data_XXP # _chem_comp.id XXP _chem_comp.name "2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID" _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 XXP _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 XXP O8 O8 O 0 1 N N N 1.619 -26.184 11.573 3.382 3.725 0.263 O8 XXP 1 XXP N7 N7 N 1 1 N N N 1.857 -26.898 10.333 3.033 2.706 -0.341 N7 XXP 2 XXP O9 O9 O -1 1 N N N 1.072 -27.713 9.813 3.421 2.353 -1.460 O9 XXP 3 XXP C5 C5 C 0 1 N N N 3.008 -26.670 9.760 2.090 1.854 0.316 C5 XXP 4 XXP C6 C6 C 0 1 N N N 3.550 -25.585 10.387 1.268 2.528 1.128 C6 XXP 5 XXP O10 O10 O 0 1 N N N 4.711 -24.969 10.171 0.277 1.940 1.870 O10 XXP 6 XXP C4 C4 C 0 1 N N N 3.423 -27.598 8.640 2.092 0.429 0.074 C4 XXP 7 XXP C3 C3 C 0 1 N N N 4.610 -27.854 8.054 1.019 -0.364 -0.061 C3 XXP 8 XXP C2 C2 C 0 1 N N N 5.865 -27.172 8.450 -0.341 0.217 0.036 C2 XXP 9 XXP O11 O11 O 0 1 N N N 6.944 -27.753 8.363 -0.664 1.346 -0.294 O11 XXP 10 XXP C1 C1 C 0 1 N N N 5.809 -25.755 8.900 -1.409 -0.690 0.563 C1 XXP 11 XXP O12 O12 O 0 1 N N N 4.985 -24.987 8.317 -1.181 -1.836 0.892 O12 XXP 12 XXP O13 O13 O 0 1 N N N 6.576 -25.356 9.823 -2.583 -0.044 0.569 O13 XXP 13 XXP H6 H6 H 0 1 N N N 2.947 -25.163 11.177 1.290 3.598 1.289 H6 XXP 14 XXP HO10 HO10 H 0 0 N N N 4.824 -24.822 9.239 -0.510 2.499 1.882 HO10 XXP 15 XXP H4 H4 H 0 1 N N N 2.605 -28.170 8.227 3.081 -0.019 -0.002 H4 XXP 16 XXP H3 H3 H 0 1 N N N 4.648 -28.587 7.262 1.087 -1.430 -0.242 H3 XXP 17 XXP HO13 HO13 H 0 0 N N N 6.425 -24.432 9.984 -3.318 -0.611 0.886 HO13 XXP 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 XXP O8 N7 DOUB N N 1 XXP N7 C5 SING N N 2 XXP N7 O9 SING N N 3 XXP C5 C4 SING N N 4 XXP C5 C6 DOUB N E 5 XXP C6 O10 SING N N 6 XXP C6 H6 SING N N 7 XXP O10 HO10 SING N N 8 XXP C4 C3 DOUB N Z 9 XXP C4 H4 SING N N 10 XXP C3 C2 SING N N 11 XXP C3 H3 SING N N 12 XXP C2 O11 DOUB N N 13 XXP C2 C1 SING N N 14 XXP C1 O12 DOUB N N 15 XXP C1 O13 SING N N 16 XXP O13 HO13 SING N N 17 # 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 XXP SMILES ACDLabs 10.04 "[O-][N+](=O)C(/C=C\C(=O)C(=O)O)=C/O" XXP SMILES_CANONICAL CACTVS 3.341 "O\C=C(/C=C\C(=O)C(O)=O)[N+]([O-])=O" XXP SMILES CACTVS 3.341 "OC=C(C=CC(=O)C(O)=O)[N+]([O-])=O" XXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(=C/C(=O)C(=O)O)/C(=C\O)/[N+](=O)[O-]" XXP SMILES "OpenEye OEToolkits" 1.5.0 "C(=CC(=O)C(=O)O)C(=CO)[N+](=O)[O-]" XXP InChI InChI 1.03 "InChI=1S/C6H5NO6/c8-3-4(7(12)13)1-2-5(9)6(10)11/h1-3,8H,(H,10,11)/b2-1-,4-3+" XXP InChIKey InChI 1.03 UDOBAQIWFWMQMT-BXTBVDPRSA-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 XXP "SYSTEMATIC NAME" ACDLabs 10.04 "(3Z,5E)-6-hydroxy-5-nitro-2-oxohexa-3,5-dienoic acid" XXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3Z,5E)-6-hydroxy-5-nitro-2-oxo-hexa-3,5-dienoic 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 XXP "Create component" 2006-10-05 RCSB XXP "Modify descriptor" 2011-06-04 RCSB #