data_NID # _chem_comp.id NID _chem_comp.name 4-NITRO-INDEN-1-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-29 _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 175.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NID _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 1DOH _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 NID C2 C2 C 0 1 Y N N 99.039 44.603 21.982 -1.098 -0.330 0.000 C2 NID 1 NID C7 C7 C 0 1 Y N N 99.922 44.260 20.951 0.145 0.284 -0.006 C7 NID 2 NID C1 C1 C 0 1 N N N 100.427 42.907 20.483 0.557 1.705 -0.001 C1 NID 3 NID C9 C9 C 0 1 N N N 101.276 43.064 19.445 1.895 1.794 0.000 C9 NID 4 NID C8 C8 C 0 1 N N N 101.378 44.515 19.174 2.462 0.433 0.001 C8 NID 5 NID O1 O1 O 0 1 N N N 102.054 45.025 18.308 3.640 0.138 0.001 O1 NID 6 NID C6 C6 C 0 1 Y N N 100.503 45.246 20.154 1.308 -0.508 0.000 C6 NID 7 NID C5 C5 C 0 1 Y N N 100.238 46.601 20.341 1.209 -1.884 0.001 C5 NID 8 NID C4 C4 C 0 1 Y N N 99.353 46.972 21.375 -0.046 -2.490 0.001 C4 NID 9 NID C3 C3 C 0 1 Y N N 98.767 45.974 22.180 -1.187 -1.718 0.000 C3 NID 10 NID N N N 1 1 N N N 98.471 43.637 22.769 -2.330 0.491 -0.001 N NID 11 NID ON1 ON1 O -1 1 N N N 97.723 43.929 23.673 -3.422 -0.049 -0.001 ON1 NID 12 NID ON2 ON2 O 0 1 N N N 98.720 42.484 22.573 -2.252 1.706 0.004 ON2 NID 13 NID H1 H1 H 0 1 N N N 100.197 41.897 20.864 -0.119 2.547 -0.002 H1 NID 14 NID H9 H9 H 0 1 N N N 101.766 42.214 18.941 2.464 2.712 0.000 H9 NID 15 NID H5 H5 H 0 1 N N N 100.713 47.355 19.691 2.103 -2.491 0.002 H5 NID 16 NID H4 H4 H 0 1 N N N 99.120 48.035 21.552 -0.124 -3.567 0.001 H4 NID 17 NID H3 H3 H 0 1 N N N 98.077 46.274 22.986 -2.156 -2.194 0.000 H3 NID 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 NID C2 C7 SING Y N 1 NID C2 C3 DOUB Y N 2 NID C2 N SING N N 3 NID C7 C1 SING N N 4 NID C7 C6 DOUB Y N 5 NID C1 C9 DOUB N N 6 NID C1 H1 SING N N 7 NID C9 C8 SING N N 8 NID C9 H9 SING N N 9 NID C8 O1 DOUB N N 10 NID C8 C6 SING N N 11 NID C6 C5 SING Y N 12 NID C5 C4 DOUB Y N 13 NID C5 H5 SING N N 14 NID C4 C3 SING Y N 15 NID C4 H4 SING N N 16 NID C3 H3 SING N N 17 NID N ON1 SING N N 18 NID N ON2 DOUB N N 19 # 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 NID SMILES ACDLabs 10.04 "[O-][N+](=O)c1cccc2c1C=CC2=O" NID SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)c1cccc2C(=O)C=Cc12" NID SMILES CACTVS 3.341 "[O-][N+](=O)c1cccc2C(=O)C=Cc12" NID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O" NID SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O" NID InChI InChI 1.03 "InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H" NID InChIKey InChI 1.03 UUNZJPCKMDLQPO-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 NID "SYSTEMATIC NAME" ACDLabs 10.04 4-nitro-1H-inden-1-one NID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-nitroinden-1-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NID "Create component" 1999-12-29 RCSB NID "Modify descriptor" 2011-06-04 RCSB #