data_NIN # _chem_comp.id NIN _chem_comp.name DINITROPHENYLENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-26 _chem_comp.pdbx_modified_date 2012-01-25 _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 168.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NIN _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 1RSM _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 NIN C1 C1 C 0 1 Y N N 12.433 2.281 19.671 1.197 1.576 -0.002 C1 NIN 1 NIN C2 C2 C 0 1 Y N N 13.439 1.717 20.466 1.197 0.193 -0.001 C2 NIN 2 NIN N2 N2 N 1 1 N N N 13.122 0.767 21.449 2.479 -0.547 -0.000 N2 NIN 3 NIN O21 O21 O -1 1 N N N 11.897 0.412 21.649 3.534 0.062 -0.001 O21 NIN 4 NIN O22 O22 O 0 1 N N N 14.076 0.239 22.169 2.479 -1.765 0.001 O22 NIN 5 NIN C3 C3 C 0 1 Y N N 14.800 2.057 20.269 -0.000 -0.498 0.000 C3 NIN 6 NIN C4 C4 C 0 1 Y N N 15.119 2.982 19.241 -1.197 0.193 -0.001 C4 NIN 7 NIN N4 N4 N 1 1 N N N 16.476 3.313 19.090 -2.479 -0.547 -0.000 N4 NIN 8 NIN O41 O41 O -1 1 N N N 17.358 2.756 19.892 -2.479 -1.765 0.001 O41 NIN 9 NIN O42 O42 O 0 1 N N N 16.866 4.088 18.136 -3.534 0.062 -0.001 O42 NIN 10 NIN C5 C5 C 0 1 Y N N 14.138 3.535 18.435 -1.197 1.576 -0.002 C5 NIN 11 NIN C6 C6 C 0 1 Y N N 12.795 3.180 18.643 0.000 2.267 0.004 C6 NIN 12 NIN H1 H1 H 0 1 N N N 11.396 2.032 19.841 2.132 2.116 -0.002 H1 NIN 13 NIN H2 H2 H 0 1 N N N 15.574 1.624 20.885 -0.000 -1.578 0.001 H2 NIN 14 NIN H3 H3 H 0 1 N N N 14.403 4.232 17.654 -2.132 2.116 0.003 H3 NIN 15 NIN H4 H4 H 0 1 N N N 12.029 3.600 18.008 0.000 3.347 0.003 H4 NIN 16 # 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 NIN O42 N4 DOUB N N 1 NIN C5 C6 DOUB Y N 2 NIN C5 C4 SING Y N 3 NIN C6 C1 SING Y N 4 NIN N4 C4 SING N N 5 NIN N4 O41 SING N N 6 NIN C4 C3 DOUB Y N 7 NIN C1 C2 DOUB Y N 8 NIN C3 C2 SING Y N 9 NIN C2 N2 SING N N 10 NIN N2 O21 SING N N 11 NIN N2 O22 DOUB N N 12 NIN C1 H1 SING N N 13 NIN C3 H2 SING N N 14 NIN C5 H3 SING N N 15 NIN C6 H4 SING N N 16 # 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 NIN SMILES ACDLabs 12.01 "O=[N+]([O-])c1cccc([N+]([O-])=O)c1" NIN InChI InChI 1.03 "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" NIN InChIKey InChI 1.03 WDCYWAQPCXBPJA-UHFFFAOYSA-N NIN SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1cccc(c1)[N+]([O-])=O" NIN SMILES CACTVS 3.370 "[O-][N+](=O)c1cccc(c1)[N+]([O-])=O" NIN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]" NIN SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)[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 NIN "SYSTEMATIC NAME" ACDLabs 12.01 1,3-dinitrobenzene NIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1,3-dinitrobenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIN "Create component" 2001-01-26 RCSB NIN "Modify descriptor" 2011-06-04 RCSB NIN "Other modification" 2012-01-25 RCSB #