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  
##
