data_DNX # _chem_comp.id DNX _chem_comp.name 3,4-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 2012-03-09 _chem_comp.pdbx_modified_date 2013-03-01 _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 DNX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3VPL _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 DNX C1 C1 C 0 1 Y N N -13.620 -9.346 -5.881 2.456 0.011 -0.023 C1 DNX 1 DNX C2 C2 C 0 1 Y N N -13.778 -8.371 -4.920 1.452 -0.946 -0.054 C2 DNX 2 DNX C3 C3 C 0 1 Y N N -15.034 -7.742 -4.929 0.127 -0.556 -0.022 C3 DNX 3 DNX N3 N3 N 1 1 N N N -15.208 -6.548 -4.238 -0.945 -1.577 -0.056 N3 DNX 4 DNX C4 C4 C 0 1 Y N N -16.107 -8.073 -5.855 -0.199 0.786 0.042 C4 DNX 5 DNX N4 N4 N 1 1 N N N -17.403 -7.432 -5.779 -1.619 1.200 0.077 N4 DNX 6 DNX C5 C5 C 0 1 Y N N -15.906 -9.055 -6.702 0.800 1.741 0.074 C5 DNX 7 DNX C6 C6 C 0 1 Y N N -14.676 -9.653 -6.619 2.127 1.357 0.041 C6 DNX 8 DNX O1 O1A O 0 1 N Y N -12.512 -10.103 -6.064 3.760 -0.370 -0.049 O1 DNX 9 DNX O31 O31 O 0 1 N N N -14.323 -5.905 -4.014 -0.924 -2.508 0.728 O31 DNX 10 DNX O32 O32 O -1 1 N N N -16.134 -5.679 -4.580 -1.848 -1.484 -0.868 O32 DNX 11 DNX O41 O41 O 0 1 N N N -17.992 -7.210 -6.755 -1.911 2.381 0.007 O41 DNX 12 DNX O42 O42 O -1 1 N N N -17.837 -7.245 -4.591 -2.496 0.361 0.175 O42 DNX 13 DNX H2 H2 H 0 1 N N N -13.000 -8.112 -4.217 1.706 -1.995 -0.105 H2 DNX 14 DNX H5 H5 H 0 1 N N N -16.656 -9.369 -7.413 0.544 2.789 0.125 H5 DNX 15 DNX H6 H6 H 0 1 N N N -14.547 -10.514 -7.259 2.907 2.104 0.067 H6 DNX 16 DNX HO1 H1 H 0 1 N Y N -12.653 -10.701 -6.789 4.131 -0.444 -0.939 HO1 DNX 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 DNX C1 C2 DOUB Y N 1 DNX C1 C6 SING Y N 2 DNX C1 O1 SING N N 3 DNX C2 C3 SING Y N 4 DNX C3 N3 SING N N 5 DNX C3 C4 DOUB Y N 6 DNX N3 O31 DOUB N N 7 DNX N3 O32 SING N N 8 DNX C4 N4 SING N N 9 DNX C4 C5 SING Y N 10 DNX N4 O41 DOUB N N 11 DNX N4 O42 SING N N 12 DNX C5 C6 DOUB Y N 13 DNX C2 H2 SING N N 14 DNX C5 H5 SING N N 15 DNX C6 H6 SING N N 16 DNX O1 HO1 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 DNX SMILES ACDLabs 12.01 "O=[N+]([O-])c1c(ccc(O)c1)[N+]([O-])=O" DNX InChI InChI 1.03 "InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" DNX InChIKey InChI 1.03 AKLOLDQYWQAREW-UHFFFAOYSA-N DNX SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O" DNX SMILES CACTVS 3.370 "Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O" DNX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-]" DNX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1O)[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 DNX "SYSTEMATIC NAME" ACDLabs 12.01 3,4-dinitrophenol DNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3,4-dinitrophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DNX "Create component" 2012-03-09 PDBJ DNX "Initial release" 2013-03-06 RCSB #