data_A1BGV
# 
_chem_comp.id                                    A1BGV 
_chem_comp.name                                  "N-(5-carbamoyl-1H-pyrrol-3-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                               "C16 H18 N6 O2" 
_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                        326.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGV 
_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        7HPD 
_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 
A1BGV N1  N1  N 0 1 N N N N N N -4.936 5.447 -20.571 6.174  0.388  -0.066 N1  A1BGV 1  
A1BGV N3  N2  N 0 1 N N N N N N -8.788 4.024 -13.408 -2.168 0.546  0.016  N3  A1BGV 2  
A1BGV C4  C1  C 0 1 Y N N N N N -5.694 5.161 -19.490 4.802  0.510  -0.047 C4  A1BGV 3  
A1BGV C5  C2  C 0 1 Y N N N N N -7.412 4.733 -18.280 2.814  1.402  0.027  C5  A1BGV 4  
A1BGV C6  C3  C 0 1 Y N N N N N -8.656 4.360 -17.772 1.689  2.233  0.092  C6  A1BGV 5  
A1BGV C7  C4  C 0 1 Y N N N N N -8.820 4.343 -16.406 0.438  1.694  0.067  C7  A1BGV 6  
A1BGV C8  C5  C 0 1 Y N N N N N -7.807 4.770 -15.533 0.264  0.306  -0.023 C8  A1BGV 7  
A1BGV C10 C6  C 0 1 Y N N N N N -8.902 4.004 -12.005 -3.465 0.001  -0.007 C10 A1BGV 8  
A1BGV C13 C7  C 0 1 N N N N N N -9.281 2.747 -8.561  -7.128 0.106  0.036  C13 A1BGV 9  
A1BGV C15 C8  C 0 1 Y N N N N N -6.580 5.155 -16.038 1.376  -0.536 -0.089 C15 A1BGV 10 
A1BGV C1  C9  C 0 1 N N N N N N -2.875 6.767 -20.244 8.186  -0.807 -0.775 C1  A1BGV 11 
A1BGV C2  C10 C 0 1 N N N N N N -3.467 5.442 -20.690 6.790  -0.937 -0.162 C2  A1BGV 12 
A1BGV C3  C11 C 0 1 N N N N N N -2.845 4.261 -19.967 6.903  -1.550 1.235  C3  A1BGV 13 
A1BGV N2  N3  N 0 1 Y N N N N N -6.958 4.794 -19.599 4.147  1.643  0.031  N2  A1BGV 14 
A1BGV C9  C12 C 0 1 N N N N N N -7.934 4.876 -14.043 -1.095 -0.266 -0.047 C9  A1BGV 15 
A1BGV O1  O1  O 0 1 N N N N N N -7.224 5.654 -13.427 -1.246 -1.470 -0.125 O1  A1BGV 16 
A1BGV C11 C13 C 0 1 Y N N N N N -8.698 5.094 -11.196 -3.777 -1.319 -0.091 C11 A1BGV 17 
A1BGV N4  N4  N 0 1 Y N N N N N -8.834 4.708 -9.912  -5.130 -1.449 -0.086 N4  A1BGV 18 
A1BGV C12 C14 C 0 1 Y N N N N N -9.090 3.364 -9.872  -5.693 -0.197 0.002  C12 A1BGV 19 
A1BGV N5  N5  N 0 1 N N N N N N -9.474 1.437 -8.530  -8.030 -0.894 -0.021 N5  A1BGV 20 
A1BGV O2  O2  O 0 1 N N N N N N -9.272 3.445 -7.539  -7.504 1.261  0.115  O2  A1BGV 21 
A1BGV C14 C15 C 0 1 Y N N N N N -9.135 2.900 -11.168 -4.666 0.721  0.058  C14 A1BGV 22 
A1BGV C16 C16 C 0 1 Y N N N N N -6.395 5.129 -17.407 2.646  0.007  -0.064 C16 A1BGV 23 
A1BGV N6  N6  N 0 1 Y N N N N N -5.316 5.436 -18.213 3.923  -0.531 -0.111 N6  A1BGV 24 
A1BGV H8  H1  H 0 1 N N N N N N -5.205 6.375 -20.827 6.731  1.181  -0.020 H8  A1BGV 25 
A1BGV H11 H2  H 0 1 N N N N N N -9.347 3.398 -13.952 -2.047 1.507  0.079  H11 A1BGV 26 
A1BGV H9  H3  H 0 1 N N N N N N -9.468 4.092 -18.432 1.813  3.304  0.161  H9  A1BGV 27 
A1BGV H10 H4  H 0 1 N N N N N N -9.754 3.991 -15.994 -0.426 2.340  0.118  H10 A1BGV 28 
A1BGV H17 H5  H 0 1 N N N N N N -5.784 5.469 -15.378 1.244  -1.606 -0.157 H17 A1BGV 29 
A1BGV H2  H6  H 0 1 N N N N N N -3.357 7.588 -20.795 8.645  -1.793 -0.847 H2  A1BGV 30 
A1BGV H1  H7  H 0 1 N N N N N N -3.045 6.900 -19.165 8.106  -0.370 -1.771 H1  A1BGV 31 
A1BGV H3  H8  H 0 1 N N N N N N -1.794 6.773 -20.448 8.801  -0.164 -0.145 H3  A1BGV 32 
A1BGV H4  H9  H 0 1 N N N N N N -3.224 5.327 -21.757 6.175  -1.579 -0.792 H4  A1BGV 33 
A1BGV H5  H10 H 0 1 N N N N N N -3.306 3.328 -20.324 5.908  -1.643 1.672  H5  A1BGV 34 
A1BGV H6  H11 H 0 1 N N N N N N -1.764 4.236 -20.168 7.361  -2.536 1.164  H6  A1BGV 35 
