data_A1II2
# 
_chem_comp.id                                    A1II2 
_chem_comp.name                                  "4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-27 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        292.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1II2 
_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        9G96 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1II2 N1  N1  N  0 1 N N N N N N -5.920  -12.491 12.412 1.234  -0.897 0.588  N1  A1II2 1  
A1II2 C2  C1  C  0 1 Y N N N N N -5.117  -12.829 9.392  3.860  0.985  0.947  C2  A1II2 2  
A1II2 C4  C2  C  0 1 N N N N N N -6.039  -13.712 11.554 2.460  -1.043 1.384  C4  A1II2 3  
A1II2 C5  C3  C  0 1 N N N N N N -7.077  -12.312 13.346 0.100  -1.565 1.242  C5  A1II2 4  
A1II2 C6  C4  C  0 1 Y N N N N N -8.329  -11.906 12.619 -1.137 -1.395 0.399  C6  A1II2 5  
A1II2 N   N2  N  0 1 N N N N N N -2.161  -13.706 7.387  6.753  1.571  -1.243 N   A1II2 6  
A1II2 N2  N3  N  0 1 Y N N N N N -9.717  -10.183 11.661 -2.535 -2.182 -1.316 N2  A1II2 7  
A1II2 C7  C5  C  0 1 Y N N N N N -8.626  -10.585 12.323 -1.454 -2.324 -0.574 C7  A1II2 8  
A1II2 C8  C6  C  0 1 Y N N N N N -10.580 -11.119 11.258 -3.352 -1.158 -1.163 C8  A1II2 9  
A1II2 C   C7  C  0 1 Y N N N N N -3.108  -13.721 8.388  5.695  0.928  -0.596 C   A1II2 10 
A1II2 C1  C8  C  0 1 Y N N N N N -4.177  -12.822 8.375  4.906  1.624  0.310  C1  A1II2 11 
A1II2 C10 C9  C  0 1 Y N N N N N -9.240  -12.863 12.191 -1.975 -0.308 0.594  C10 A1II2 12 
A1II2 C11 C10 C  0 1 Y N N N N N -3.963  -14.621 10.462 4.379  -1.042 -0.223 C11 A1II2 13 
A1II2 C12 C11 C  0 1 Y N N N N N -3.016  -14.624 9.451  5.429  -0.410 -0.859 C12 A1II2 14 
A1II2 C3  C12 C  0 1 Y N N N N N -5.022  -13.725 10.445 3.599  -0.347 0.683  C3  A1II2 15 
A1II2 C9  C13 C  0 1 Y N N N N N -10.365 -12.458 11.509 -3.103 -0.192 -0.206 C9  A1II2 16 
A1II2 BR  BR1 BR 0 0 N N N N N N -11.602 -13.759 10.894 -4.280 1.273  0.005  BR  A1II2 17 
A1II2 H1  H1  H  0 1 N N N N N N -5.082  -12.563 12.954 1.029  0.075  0.414  H1  A1II2 18 
A1II2 H3  H3  H  0 1 N N N N N N -5.936  -12.126 9.364  3.250  1.525  1.656  H3  A1II2 19 
A1II2 H4  H4  H  0 1 N N N N N N -7.046  -13.738 11.112 2.311  -0.596 2.367  H4  A1II2 20 
A1II2 H5  H5  H  0 1 N N N N N N -5.891  -14.603 12.182 2.696  -2.101 1.498  H5  A1II2 21 
A1II2 H6  H6  H  0 1 N N N N N N -7.262  -13.262 13.869 0.319  -2.626 1.356  H6  A1II2 22 
A1II2 H7  H7  H  0 1 N N N N N N -6.824  -11.533 14.080 -0.065 -1.121 2.224  H7  A1II2 23 
A1II2 H8  H8  H  0 1 N N N N N N -1.478  -14.415 7.563  7.303  1.084  -1.876 H8  A1II2 24 
A1II2 H9  H9  H  0 1 N N N N N N -2.603  -13.881 6.507  6.937  2.505  -1.058 H9  A1II2 25 
A1II2 H10 H10 H  0 1 N N N N N N -7.929  -9.828  12.649 -0.808 -3.176 -0.729 H10 A1II2 26 
A1II2 H11 H11 H  0 1 N N N N N N -11.469 -10.820 10.722 -4.228 -1.076 -1.790 H11 A1II2 27 
A1II2 H12 H12 H  0 1 N N N N N N -4.271  -12.115 7.564  5.110  2.664  0.517  H12 A1II2 28 
A1II2 H13 H13 H  0 1 N N N N N N -9.068  -13.910 12.391 -1.755 0.431  1.350  H13 A1II2 29 
A1II2 H14 H14 H  0 1 N N N N N N -3.876  -15.326 11.275 4.171  -2.082 -0.427 H14 A1II2 30 
A1II2 H15 H15 H  0 1 N N N N N N -2.200  -15.330 9.484  6.041  -0.955 -1.564 H15 A1II2 31 
# 
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 
A1II2 N   C   SING N N 1  
A1II2 C1  C   DOUB Y N 2  
A1II2 C1  C2  SING Y N 3  
A1II2 C   C12 SING Y N 4  
A1II2 C2  C3  DOUB Y N 5  
A1II2 C12 C11 DOUB Y N 6  
A1II2 C3  C11 SING Y N 7  
A1II2 C3  C4  SING N N 8  
A1II2 BR  C9  SING N N 9  
A1II2 C8  C9  DOUB Y N 10 
A1II2 C8  N2  SING Y N 11 
A1II2 C9  C10 SING Y N 12 
A1II2 C4  N1  SING N N 13 
A1II2 N2  C7  DOUB Y N 14 
A1II2 C10 C6  DOUB Y N 15 
A1II2 C7  C6  SING Y N 16 
A1II2 N1  C5  SING N N 17 
A1II2 C6  C5  SING N N 18 
A1II2 N1  H1  SING N N 19 
A1II2 C2  H3  SING N N 20 
A1II2 C4  H4  SING N N 21 
A1II2 C4  H5  SING N N 22 
A1II2 C5  H6  SING N N 23 
A1II2 C5  H7  SING N N 24 
A1II2 N   H8  SING N N 25 
A1II2 N   H9  SING N N 26 
A1II2 C7  H10 SING N N 27 
A1II2 C8  H11 SING N N 28 
A1II2 C1  H12 SING N N 29 
A1II2 C10 H13 SING N N 30 
A1II2 C11 H14 SING N N 31 
A1II2 C12 H15 SING N N 32 
# 
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 
A1II2 InChI            InChI                1.06  "InChI=1S/C13H14BrN3/c14-12-5-11(8-17-9-12)7-16-6-10-1-3-13(15)4-2-10/h1-5,8-9,16H,6-7,15H2" 
A1II2 InChIKey         InChI                1.06  XYXFWJIPNFLQRI-UHFFFAOYSA-N                                                                  
A1II2 SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(CNCc2cncc(Br)c2)cc1"                                                                 
A1II2 SMILES           CACTVS               3.385 "Nc1ccc(CNCc2cncc(Br)c2)cc1"                                                                 
A1II2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNCc2cc(cnc2)Br)N"                                                                 
A1II2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNCc2cc(cnc2)Br)N"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1II2 
_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        "4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1II2 "Create component" 2024-07-27 PDBE 
A1II2 "Initial release"  2024-11-06 RCSB 
# 
