data_XX2 # _chem_comp.id XX2 _chem_comp.name "1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-05 _chem_comp.pdbx_modified_date 2023-09-23 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 154.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XX2 _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 ? _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 XX2 O11 O11 O -1 1 N N N 6.023 -36.378 36.532 3.072 -2.293 2.895 O11 XX2 1 XX2 N9 N9 N 1 1 N N N 4.797 -36.655 36.727 3.276 -2.714 1.747 N9 XX2 2 XX2 O10 O10 O 0 1 N N N 3.784 -35.602 36.591 4.263 -3.372 1.389 O10 XX2 3 XX2 C4 C4 C 0 1 N N N 4.423 -37.960 36.780 2.298 -2.415 0.760 C4 XX2 4 XX2 C3 C3 C 0 1 N N N 3.048 -38.222 36.942 2.168 -3.312 -0.224 C3 XX2 5 XX2 C2 C2 C 0 1 N N N 2.551 -39.580 36.742 1.188 -3.049 -1.245 C2 XX2 6 XX2 O8 O8 O 0 1 N N N 1.223 -39.686 36.271 1.054 -3.972 -2.250 O8 XX2 7 XX2 C5 C5 C 0 1 N N N 5.345 -39.021 36.734 1.521 -1.209 0.857 C5 XX2 8 XX2 C6 C6 C 0 1 N N N 4.957 -40.348 36.438 0.591 -0.906 -0.063 C6 XX2 9 XX2 C1 C1 C 0 1 N N N 3.592 -40.636 36.368 0.349 -1.826 -1.212 C1 XX2 10 XX2 O7 O7 O 0 1 N N N 3.212 -41.815 36.115 -0.490 -1.581 -2.069 O7 XX2 11 XX2 H3 H3 H 0 1 N N N 2.369 -37.427 37.211 2.758 -4.219 -0.289 H3 XX2 12 XX2 HO8 HO8 H 0 1 N N N 1.086 -40.550 35.901 0.913 -4.853 -1.880 HO8 XX2 13 XX2 H5 H5 H 0 1 N N N 6.387 -38.815 36.932 1.693 -0.537 1.691 H5 XX2 14 XX2 H6 H6 H 0 1 N N N 5.696 -41.118 36.271 0.000 0.000 -0.000 H6 XX2 15 # 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 XX2 O11 N9 SING N N 1 XX2 N9 O10 DOUB N N 2 XX2 N9 C4 SING N N 3 XX2 C4 C3 DOUB N N 4 XX2 C4 C5 SING N N 5 XX2 C3 C2 SING N N 6 XX2 C3 H3 SING N N 7 XX2 C2 O8 SING N N 8 XX2 C2 C1 SING N N 9 XX2 O8 HO8 SING N N 10 XX2 C5 C6 DOUB N N 11 XX2 C5 H5 SING N N 12 XX2 C6 C1 SING N N 13 XX2 C6 H6 SING N N 14 XX2 C1 O7 DOUB N N 15 # 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 XX2 SMILES ACDLabs 10.04 "O=[N+]([O-])C1=CC(O)C(=O)C=C1" XX2 InChI InChI 1.06 "InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1" XX2 InChIKey InChI 1.06 KJBVYJMPBKCQJZ-ZCFIWIBFSA-N XX2 SMILES_CANONICAL CACTVS 3.385 "O[C]1C=C(C=CC1=O)[N+]([O-])=O" XX2 SMILES CACTVS 3.385 "O[C]1C=C(C=CC1=O)[N+]([O-])=O" XX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CC(=O)[C](C=C1[N+](=O)[O-])O" XX2 SMILES "OpenEye OEToolkits" 2.0.7 "C1=CC(=O)[C](C=C1[N+](=O)[O-])O" # 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 XX2 "SYSTEMATIC NAME" ACDLabs 10.04 "(6R)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one" XX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-nitro-6-oxidanyl-cyclohexa-2,4-dien-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 XX2 "Create component" 2006-10-05 RCSB XX2 "Modify descriptor" 2023-09-23 RCSB #