data_DNQ
# 
_chem_comp.id                                    DNQ 
_chem_comp.name                                  6,7-DINITROQUINOXALINE-2,3-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H2 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DNQX 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        250.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DNQ 
_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        1FTL 
_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 
DNQ O1  O1  O 0  1 N N N -1.998 -1.106 42.382 -4.418 -1.404 0.019  O1  DNQ 1  
DNQ O2  O2  O 0  1 N N N 0.228  -2.627 43.283 -4.445 1.314  -0.017 O2  DNQ 2  
DNQ C1  C1  C 0  1 N N N -1.485 -2.011 41.739 -3.375 -0.782 0.010  C1  DNQ 3  
DNQ C2  C2  C 0  1 N N N -0.299 -2.858 42.211 -3.390 0.713  -0.010 C2  DNQ 4  
DNQ N1  N1  N 0  1 N N N -1.907 -2.214 40.461 -2.195 -1.435 0.019  N1  DNQ 5  
DNQ N2  N2  N 0  1 N N N 0.224  -3.738 41.309 -2.223 1.390  -0.019 N2  DNQ 6  
DNQ C3  C3  C 0  1 Y N N -1.340 -3.120 39.587 -1.068 -0.754 0.009  C3  DNQ 7  
DNQ C4  C4  C 0  1 Y N N -0.251 -3.894 40.016 -1.083 0.732  -0.011 C4  DNQ 8  
DNQ C5  C5  C 0  1 Y N N -1.906 -3.319 38.331 0.186  -1.418 0.017  C5  DNQ 9  
DNQ C6  C6  C 0  1 Y N N 0.271  -4.879 39.199 0.157  1.421  -0.020 C6  DNQ 10 
DNQ C7  C7  C 0  1 Y N N -1.384 -4.300 37.516 1.326  -0.692 0.007  C7  DNQ 11 
DNQ C8  C8  C 0  1 Y N N -0.297 -5.073 37.954 1.312  0.718  -0.007 C8  DNQ 12 
DNQ N3  N3  N 1  1 N N N -1.743 -4.237 36.077 2.628  -1.397 0.016  N3  DNQ 13 
DNQ N4  N4  N 1  1 N N N 0.256  -6.143 37.134 2.599  1.449  -0.016 N4  DNQ 14 
DNQ O3  O3  O -1 1 N N N -2.530 -3.367 35.729 3.121  -1.778 -1.030 O3  DNQ 15 
DNQ O4  O4  O -1 1 N N N -0.265 -7.243 37.077 2.609  2.664  0.065  O4  DNQ 16 
DNQ O5  O5  O 0  1 N N N -1.385 -5.157 35.366 3.207  -1.591 1.069  O5  DNQ 17 
DNQ O6  O6  O 0  1 N N N 1.274  -5.852 36.541 3.647  0.836  -0.104 O6  DNQ 18 
DNQ H51 1H5 H 0  1 N N N -2.756 -2.707 37.986 0.229  -2.497 0.032  H51 DNQ 19 
DNQ H61 1H6 H 0  1 N N N 1.121  -5.496 39.533 0.179  2.501  -0.034 H61 DNQ 20 
# 
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 
DNQ O1 C1  DOUB N N 1  
DNQ O2 C2  DOUB N N 2  
DNQ C1 C2  SING N N 3  
DNQ C1 N1  SING N N 4  
DNQ C2 N2  SING N N 5  
DNQ N1 C3  DOUB N N 6  
DNQ N2 C4  DOUB N N 7  
DNQ C3 C4  SING Y N 8  
DNQ C3 C5  SING Y N 9  
DNQ C4 C6  SING Y N 10 
DNQ C5 C7  DOUB Y N 11 
DNQ C5 H51 SING N N 12 
DNQ C6 C8  DOUB Y N 13 
DNQ C6 H61 SING N N 14 
DNQ C7 C8  SING Y N 15 
DNQ C7 N3  SING N N 16 
DNQ C8 N4  SING N N 17 
DNQ N3 O3  SING N N 18 
DNQ N3 O5  DOUB N N 19 
DNQ N4 O4  SING N N 20 
DNQ N4 O6  DOUB N N 21 
# 
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 
DNQ SMILES           ACDLabs              10.04 [O-][N+](=O)C=2C(=CC1=NC(=O)C(=O)N=C1C=2)[N+]([O-])=O                    
DNQ InChI            InChI                1.02b InChI=1/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H 
DNQ InChIKey         InChI                1.02b YEUPBRRGMWBCEB-UHFFFAOYAT                                                
DNQ SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O                       
DNQ SMILES           CACTVS               3.341 [O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1[N+]([O-])=O                       
DNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[N+](=O)[O-]                   
DNQ SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[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 
DNQ "SYSTEMATIC NAME" ACDLabs              10.04 6,7-dinitroquinoxaline-2,3-dione 
DNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6,7-dinitroquinoxaline-2,3-dione 
# 
