data_A1B9O
# 
_chem_comp.id                                    A1B9O 
_chem_comp.name                                  "N-[3-(aminomethyl)phenyl]-2-(propan-2-yl)-1H-1,3-benzimidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        308.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9O 
_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        7I9O 
_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 
A1B9O N1  N1  N 0 1 N N N N N N -9.012  4.959 -13.750 1.586  0.778  -0.272 N1  A1B9O 1  
A1B9O N3  N2  N 0 1 Y N N N N N -6.865  5.647 -19.258 -4.346 0.582  0.058  N3  A1B9O 2  
A1B9O C4  C1  C 0 1 Y N N N N N -7.564  5.528 -17.157 -2.125 0.555  -0.066 C4  A1B9O 3  
A1B9O C5  C2  C 0 1 Y N N N N N -8.450  5.257 -16.101 -0.831 1.114  -0.135 C5  A1B9O 4  
A1B9O C6  C3  C 0 1 N N N N N N -8.121  5.460 -14.647 0.353  0.239  -0.206 C6  A1B9O 5  
A1B9O C7  C4  C 0 1 Y N N N N N -8.956  5.050 -12.332 2.713  -0.049 -0.248 C7  A1B9O 6  
A1B9O C8  C5  C 0 1 Y N N N N N -8.548  6.232 -11.724 2.675  -1.296 -0.860 C8  A1B9O 7  
A1B9O C10 C6  C 0 1 Y N N N N N -8.906  5.242 -9.564  4.944  -1.686 -0.200 C10 A1B9O 8  
A1B9O C13 C7  C 0 1 Y N N N N N -9.342  3.972 -11.542 3.875  0.376  0.383  C13 A1B9O 9  
A1B9O C15 C8  C 0 1 Y N N N N N -10.077 4.524 -17.765 -1.792 3.320  -0.070 C15 A1B9O 10 
A1B9O C17 C9  C 0 1 Y N N N N N -7.946  5.276 -18.476 -3.240 1.408  0.001  C17 A1B9O 11 
A1B9O O   O1  O 0 1 N N N N N N -7.099  6.055 -14.311 0.217  -0.970 -0.206 O   A1B9O 12 
A1B9O C11 C10 C 0 1 Y N N N N N -9.337  4.064 -10.152 4.987  -0.444 0.405  C11 A1B9O 13 
A1B9O C12 C11 C 0 1 N N N N N N -9.871  2.950 -9.309  6.246  0.015  1.095  C12 A1B9O 14 
A1B9O N2  N3  N 0 1 N N N N N N -8.771  2.375 -8.546  7.099  0.726  0.134  N2  A1B9O 15 
A1B9O C9  C12 C 0 1 Y N N N N N -8.521  6.320 -10.342 3.790  -2.110 -0.834 C9  A1B9O 16 
A1B9O C14 C13 C 0 1 Y N N N N N -9.707  4.756 -16.444 -0.682 2.499  -0.136 C14 A1B9O 17 
A1B9O C16 C14 C 0 1 Y N N N N N -9.197  4.772 -18.806 -3.063 2.784  -0.002 C16 A1B9O 18 
A1B9O N   N4  N 0 1 Y N N N N N -6.273  6.050 -17.146 -2.591 -0.709 -0.037 N   A1B9O 19 
A1B9O C3  C15 C 0 1 Y N N N N N -5.907  6.094 -18.410 -3.892 -0.698 0.032  C3  A1B9O 20 
A1B9O C1  C16 C 0 1 N N N N N N -4.538  6.564 -18.815 -4.764 -1.926 0.084  C1  A1B9O 21 
A1B9O C2  C17 C 0 1 N N N N N N -4.515  7.135 -20.215 -5.085 -2.263 1.542  C2  A1B9O 22 
A1B9O C   C18 C 0 1 N N N N N N -3.499  5.476 -18.626 -6.065 -1.659 -0.676 C   A1B9O 23 
A1B9O H8  H1  H 0 1 N N N N N N -9.797  4.470 -14.131 1.692  1.740  -0.340 H8  A1B9O 24 
A1B9O H   H2  H 0 1 N N N N N N -6.803  5.595 -20.255 -5.273 0.863  0.112  H   A1B9O 25 
A1B9O H9  H3  H 0 1 N N N N N N -8.253  7.078 -12.327 1.774  -1.628 -1.355 H9  A1B9O 26 
A1B9O H11 H4  H 0 1 N N N N N N -8.870  5.320 -8.487  5.814  -2.325 -0.182 H11 A1B9O 27 
A1B9O H16 H5  H 0 1 N N N N N N -9.650  3.050 -12.013 3.909  1.346  0.856  H16 A1B9O 28 
A1B9O H18 H6  H 0 1 N N N N N N -11.065 4.145 -17.982 -1.664 4.393  -0.071 H18 A1B9O 29 
A1B9O H13 H7  H 0 1 N N N N N N -10.635 3.340 -8.621  5.988  0.683  1.916  H13 A1B9O 30 
A1B9O H12 H8  H 0 1 N N N N N N -10.318 2.179 -9.954  6.781  -0.851 1.486  H12 A1B9O 31 
A1B9O H20 H9  H 0 1 N N N N N N -9.114  1.628 -7.977  7.951  1.043  0.572  H20 A1B9O 32 
A1B9O H15 H10 H 0 1 N N N N N N -8.077  2.024 -9.175  7.300  0.148  -0.669 H15 A1B9O 33 
A1B9O H10 H12 H 0 1 N N N N N N -8.198  7.235 -9.869  3.761  -3.079 -1.310 H10 A1B9O 34 
A1B9O H17 H13 H 0 1 N N N N N N -10.416 4.541 -15.658 0.305  2.933  -0.188 H17 A1B9O 35 
A1B9O H19 H14 H 0 1 N N N N N N -9.473  4.581 -19.833 -3.921 3.437  0.049  H19 A1B9O 36 
