data_NIT # _chem_comp.id NIT _chem_comp.name 4-NITROANILINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PARANITROANILINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 138.124 _chem_comp.one_letter_code X _chem_comp.three_letter_code NIT _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 1PIP _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NIT N1 N1 N 0 1 N N N Y Y N 55.910 44.351 19.845 3.547 -0.000 0.001 N1 NIT 1 NIT C1 C1 C 0 1 Y N N N N N 57.190 44.422 19.476 2.150 -0.000 0.001 C1 NIT 2 NIT C2 C2 C 0 1 Y N N N N N 57.695 45.498 18.731 1.454 1.202 -0.000 C2 NIT 3 NIT C3 C3 C 0 1 Y N N N N N 59.043 45.579 18.350 0.073 1.199 -0.000 C3 NIT 4 NIT C4 C4 C 0 1 Y N N N N N 59.979 44.575 18.651 -0.617 0.000 0.001 C4 NIT 5 NIT N4 N4 N 1 1 N N N N N N 61.259 44.669 18.296 -2.097 -0.000 0.000 N4 NIT 6 NIT ON1 ON1 O -1 1 N N N N N N 61.671 45.754 17.641 -2.706 1.055 -0.001 ON1 NIT 7 NIT ON2 ON2 O 0 1 N N N N N N 62.092 43.678 18.607 -2.706 -1.055 0.001 ON2 NIT 8 NIT C5 C5 C 0 1 Y N N N N N 59.468 43.458 19.334 0.073 -1.199 0.002 C5 NIT 9 NIT C6 C6 C 0 1 Y N N N N N 58.120 43.390 19.723 1.454 -1.202 -0.004 C6 NIT 10 NIT HN11 HN11 H 0 0 N N N Y Y N 55.759 43.510 20.365 4.032 0.840 0.000 HN11 NIT 11 NIT HN12 HN12 H 0 0 N Y N Y Y N 55.683 45.141 20.415 4.032 -0.840 0.006 HN12 NIT 12 NIT H2 H2 H 0 1 N N N N N N 57.023 46.292 18.441 1.992 2.138 -0.001 H2 NIT 13 NIT H3 H3 H 0 1 N N N N N N 59.375 46.449 17.803 -0.469 2.133 -0.001 H3 NIT 14 NIT H5 H5 H 0 1 N N N N N N 60.126 42.634 19.565 -0.469 -2.133 0.003 H5 NIT 15 NIT H6 H6 H 0 1 N N N N N N 57.778 42.504 20.237 1.992 -2.138 -0.008 H6 NIT 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 NIT N1 C1 SING N N 1 NIT N1 HN11 SING N N 2 NIT N1 HN12 SING N N 3 NIT C1 C2 DOUB Y N 4 NIT C1 C6 SING Y N 5 NIT C2 C3 SING Y N 6 NIT C2 H2 SING N N 7 NIT C3 C4 DOUB Y N 8 NIT C3 H3 SING N N 9 NIT C4 N4 SING N N 10 NIT C4 C5 SING Y N 11 NIT N4 ON1 SING N N 12 NIT N4 ON2 DOUB N N 13 NIT C5 C6 DOUB Y N 14 NIT C5 H5 SING N N 15 NIT C6 H6 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 NIT SMILES ACDLabs 12.01 "O=[N+]([O-])c1ccc(N)cc1" NIT SMILES_CANONICAL CACTVS 3.370 "Nc1ccc(cc1)[N+]([O-])=O" NIT SMILES CACTVS 3.370 "Nc1ccc(cc1)[N+]([O-])=O" NIT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1N)[N+](=O)[O-]" NIT SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1N)[N+](=O)[O-]" NIT InChI InChI 1.03 "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" NIT InChIKey InChI 1.03 TYMLOMAKGOJONV-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 NIT "SYSTEMATIC NAME" ACDLabs 12.01 4-nitroaniline NIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 4-nitroaniline # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NIT "Create component" 1999-07-08 RCSB NIT "Modify descriptor" 2011-06-04 RCSB NIT "Modify synonyms" 2021-03-01 PDBE NIT "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NIT _pdbx_chem_comp_synonyms.name PARANITROANILINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #