data_XX3 # _chem_comp.id XX3 _chem_comp.name "(1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N O6" _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 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 187.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XX3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 XX3 O8 O8 O 0 1 N N N 17.467 -55.142 -3.104 0.191 -2.620 -3.570 O8 XX3 1 XX3 C2 C2 C 0 1 N N S 18.362 -54.087 -3.466 0.519 -1.261 -3.322 C2 XX3 2 XX3 O12 O12 O 0 1 N N N 18.283 -53.875 -4.881 0.132 -0.446 -4.417 O12 XX3 3 XX3 O13 O13 O 0 1 N N N 17.030 -53.180 -5.415 0.583 0.893 -4.074 O13 XX3 4 XX3 C1 C1 C 0 1 N N N 18.054 -52.724 -2.812 -0.226 -0.791 -2.060 C1 XX3 5 XX3 O7 O7 O 0 1 N N N 16.870 -52.433 -2.411 -1.456 -0.795 -2.006 O7 XX3 6 XX3 C6 C6 C 0 1 N N N 19.129 -51.881 -2.492 0.547 -0.322 -0.878 C6 XX3 7 XX3 C5 C5 C 0 1 N N N 20.319 -52.510 -2.084 1.884 -0.304 -0.920 C5 XX3 8 XX3 C3 C3 C 0 1 N N N 19.625 -54.632 -3.053 2.013 -1.174 -3.203 C3 XX3 9 XX3 C4 C4 C 0 1 N N N 20.499 -53.908 -2.233 2.596 -0.730 -2.086 C4 XX3 10 XX3 N9 N9 N 1 1 N N N 21.553 -54.571 -1.661 4.017 -0.695 -2.099 N9 XX3 11 XX3 O10 O10 O -1 1 N N N 21.510 -56.010 -1.311 4.599 -0.854 -1.017 O10 XX3 12 XX3 O11 O11 O 0 1 N N N 22.493 -53.841 -1.277 4.570 -0.507 -3.192 O11 XX3 13 XX3 HO8 HO8 H 0 1 N N N 17.269 -55.667 -3.871 0.697 -2.894 -4.353 HO8 XX3 14 XX3 HO13 HO13 H 0 0 N N N 16.419 -53.036 -4.702 -0.282 1.214 -3.766 HO13 XX3 15 XX3 H6 H6 H 0 1 N N N 19.047 -50.806 -2.556 -0.000 -0.000 0.000 H6 XX3 16 XX3 H5 H5 H 0 1 N N N 21.110 -51.917 -1.649 2.444 0.039 -0.056 H5 XX3 17 XX3 H31 1H3 H 0 1 N N N 19.907 -55.621 -3.382 2.601 -1.487 -4.064 H31 XX3 18 # 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 XX3 O8 C2 SING N N 1 XX3 O8 HO8 SING N N 2 XX3 C2 O12 SING N N 3 XX3 C2 C3 SING N N 4 XX3 C2 C1 SING N N 5 XX3 O12 O13 SING N N 6 XX3 O13 HO13 SING N N 7 XX3 C1 C6 SING N N 8 XX3 C1 O7 DOUB N N 9 XX3 C6 C5 DOUB N N 10 XX3 C6 H6 SING N N 11 XX3 C5 C4 SING N N 12 XX3 C5 H5 SING N N 13 XX3 C3 C4 DOUB N N 14 XX3 C3 H31 SING N N 15 XX3 C4 N9 SING N N 16 XX3 N9 O10 SING N N 17 XX3 N9 O11 DOUB N N 18 # 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 XX3 SMILES ACDLabs 10.04 "O=[N+]([O-])C1=CC(OO)(O)C(=O)C=C1" XX3 SMILES_CANONICAL CACTVS 3.341 "OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O" XX3 SMILES CACTVS 3.341 "OO[C]1(O)C=C(C=CC1=O)[N+]([O-])=O" XX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CC(=O)[C@@](C=C1[N+](=O)[O-])(O)OO" XX3 SMILES "OpenEye OEToolkits" 1.5.0 "C1=CC(=O)C(C=C1[N+](=O)[O-])(O)OO" XX3 InChI InChI 1.03 "InChI=1S/C6H5NO6/c8-5-2-1-4(7(10)11)3-6(5,9)13-12/h1-3,9,12H/t6-/m0/s1" XX3 InChIKey InChI 1.03 FWUJUIQFDWUIAR-LURJTMIESA-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 XX3 "SYSTEMATIC NAME" ACDLabs 10.04 "(6S)-6-hydroperoxy-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one" XX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-6-hydroperoxy-6-hydroxy-4-nitro-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 XX3 "Create component" 2006-10-05 RCSB XX3 "Modify descriptor" 2011-06-04 RCSB #