data_JBE # _chem_comp.id JBE _chem_comp.name 3-nitropyridin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-13 _chem_comp.pdbx_modified_date 2020-02-21 _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 139.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JBE _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 6QOM _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 JBE O01 O1 O 0 1 N N N -20.302 15.099 -12.813 2.178 0.545 -0.603 O01 JBE 1 JBE N02 N1 N 1 1 N N N -19.429 16.148 -12.720 1.545 -0.327 -0.033 N02 JBE 2 JBE O03 O2 O -1 1 N N N -18.222 15.945 -12.685 2.130 -1.230 0.538 O03 JBE 3 JBE C04 C1 C 0 1 Y N N -19.907 17.482 -12.656 0.191 -0.288 -0.030 C04 JBE 4 JBE C05 C2 C 0 1 Y N N -21.265 17.762 -12.653 -0.544 -1.454 -0.143 C05 JBE 5 JBE C06 C3 C 0 1 Y N N -21.678 19.088 -12.588 -1.930 -1.367 -0.135 C06 JBE 6 JBE C07 C4 C 0 1 Y N N -20.726 20.095 -12.524 -2.529 -0.130 -0.016 C07 JBE 7 JBE N08 N2 N 0 1 Y N N -19.415 19.794 -12.526 -1.803 0.967 0.090 N08 JBE 8 JBE C09 C5 C 0 1 Y N N -18.988 18.522 -12.591 -0.479 0.925 0.093 C09 JBE 9 JBE N10 N3 N 0 1 N N N -17.595 18.224 -12.595 0.247 2.104 0.213 N10 JBE 10 JBE H1 H1 H 0 1 N N N -21.990 16.963 -12.700 -0.051 -2.411 -0.235 H1 JBE 11 JBE H2 H2 H 0 1 N N N -22.730 19.332 -12.587 -2.533 -2.259 -0.222 H2 JBE 12 JBE H3 H3 H 0 1 N N N -21.039 21.127 -12.472 -3.607 -0.058 -0.010 H3 JBE 13 JBE H4 H4 H 0 1 N N N -17.072 19.075 -12.545 1.208 2.072 0.334 H4 JBE 14 JBE H5 H5 H 0 1 N N N -17.375 17.650 -11.806 -0.209 2.960 0.176 H5 JBE 15 # # 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 JBE O01 N02 DOUB N N 1 JBE N02 O03 SING N N 2 JBE N02 C04 SING N N 3 JBE C04 C05 DOUB Y N 4 JBE C04 C09 SING Y N 5 JBE C05 C06 SING Y N 6 JBE N10 C09 SING N N 7 JBE C09 N08 DOUB Y N 8 JBE C06 C07 DOUB Y N 9 JBE N08 C07 SING Y N 10 JBE C05 H1 SING N N 11 JBE C06 H2 SING N N 12 JBE C07 H3 SING N N 13 JBE N10 H4 SING N N 14 JBE N10 H5 SING N N 15 # # 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 JBE InChI InChI 1.03 "InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)" JBE InChIKey InChI 1.03 BPYHGTCRXDWOIQ-UHFFFAOYSA-N JBE SMILES_CANONICAL CACTVS 3.385 "Nc1ncccc1[N+]([O-])=O" JBE SMILES CACTVS 3.385 "Nc1ncccc1[N+]([O-])=O" JBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)N)[N+](=O)[O-]" JBE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)N)[N+](=O)[O-]" # _pdbx_chem_comp_identifier.comp_id JBE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier 3-nitropyridin-2-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JBE "Create component" 2019-02-13 RCSB JBE "Initial release" 2020-02-26 RCSB ##