A1B9O H4  H16 H 0 1 N N N N N N -4.267  7.383 -18.133 -4.240 -2.764 -0.376 H4  A1B9O 37 
A1B9O H6  H17 H 0 1 N N N N N N -5.283  7.918 -20.305 -5.609 -1.425 2.001  H6  A1B9O 38 
A1B9O H5  H18 H 0 1 N N N N N N -3.524  7.568 -20.418 -5.716 -3.151 1.579  H5  A1B9O 39 
A1B9O H7  H19 H 0 1 N N N N N N -4.721  6.334 -20.941 -4.158 -2.453 2.083  H7  A1B9O 40 
A1B9O H3  H20 H 0 1 N N N N N N -3.553  5.092 -17.597 -5.837 -1.419 -1.714 H3  A1B9O 41 
A1B9O H1  H21 H 0 1 N N N N N N -3.693  4.657 -19.334 -6.696 -2.547 -0.638 H1  A1B9O 42 
A1B9O H2  H22 H 0 1 N N N N N N -2.497  5.890 -18.811 -6.589 -0.821 -0.216 H2  A1B9O 43 
# 
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 
A1B9O C   C1  SING N N 1  
A1B9O C2  C1  SING N N 2  
A1B9O C1  C3  SING N N 3  
A1B9O C3  N   DOUB Y N 4  
A1B9O N   C4  SING Y N 5  
A1B9O C4  C5  DOUB Y N 6  
A1B9O C5  C6  SING N N 7  
A1B9O C6  O   DOUB N N 8  
A1B9O N1  C6  SING N N 9  
A1B9O C7  N1  SING N N 10 
A1B9O C7  C8  SING Y N 11 
A1B9O C8  C9  DOUB Y N 12 
A1B9O C9  C10 SING Y N 13 
A1B9O C10 C11 DOUB Y N 14 
A1B9O C12 C11 SING N N 15 
A1B9O N2  C12 SING N N 16 
A1B9O C11 C13 SING Y N 17 
A1B9O C13 C7  DOUB Y N 18 
A1B9O C14 C5  SING Y N 19 
A1B9O C15 C14 DOUB Y N 20 
A1B9O C16 C15 SING Y N 21 
A1B9O C17 C16 DOUB Y N 22 
A1B9O C4  C17 SING Y N 23 
A1B9O N3  C17 SING Y N 24 
A1B9O C3  N3  SING Y N 25 
A1B9O N1  H8  SING N N 26 
A1B9O N3  H   SING N N 27 
A1B9O C8  H9  SING N N 28 
A1B9O C10 H11 SING N N 29 
A1B9O C13 H16 SING N N 30 
A1B9O C15 H18 SING N N 31 
A1B9O C12 H13 SING N N 32 
A1B9O C12 H12 SING N N 33 
A1B9O N2  H20 SING N N 34 
A1B9O N2  H15 SING N N 35 
A1B9O C9  H10 SING N N 36 
A1B9O C14 H17 SING N N 37 
A1B9O C16 H19 SING N N 38 
A1B9O C1  H4  SING N N 39 
A1B9O C2  H6  SING N N 40 
A1B9O C2  H5  SING N N 41 
A1B9O C2  H7  SING N N 42 
A1B9O C   H3  SING N N 43 
A1B9O C   H1  SING N N 44 
A1B9O C   H2  SING N N 45 
# 
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 
A1B9O SMILES           ACDLabs              14.52   "NCc1cc(ccc1)NC(=O)c1cccc2[NH]c(nc12)C(C)C"                                                                                          
A1B9O InChI            InChI                1.06    "InChI=1S/C18H20N4O/c1-11(2)17-21-15-8-4-7-14(16(15)22-17)18(23)20-13-6-3-5-12(9-13)10-19/h3-9,11H,10,19H2,1-2H3,(H,20,23)(H,21,22)" 
A1B9O InChIKey         InChI                1.06    YESKCYOWTDUTOG-UHFFFAOYSA-N                                                                                                          
A1B9O SMILES_CANONICAL CACTVS               3.385   "CC(C)c1[nH]c2cccc(C(=O)Nc3cccc(CN)c3)c2n1"                                                                                          
A1B9O SMILES           CACTVS               3.385   "CC(C)c1[nH]c2cccc(C(=O)Nc3cccc(CN)c3)c2n1"                                                                                          
A1B9O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1[nH]c2cccc(c2n1)C(=O)Nc3cccc(c3)CN"                                                                                          
A1B9O SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1[nH]c2cccc(c2n1)C(=O)Nc3cccc(c3)CN"                                                                                          
# 
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 
A1B9O "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-(aminomethyl)phenyl]-2-(propan-2-yl)-1H-1,3-benzimidazole-4-carboxamide" 
A1B9O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[3-(aminomethyl)phenyl]-2-propan-2-yl-1~{H}-benzimidazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B9O "Create component" 2025-04-11 RCSB 
A1B9O "Initial release"  2025-04-23 RCSB 
# 
