563 0.307 0.042 H3 3EE 18 3EE H4 H4 H 0 1 N N N 1.139 16.983 26.722 1.523 -2.478 0.002 H4 3EE 19 3EE H5 H5 H 0 1 N N N 2.718 17.255 27.035 3.169 -2.727 0.223 H5 3EE 20 3EE H6 H6 H 0 1 N N N 0.352 14.923 27.037 4.771 -0.923 0.116 H6 3EE 21 3EE H7 H7 H 0 1 N N N 0.706 12.529 26.979 5.148 1.502 0.027 H7 3EE 22 3EE H8 H8 H 0 1 N N N 2.830 11.514 26.322 3.244 3.055 -0.092 H8 3EE 23 3EE H9 H9 H 0 1 N N N 4.693 13.002 25.712 0.945 2.197 -0.136 H9 3EE 24 # 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 3EE O1 C2 DOUB N N 1 3EE C2 C1 SING N N 2 3EE C2 C3 SING N N 3 3EE C1 C5 DOUB Y N 4 3EE C1 C4 SING Y N 5 3EE C5 C7 SING Y N 6 3EE C7 C8 DOUB Y N 7 3EE C4 N SING N N 8 3EE C4 C6 DOUB Y N 9 3EE C3 C9 SING N N 10 3EE C8 C6 SING Y N 11 3EE O4 C10 DOUB N N 12 3EE C9 C10 SING N N 13 3EE C9 O2 DOUB N N 14 3EE C10 O3 SING N N 15 3EE C3 H1 SING N N 16 3EE C3 H2 SING N N 17 3EE O3 H3 SING N N 18 3EE N H4 SING N N 19 3EE N H5 SING N N 20 3EE C6 H6 SING N N 21 3EE C8 H7 SING N N 22 3EE C7 H8 SING N N 23 3EE C5 H9 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 3EE SMILES ACDLabs 12.01 "O=C(c1ccccc1N)CC(=O)C(=O)O" 3EE InChI InChI 1.03 "InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)" 3EE InChIKey InChI 1.03 CAOVWYZQMPNAFJ-UHFFFAOYSA-N 3EE SMILES_CANONICAL CACTVS 3.385 "Nc1ccccc1C(=O)CC(=O)C(O)=O" 3EE SMILES CACTVS 3.385 "Nc1ccccc1C(=O)CC(=O)C(O)=O" 3EE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N" 3EE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N" # 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 3EE "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-aminophenyl)-2,4-dioxobutanoic acid" 3EE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-aminophenyl)-2,4-bis(oxidanylidene)butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3EE "Create component" 2014-08-12 PDBJ 3EE "Initial release" 2014-09-24 RCSB #