data_A1BGU
# 
_chem_comp.id                                    A1BGU 
_chem_comp.name                                  "N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        298.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGU 
_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        7HPE 
_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 
A1BGU N1  N1  N 0 1 N N N N N N -4.983  5.489 -20.333 5.426  0.380  0.074  N1  A1BGU 1  
A1BGU N3  N2  N 0 1 N N N N N N -8.870  3.864 -13.283 -2.915 0.570  -0.031 N3  A1BGU 2  
A1BGU C4  C1  C 0 1 Y N N N N N -5.767  5.241 -19.263 4.055  0.506  0.050  C4  A1BGU 3  
A1BGU C5  C2  C 0 1 Y N N N N N -7.466  4.753 -18.056 2.070  1.406  -0.041 C5  A1BGU 4  
A1BGU C6  C3  C 0 1 Y N N N N N -8.701  4.348 -17.553 0.949  2.241  -0.115 C6  A1BGU 5  
A1BGU C7  C4  C 0 1 Y N N N N N -8.868  4.319 -16.189 -0.304 1.706  -0.088 C7  A1BGU 6  
A1BGU C8  C5  C 0 1 Y N N N N N -7.861  4.752 -15.314 -0.483 0.320  0.014  C8  A1BGU 7  
A1BGU C10 C6  C 0 1 Y N N N N N -9.040  3.618 -11.908 -4.214 0.030  -0.004 C10 A1BGU 8  
A1BGU C13 C7  C 0 1 Y N N N N N -8.632  4.397 -10.832 -5.374 0.732  -0.074 C13 A1BGU 9  
A1BGU C15 C8  C 0 1 Y N N N N N -6.449  5.143 -17.180 1.897  0.012  0.062  C15 A1BGU 10 
A1BGU C1  C9  C 0 1 N N N N N N -2.830  4.415 -19.848 6.152  -1.565 -1.219 C1  A1BGU 11 
A1BGU C2  C10 C 0 1 N N N N N N -3.530  5.702 -20.251 6.038  -0.947 0.176  C2  A1BGU 12 
A1BGU C3  C11 C 0 1 N N N N N N -3.012  6.232 -21.575 7.432  -0.821 0.793  C3  A1BGU 13 
A1BGU N2  N3  N 0 1 Y N N N N N -7.018  4.837 -19.374 3.405  1.641  -0.045 N2  A1BGU 14 
A1BGU C9  C12 C 0 1 N N N N N N -8.021  4.781 -13.826 -1.844 -0.246 0.041  C9  A1BGU 15 
A1BGU O1  O1  O 0 1 N N N N N N -7.355  5.550 -13.149 -2.001 -1.449 0.129  O1  A1BGU 16 
A1BGU C11 C13 C 0 1 Y N N N N N -9.713  2.533 -11.328 -4.541 -1.331 0.093  C11 A1BGU 17 
A1BGU N4  N4  N 0 1 Y N N N N N -9.693  2.580 -10.004 -5.845 -1.442 0.088  N4  A1BGU 18 
A1BGU N5  N5  N 0 1 Y N N N N N -9.028  3.742 -9.713  -6.397 -0.159 -0.016 N5  A1BGU 19 
A1BGU C12 C14 C 0 1 N N N N N N -8.841  4.135 -8.320  -7.825 0.164  -0.056 C12 A1BGU 20 
A1BGU C14 C15 C 0 1 Y N N N N N -6.633  5.144 -15.812 0.625  -0.526 0.088  C14 A1BGU 21 
A1BGU N6  N6  N 0 1 Y N N N N N -5.382  5.495 -17.984 3.171  -0.531 0.115  N6  A1BGU 22 
A1BGU H8  H1  H 0 1 N N N N N N -5.355  6.314 -20.757 5.987  1.169  0.019  H8  A1BGU 23 
A1BGU H11 H2  H 0 1 N N N N N N -9.420  3.319 -13.916 -2.790 1.529  -0.101 H11 A1BGU 24 
A1BGU H9  H3  H 0 1 N N N N N N -9.505  4.065 -18.217 1.077  3.310  -0.192 H9  A1BGU 25 
A1BGU H10 H4  H 0 1 N N N N N N -9.799  3.953 -15.781 -1.165 2.355  -0.145 H10 A1BGU 26 
A1BGU H16 H5  H 0 1 N N N N N N -8.104  5.338 -10.878 -5.466 1.805  -0.160 H16 A1BGU 27 
A1BGU H2  H6  H 0 1 N N N N N N -3.232  4.064 -18.886 5.159  -1.655 -1.659 H2  A1BGU 28 
A1BGU H3  H7  H 0 1 N N N N N N -3.000  3.648 -20.618 6.772  -0.927 -1.849 H3  A1BGU 29 
A1BGU H1  H8  H 0 1 N N N N N N -1.750  4.601 -19.748 6.607  -2.553 -1.143 H1  A1BGU 30 
A1BGU H4  H9  H 0 1 N N N N N N -3.327  6.457 -19.478 5.418  -1.585 0.806  H4  A1BGU 31 
A1BGU H7  H10 H 0 1 N N N N N N -3.542  7.161 -21.831 8.051  -0.183 0.163  H7  A1BGU 32 
A1BGU H5  H11 H 0 1 N N N N N N -1.934  6.436 -21.492 7.350  -0.380 1.787  H5  A1BGU 33 
A1BGU H6  H12 H 0 1 N N N N N N -3.184  5.483 -22.362 7.887  -1.808 0.869  H6  A1BGU 34 
