data_DNF
# 
_chem_comp.id                                    DNF 
_chem_comp.name                                  2,4-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                     2002-02-22 
_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                        184.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DNF 
_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        1GVO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DNF C1  C1  C 0  1 Y N N 20.079 9.006  21.199 1.160  1.242  -0.013 C1  DNF 1  
DNF O1  O1  O 0  1 N Y N 19.386 8.579  22.150 2.414  1.764  -0.018 O1  DNF 2  
DNF C2  C2  C 0  1 Y N N 20.719 10.323 21.149 0.980  -0.134 -0.010 C2  DNF 3  
DNF N2  N2  N 1  1 N N N 20.579 11.258 22.256 2.154  -1.035 -0.006 N2  DNF 4  
DNF O21 O21 O 0  1 N N N 19.490 11.492 22.703 3.279  -0.568 -0.016 O21 DNF 5  
DNF O22 O22 O -1 1 N N N 21.554 11.646 22.847 1.996  -2.242 0.006  O22 DNF 6  
DNF C3  C3  C 0  1 Y N N 21.491 10.754 20.047 -0.297 -0.662 0.001  C3  DNF 7  
DNF C4  C4  C 0  1 Y N N 21.678 9.910  18.932 -1.394 0.179  -0.002 C4  DNF 8  
DNF N4  N4  N 1  1 N N N 22.475 10.381 17.806 -2.761 -0.390 0.004  N4  DNF 9  
DNF O41 O41 O 0  1 N N N 22.546 11.582 17.583 -2.918 -1.598 0.012  O41 DNF 10 
DNF O42 O42 O -1 1 N N N 22.796 9.556  16.933 -3.728 0.350  0.002  O42 DNF 11 
DNF C5  C5  C 0  1 Y N N 21.094 8.606  18.897 -1.217 1.550  -0.011 C5  DNF 12 
DNF C6  C6  C 0  1 Y N N 20.302 8.171  20.029 0.057  2.083  -0.016 C6  DNF 13 
DNF HO1 HO1 H 0  1 N N N 18.971 7.725  22.182 2.674  1.877  0.906  HO1 DNF 14 
DNF H3  H3  H 0  1 N N N 21.951 11.756 20.057 -0.438 -1.733 0.008  H3  DNF 15 
DNF H5  H5  H 0  1 N N N 21.250 7.953  18.021 -2.076 2.205  -0.013 H5  DNF 16 
DNF H6  H6  H 0  1 N N N 19.851 7.164  19.998 0.194  3.154  -0.023 H6  DNF 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 
DNF C1 O1  SING N N 1  
DNF C1 C2  SING Y N 2  
DNF C1 C6  DOUB Y N 3  
DNF O1 HO1 SING N N 4  
DNF C2 N2  SING N N 5  
DNF C2 C3  DOUB Y N 6  
DNF N2 O21 DOUB N N 7  
DNF N2 O22 SING N N 8  
DNF C3 C4  SING Y N 9  
DNF C3 H3  SING N N 10 
DNF C4 N4  SING N N 11 
DNF C4 C5  DOUB Y N 12 
DNF N4 O41 DOUB N N 13 
DNF N4 O42 SING N N 14 
DNF C5 C6  SING Y N 15 
DNF C5 H5  SING N N 16 
DNF 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 
DNF SMILES           ACDLabs              10.04 O=[N+]([O-])c1cc(ccc1O)[N+]([O-])=O                       
DNF InChI            InChI                1.02b InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H 
DNF InChIKey         InChI                1.02b UFBJCMHMOXMLKC-UHFFFAOYAV                                 
DNF SMILES_CANONICAL CACTVS               3.341 Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O                       
DNF SMILES           CACTVS               3.341 Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O                       
DNF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O                     
DNF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[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 
DNF "SYSTEMATIC NAME" ACDLabs              10.04 2,4-dinitrophenol 
DNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,4-dinitrophenol 
# 
