data_DNC # _chem_comp.id DNC _chem_comp.name 3,5-DINITROCATECHOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 200.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DNC _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 1VID _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 DNC C1 C1 C 0 1 Y N N -25.037 61.840 50.450 1.803 0.004 -0.077 C1 DNC 1 DNC O1 O1 O 0 1 N N N -25.165 63.163 50.302 3.148 0.007 -0.275 O1 DNC 2 DNC C2 C2 C 0 1 Y N N -23.937 61.119 49.856 0.938 0.004 -1.173 C2 DNC 3 DNC O2 O2 O 0 1 N N N -23.012 61.839 49.186 1.440 0.003 -2.429 O2 DNC 4 DNC C3 C3 C 0 1 Y N N -23.860 59.676 50.021 -0.461 -0.004 -0.971 C3 DNC 5 DNC N1 N1 N 1 1 N N N -22.791 58.799 49.430 -1.294 -0.010 -2.022 N1 DNC 6 DNC O3 O3 O -1 1 N N N -21.867 59.210 48.746 -2.499 -0.014 -1.844 O3 DNC 7 DNC O4 O4 O 0 1 N N N -22.846 57.586 49.647 -0.846 -0.012 -3.154 O4 DNC 8 DNC C4 C4 C 0 1 Y N N -24.896 59.044 50.776 -0.973 -0.002 0.333 C4 DNC 9 DNC C5 C5 C 0 1 Y N N -25.971 59.791 51.353 -0.094 0.003 1.423 C5 DNC 10 DNC N2 N2 N 1 1 N N N -27.012 59.103 52.110 -0.577 0.004 2.675 N2 DNC 11 DNC O5 O5 O -1 1 N N N -26.944 57.923 52.263 0.187 0.009 3.622 O5 DNC 12 DNC O6 O6 O 0 1 N N N -27.912 59.717 52.596 -1.780 0.001 2.863 O6 DNC 13 DNC C6 C6 C 0 1 Y N N -26.044 61.188 51.196 1.300 0.007 1.204 C6 DNC 14 DNC HO1 HO1 H 0 1 N N N -25.889 63.637 50.693 3.427 -0.917 -0.314 HO1 DNC 15 DNC HO2 HO2 H 0 1 N N N -22.287 61.364 48.795 1.537 0.928 -2.692 HO2 DNC 16 DNC H4 H4 H 0 1 N N N -24.865 57.950 50.917 -2.041 -0.005 0.496 H4 DNC 17 DNC H6 H6 H 0 1 N N N -26.872 61.759 51.647 1.976 0.011 2.046 H6 DNC 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 DNC C1 O1 SING N N 1 DNC C1 C2 DOUB Y N 2 DNC C1 C6 SING Y N 3 DNC O1 HO1 SING N N 4 DNC C2 O2 SING N N 5 DNC C2 C3 SING Y N 6 DNC O2 HO2 SING N N 7 DNC C3 N1 SING N N 8 DNC C3 C4 DOUB Y N 9 DNC N1 O3 SING N N 10 DNC N1 O4 DOUB N N 11 DNC C4 C5 SING Y N 12 DNC C4 H4 SING N N 13 DNC C5 N2 SING N N 14 DNC C5 C6 DOUB Y N 15 DNC N2 O5 SING N N 16 DNC N2 O6 DOUB N N 17 DNC C6 H6 SING N N 18 # 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 DNC SMILES ACDLabs 10.04 "[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O" DNC SMILES_CANONICAL CACTVS 3.341 "Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" DNC SMILES CACTVS 3.341 "Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" DNC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]" DNC SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]" DNC InChI InChI 1.03 "InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H" DNC InChIKey InChI 1.03 VDCDWNDTNSWDFJ-UHFFFAOYSA-N # 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 DNC "SYSTEMATIC NAME" ACDLabs 10.04 3,5-dinitrobenzene-1,2-diol DNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,5-dinitrobenzene-1,2-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DNC "Create component" 1999-07-08 EBI DNC "Modify descriptor" 2011-06-04 RCSB #