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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/C6H5NO6/c8-3-4(7(12)13)1-2-5(9)6(10)11/h1-3,8H,(H,10,11)/b2-1-,4-3+/f/h10H 
XXP InChIKey         InChI                1.02b UDOBAQIWFWMQMT-JFPMUWRXDJ                                                          
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-]                                                 
# 
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" 
# 
