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 2011-06-04 _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 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-]" ANX InChI InChI 1.03 "InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H" ANX InChIKey InChI 1.03 UWEZBKLLMKVIPI-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 ANX "SYSTEMATIC NAME" ACDLabs 10.04 2,5-dinitrophenol ANX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-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 ANX "Create component" 2006-10-19 RCSB ANX "Modify descriptor" 2011-06-04 RCSB #