A1BGV H7  H12 H 0 1 N N N N N N -3.014 4.363 -18.885 7.518  -0.908 1.865  H7  A1BGV 36 
A1BGV H12 H14 H 0 1 N N N N N N -8.467 6.094 -11.532 -3.068 -2.131 -0.151 H12 A1BGV 37 
A1BGV H13 H15 H 0 1 N N N N N N -8.760 5.308 -9.115  -5.617 -2.286 -0.136 H13 A1BGV 38 
A1BGV H15 H16 H 0 1 N N N N N N -9.620 0.974 -7.656  -8.978 -0.694 0.002  H15 A1BGV 39 
A1BGV H14 H17 H 0 1 N N N N N N -9.473 0.911 -9.381  -7.729 -1.814 -0.083 H14 A1BGV 40 
A1BGV H16 H18 H 0 1 N N N N N N -9.315 1.882 -11.481 -4.768 1.794  0.134  H16 A1BGV 41 
A1BGV H18 H19 H 0 1 N N N N N N -4.430 5.791 -17.915 4.148  -1.472 -0.178 H18 A1BGV 42 
# 
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 
A1BGV C1  C2  SING N N 1  
A1BGV C2  C3  SING N N 2  
A1BGV C2  N1  SING N N 3  
A1BGV N1  C4  SING N N 4  
A1BGV C4  N2  DOUB Y N 5  
A1BGV N2  C5  SING Y N 6  
A1BGV C5  C6  DOUB Y N 7  
A1BGV C6  C7  SING Y N 8  
A1BGV C7  C8  DOUB Y N 9  
A1BGV C8  C9  SING N N 10 
A1BGV C9  O1  DOUB N N 11 
A1BGV C9  N3  SING N N 12 
A1BGV N3  C10 SING N N 13 
A1BGV C10 C11 DOUB Y N 14 
A1BGV C11 N4  SING Y N 15 
A1BGV N4  C12 SING Y N 16 
A1BGV C12 C13 SING N N 17 
A1BGV C13 N5  SING N N 18 
A1BGV C13 O2  DOUB N N 19 
A1BGV C12 C14 DOUB Y N 20 
A1BGV C8  C15 SING Y N 21 
A1BGV C15 C16 DOUB Y N 22 
A1BGV C16 N6  SING Y N 23 
A1BGV C4  N6  SING Y N 24 
A1BGV C5  C16 SING Y N 25 
A1BGV C10 C14 SING Y N 26 
A1BGV N1  H8  SING N N 27 
A1BGV N3  H11 SING N N 28 
A1BGV C6  H9  SING N N 29 
A1BGV C7  H10 SING N N 30 
A1BGV C15 H17 SING N N 31 
A1BGV C1  H2  SING N N 32 
A1BGV C1  H1  SING N N 33 
A1BGV C1  H3  SING N N 34 
A1BGV C2  H4  SING N N 35 
A1BGV C3  H5  SING N N 36 
A1BGV C3  H6  SING N N 37 
A1BGV C3  H7  SING N N 38 
A1BGV C11 H12 SING N N 39 
A1BGV N4  H13 SING N N 40 
A1BGV N5  H15 SING N N 41 
A1BGV N5  H14 SING N N 42 
A1BGV C14 H16 SING N N 43 
A1BGV N6  H18 SING N N 44 
# 
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 
A1BGV SMILES           ACDLabs              14.52   "NC(=O)c1cc(c[NH]1)NC(=O)c1ccc2nc(NC(C)C)[NH]c2c1"                                                                                             
A1BGV InChI            InChI                1.06    "InChI=1S/C16H18N6O2/c1-8(2)19-16-21-11-4-3-9(5-12(11)22-16)15(24)20-10-6-13(14(17)23)18-7-10/h3-8,18H,1-2H3,(H2,17,23)(H,20,24)(H2,19,21,22)" 
A1BGV InChIKey         InChI                1.06    NNDZQUVYMKFTSR-UHFFFAOYSA-N                                                                                                                    
A1BGV SMILES_CANONICAL CACTVS               3.385   "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3c[nH]c(c3)C(N)=O"                                                                                             
A1BGV SMILES           CACTVS               3.385   "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3c[nH]c(c3)C(N)=O"                                                                                             
A1BGV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cc([nH]c3)C(=O)N"                                                                                             
A1BGV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cc([nH]c3)C(=O)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 
A1BGV "SYSTEMATIC NAME" ACDLabs              14.52   "N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide"        
A1BGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(5-aminocarbonyl-1~{H}-pyrrol-3-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 
A1BGV "Create component" 2024-11-11 RCSB 
A1BGV "Initial release"  2025-02-26 RCSB 
# 
