data_ANX
# 
_chem_comp.id                                    ANX 
_chem_comp.name                                  2,5-DINITROPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-19 
_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                        184.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANX 
_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 
ANX O1  O1  O 0  1 N Y N 3.927  97.222  53.186 1.781  -1.112 4.039  O1  ANX 1  
ANX C1  C1  C 0  1 Y N N 2.874  97.722  54.018 1.800  -1.079 2.676  C1  ANX 2  
ANX C2  C2  C 0  1 Y N N 1.659  98.258  53.481 0.764  -0.484 1.955  C2  ANX 3  
ANX N2  N2  N 1  1 N N N 1.103  98.120  52.078 -0.343 0.106  2.625  N2  ANX 4  
ANX O21 O21 O -1 1 N N N 1.655  97.419  51.244 -1.254 0.631  1.943  O21 ANX 5  
ANX O22 O22 O 0  1 N N N 0.083  98.694  51.743 -0.375 0.083  3.878  O22 ANX 6  
ANX C3  C3  C 0  1 Y N N 0.840  99.059  54.303 0.807  -0.463 0.561  C3  ANX 7  
ANX C4  C4  C 0  1 Y N N 1.158  99.290  55.637 1.885  -1.036 -0.112 C4  ANX 8  
ANX N1  N1  N 1  1 N N N 2.685  98.989  57.625 4.017  -2.217 -0.078 N1  ANX 9  
ANX O41 O41 O -1 1 N N N 3.398  100.140 58.139 4.035  -2.189 -1.332 O41 ANX 10 
ANX O42 O42 O 0  1 N N N 2.216  97.918  58.479 4.939  -2.746 0.589  O42 ANX 11 
ANX C5  C5  C 0  1 Y N N 2.362  98.804  56.175 2.921  -1.631 0.608  C5  ANX 12 
ANX C6  C6  C 0  1 Y N N 3.159  97.935  55.382 2.878  -1.652 2.002  C6  ANX 13 
ANX H5  H5  H 0  1 N N N 4.733  96.867  53.542 1.088  -0.524 4.377  H5  ANX 14 
ANX H3  H3  H 0  1 N N N -0.072 99.512  53.879 0.006  -0.005 -0.014 H3  ANX 15 
ANX H4  H4  H 0  1 N N N 0.461  99.858  56.276 1.905  -1.015 -1.199 H4  ANX 16 
ANX H6  H6  H 0  1 N N N 4.017  97.417  55.843 3.682  -2.115 2.570  H6  ANX 17 
# 
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 
ANX O1 C1  SING N N 1  
ANX O1 H5  SING N N 2  
ANX C1 C2  SING Y N 3  
ANX C1 C6  DOUB Y N 4  
ANX C2 N2  SING N N 5  
ANX C2 C3  DOUB Y N 6  
ANX N2 O21 SING N N 7  
ANX N2 O22 DOUB N N 8  
ANX C3 C4  SING Y N 9  
ANX C3 H3  SING N N 10 
ANX C4 C5  DOUB Y N 11 
ANX C4 H4  SING N N 12 
ANX N1 O41 SING N N 13 
ANX N1 O42 DOUB N N 14 
ANX N1 C5  SING N N 15 
ANX C5 C6  SING Y N 16 
ANX C6 H6  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 
ANX SMILES           ACDLabs              10.04 O=[N+]([O-])c1ccc(cc1O)[N+]([O-])=O                       
ANX InChI            InChI                1.02b InChI=1/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H 
ANX InChIKey         InChI                1.02b UWEZBKLLMKVIPI-UHFFFAOYAD                                 
ANX SMILES_CANONICAL CACTVS               3.341 Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O                       
ANX SMILES           CACTVS               3.341 Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O                       
ANX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[N+](=O)[O-])O)[N+](=O)[O-]                     
ANX SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[N+](=O)[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 
ANX "SYSTEMATIC NAME" ACDLabs              10.04 2,5-dinitrophenol 
ANX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-dinitrophenol 
# 