A1BGU H12 H14 H 0 1 N N N N N N -10.193 1.749 -11.895 -3.837 -2.147 0.161  H12 A1BGU 35 
A1BGU H14 H15 H 0 1 N N N N N N -9.297  3.381 -7.661  -8.190 0.323  0.959  H14 A1BGU 36 
A1BGU H15 H16 H 0 1 N N N N N N -7.766  4.210 -8.102  -7.977 1.070  -0.642 H15 A1BGU 37 
A1BGU H13 H17 H 0 1 N N N N N N -9.319  5.110 -8.147  -8.372 -0.660 -0.513 H13 A1BGU 38 
A1BGU H17 H18 H 0 1 N N N N N N -5.837  5.444 -15.147 0.489  -1.594 0.166  H17 A1BGU 39 
A1BGU H18 H19 H 0 1 N N N N N N -4.502  5.863 -17.685 3.393  -1.473 0.184  H18 A1BGU 40 
# 
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 
A1BGU C1  C2  SING N N 1  
A1BGU C2  C3  SING N N 2  
A1BGU C2  N1  SING N N 3  
A1BGU N1  C4  SING N N 4  
A1BGU C4  N2  DOUB Y N 5  
A1BGU N2  C5  SING Y N 6  
A1BGU C5  C6  DOUB Y N 7  
A1BGU C6  C7  SING Y N 8  
A1BGU C7  C8  DOUB Y N 9  
A1BGU C8  C9  SING N N 10 
A1BGU C9  O1  DOUB N N 11 
A1BGU C9  N3  SING N N 12 
A1BGU N3  C10 SING N N 13 
A1BGU C10 C11 SING Y N 14 
A1BGU C11 N4  DOUB Y N 15 
A1BGU N4  N5  SING Y N 16 
A1BGU N5  C12 SING N N 17 
A1BGU N5  C13 SING Y N 18 
A1BGU C8  C14 SING Y N 19 
A1BGU C14 C15 DOUB Y N 20 
A1BGU C15 N6  SING Y N 21 
A1BGU C4  N6  SING Y N 22 
A1BGU C5  C15 SING Y N 23 
A1BGU C10 C13 DOUB Y N 24 
A1BGU N1  H8  SING N N 25 
A1BGU N3  H11 SING N N 26 
A1BGU C6  H9  SING N N 27 
A1BGU C7  H10 SING N N 28 
A1BGU C13 H16 SING N N 29 
A1BGU C1  H2  SING N N 30 
A1BGU C1  H3  SING N N 31 
A1BGU C1  H1  SING N N 32 
A1BGU C2  H4  SING N N 33 
A1BGU C3  H7  SING N N 34 
A1BGU C3  H5  SING N N 35 
A1BGU C3  H6  SING N N 36 
A1BGU C11 H12 SING N N 37 
A1BGU C12 H14 SING N N 38 
A1BGU C12 H15 SING N N 39 
A1BGU C12 H13 SING N N 40 
A1BGU C14 H17 SING N N 41 
A1BGU N6  H18 SING N N 42 
# 
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 
A1BGU SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccc2nc(NC(C)C)[NH]c2c1"                                                                                 
A1BGU InChI            InChI                1.06    "InChI=1S/C15H18N6O/c1-9(2)17-15-19-12-5-4-10(6-13(12)20-15)14(22)18-11-7-16-21(3)8-11/h4-9H,1-3H3,(H,18,22)(H2,17,19,20)" 
A1BGU InChIKey         InChI                1.06    UAGMAIDGXYXCSZ-UHFFFAOYSA-N                                                                                                
A1BGU SMILES_CANONICAL CACTVS               3.385   "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(C)c3"                                                                                 
A1BGU SMILES           CACTVS               3.385   "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(C)c3"                                                                                 
A1BGU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(c3)C"                                                                                 
A1BGU SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(c3)C"                                                                                 
# 
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 
A1BGU "SYSTEMATIC NAME" ACDLabs              14.52   "N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide" 
A1BGU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(1-methylpyrazol-4-yl)-2-(propan-2-ylamino)-3~{H}-benzimidazole-5-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 
A1BGU "Create component" 2024-11-11 RCSB 
A1BGU "Initial release"  2025-02-26 RCSB 
# 
