data_A1B0N
# 
_chem_comp.id                                    A1B0N 
_chem_comp.name                                  "2-(1H-pyrrol-1-yl)pyridin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-13 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        159.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B0N 
_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        7I2I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1B0N N1 N1 N 0 1 Y N N N N N -15.443 -45.978 -19.298 0.999  1.396  0.212  N1 A1B0N 1  
A1B0N C4 C1 C 0 1 Y N N N N N -15.941 -45.542 -20.463 0.377  0.244  0.036  C4 A1B0N 2  
A1B0N C5 C2 C 0 1 Y N N N N N -17.032 -47.751 -20.763 -1.842 1.100  -0.595 C5 A1B0N 3  
A1B0N C6 C3 C 0 1 Y N N N N N -18.117 -48.225 -21.436 -3.119 0.729  -0.371 C6 A1B0N 4  
A1B0N C7 C4 C 0 1 Y N N N N N -18.692 -47.144 -22.139 -3.089 -0.434 0.425  C7 A1B0N 5  
A1B0N C8 C5 C 0 1 Y N N N N N -17.945 -46.034 -21.875 -1.795 -0.730 0.660  C8 A1B0N 6  
A1B0N N  N2 N 0 1 N N N N N N -16.094 -43.858 -22.221 0.444  -2.153 -0.332 N  A1B0N 7  
A1B0N C  C6 C 0 1 Y N N N N N -15.455 -44.392 -21.128 1.103  -0.934 -0.145 C  A1B0N 8  
A1B0N C1 C7 C 0 1 Y N N N N N -14.367 -43.743 -20.548 2.492  -0.877 -0.137 C1 A1B0N 9  
A1B0N C2 C8 C 0 1 Y N N N N N -13.837 -44.198 -19.358 3.101  0.355  0.051  C2 A1B0N 10 
A1B0N C3 C9 C 0 1 Y N N N N N -14.410 -45.303 -18.768 2.316  1.479  0.224  C3 A1B0N 11 
A1B0N N2 N3 N 0 1 Y N N N N N -16.920 -46.400 -21.025 -1.022 0.205  0.031  N2 A1B0N 12 
A1B0N H5 H1 H 0 1 N N N N N N -16.373 -48.331 -20.134 -1.523 1.955  -1.173 H5 A1B0N 13 
A1B0N H6 H2 H 0 1 N N N N N N -18.473 -49.244 -21.433 -4.003 1.230  -0.736 H6 A1B0N 14 
A1B0N H7 H3 H 0 1 N N N N N N -19.566 -47.188 -22.772 -3.946 -0.985 0.783  H7 A1B0N 15 
A1B0N H8 H4 H 0 1 N N N N N N -18.124 -45.042 -22.263 -1.431 -1.565 1.241  H8 A1B0N 16 
A1B0N H  H5 H 0 1 N N N N N N -16.845 -44.459 -22.495 -0.518 -2.171 -0.454 H  A1B0N 17 
A1B0N H1 H6 H 0 1 N N N N N N -16.457 -42.956 -21.987 0.949  -2.982 -0.340 H1 A1B0N 18 
A1B0N H2 H7 H 0 1 N N N N N N -13.936 -42.879 -21.032 3.083  -1.770 -0.274 H2 A1B0N 19 
A1B0N H3 H8 H 0 1 N N N N N N -12.994 -43.700 -18.901 4.178  0.435  0.063  H3 A1B0N 20 
A1B0N H4 H9 H 0 1 N N N N N N -14.006 -45.646 -17.827 2.788  2.439  0.370  H4 A1B0N 21 
# 
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 
A1B0N C  N  SING N N 1  
A1B0N C  C1 DOUB Y N 2  
A1B0N C1 C2 SING Y N 3  
A1B0N C2 C3 DOUB Y N 4  
A1B0N C3 N1 SING Y N 5  
A1B0N N1 C4 DOUB Y N 6  
A1B0N C4 C  SING Y N 7  
A1B0N N2 C4 SING N N 8  
A1B0N N2 C5 SING Y N 9  
A1B0N C5 C6 DOUB Y N 10 
A1B0N C6 C7 SING Y N 11 
A1B0N C7 C8 DOUB Y N 12 
A1B0N C8 N2 SING Y N 13 
A1B0N C5 H5 SING N N 14 
A1B0N C6 H6 SING N N 15 
A1B0N C7 H7 SING N N 16 
A1B0N C8 H8 SING N N 17 
A1B0N N  H  SING N N 18 
A1B0N N  H1 SING N N 19 
A1B0N C1 H2 SING N N 20 
A1B0N C2 H3 SING N N 21 
A1B0N C3 H4 SING N N 22 
# 
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 
A1B0N SMILES           ACDLabs              14.52   Nc1cccnc1n1cccc1                                              
A1B0N InChI            InChI                1.06    "InChI=1S/C9H9N3/c10-8-4-3-5-11-9(8)12-6-1-2-7-12/h1-7H,10H2" 
A1B0N InChIKey         InChI                1.06    QCTDPVKLZRURRV-UHFFFAOYSA-N                                   
A1B0N SMILES_CANONICAL CACTVS               3.385   Nc1cccnc1n2cccc2                                              
A1B0N SMILES           CACTVS               3.385   Nc1cccnc1n2cccc2                                              
A1B0N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccn(c1)c2c(cccn2)N"                                        
A1B0N SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccn(c1)c2c(cccn2)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 
A1B0N "SYSTEMATIC NAME" ACDLabs              14.52   "2-(1H-pyrrol-1-yl)pyridin-3-amine" 
A1B0N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 2-pyrrol-1-ylpyridin-3-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 
A1B0N "Create component" 2025-03-13 RCSB 
A1B0N "Initial release"  2025-04-02 RCSB 
# 
