data_A1A1X
# 
_chem_comp.id                                    A1A1X 
_chem_comp.name                                  "2-(2-amino-1H-1,3-benzimidazol-1-yl)-N-(5-ethylpyridin-2-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        295.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1X 
_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        9D17 
_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 
A1A1X C13  C1  C 0 1 Y N N N N N 13.808 5.514  39.862 4.673  2.555  0.009  C13  A1A1X 1  
A1A1X C15  C2  C 0 1 Y N N N N N 11.926 8.662  48.969 -3.609 -0.908 -1.330 C15  A1A1X 2  
A1A1X C11  C3  C 0 1 Y N N N N N 14.276 6.190  42.083 2.874  1.503  -1.183 C11  A1A1X 3  
A1A1X C12  C4  C 0 1 Y N N N N N 14.538 5.393  41.013 3.699  2.589  -0.977 C12  A1A1X 4  
A1A1X C14  C5  C 0 1 Y N N N N N 12.798 6.411  39.736 4.831  1.437  0.797  C14  A1A1X 5  
A1A1X C16  C6  C 0 1 Y N N N N N 11.400 8.331  50.216 -4.794 -0.438 -0.791 C16  A1A1X 6  
A1A1X C1   C7  C 0 1 N N N N N N 8.865  6.507  51.961 -6.267 2.193  0.556  C1   A1A1X 7  
A1A1X C10  C8  C 0 1 Y N N N N N 13.256 7.086  41.947 3.012  0.372  -0.391 C10  A1A1X 8  
A1A1X C2   C9  C 0 1 N N N N N N 10.301 6.738  51.790 -6.015 0.766  1.045  C2   A1A1X 9  
A1A1X C3   C10 C 0 1 Y N N N N N 10.835 7.093  50.439 -4.749 0.237  0.421  C3   A1A1X 10 
A1A1X C4   C11 C 0 1 Y N N N N N 10.850 6.204  49.316 -3.533 0.418  1.049  C4   A1A1X 11 
A1A1X C5   C12 C 0 1 Y N N N N N 11.882 7.742  47.888 -2.421 -0.694 -0.640 C5   A1A1X 12 
A1A1X C6   C13 C 0 1 N N N N N N 12.313 7.619  45.364 -0.055 -0.871 -0.560 C6   A1A1X 13 
A1A1X C7   C14 C 0 1 N N N N N N 13.212 8.253  44.230 1.250  -1.279 -1.194 C7   A1A1X 14 
A1A1X C8   C15 C 0 1 Y N N N N N 11.671 8.675  42.134 2.937  -1.573 0.664  C8   A1A1X 15 
A1A1X C9   C16 C 0 1 Y N N N N N 12.509 7.202  40.788 4.000  0.330  0.605  C9   A1A1X 16 
A1A1X N1   N1  N 0 1 Y N N N N N 11.361 6.477  48.075 -2.419 -0.041 0.512  N1   A1A1X 17 
A1A1X N2   N2  N 0 1 N N N N N N 12.478 8.117  46.645 -1.220 -1.162 -1.171 N2   A1A1X 18 
A1A1X N3   N3  N 0 1 Y N N N N N 12.745 8.012  42.857 2.362  -0.850 -0.342 N3   A1A1X 19 
A1A1X N4   N4  N 0 1 Y N N N N N 11.505 8.206  40.872 3.904  -0.882 1.213  N4   A1A1X 20 
A1A1X N5   N5  N 0 1 N N N N N N 10.923 9.690  42.730 2.568  -2.850 1.032  N5   A1A1X 21 
A1A1X O1   O1  O 0 1 N N N N N N 11.490 6.736  45.144 -0.056 -0.281 0.499  O1   A1A1X 22 
A1A1X HC13 H1  H 0 0 N N N N N N 14.044 4.873  39.025 5.316  3.410  0.158  HC13 A1A1X 23 
A1A1X HC15 H2  H 0 0 N N N N N N 12.374 9.634  48.822 -3.607 -1.437 -2.271 HC15 A1A1X 24 
A1A1X HC11 H3  H 0 0 N N N N N N 14.848 6.117  42.996 2.117  1.536  -1.953 HC11 A1A1X 25 
A1A1X HC12 H4  H 0 0 N N N N N N 15.328 4.659  41.072 3.586  3.472  -1.589 HC12 A1A1X 26 
A1A1X HC14 H5  H 0 0 N N N N N N 12.239 6.489  38.815 5.595  1.415  1.560  HC14 A1A1X 27 
A1A1X HC16 H6  H 0 0 N N N N N N 11.435 9.053  51.018 -5.733 -0.592 -1.303 HC16 A1A1X 28 
A1A1X H1_3 H7  H 0 0 N N N N N N 8.656  6.259  53.012 -5.428 2.829  0.840  H1_3 A1A1X 29 
A1A1X H1_2 H8  H 0 0 N N N N N N 8.312  7.416  51.682 -6.370 2.192  -0.530 H1_2 A1A1X 30 
A1A1X H1_1 H9  H 0 0 N N N N N N 8.549  5.673  51.317 -7.182 2.576  1.007  H1_1 A1A1X 31 
A1A1X H2_1 H10 H 0 0 N N N N N N 10.576 7.559  52.468 -5.912 0.767  2.130  H2_1 A1A1X 32 
A1A1X H2_2 H11 H 0 0 N N N N N N 10.813 5.816  52.104 -6.853 0.131  0.760  H2_2 A1A1X 33 
A1A1X HC4  H12 H 0 1 N N N N N N 10.417 5.225  49.462 -3.493 0.943  1.992  HC4  A1A1X 34 
A1A1X H7_2 H13 H 0 0 N N N N N N 14.225 7.834  44.324 1.276  -2.362 -1.308 H7_2 A1A1X 35 
A1A1X H7_1 H14 H 0 0 N N N N N N 13.248 9.340  44.392 1.341  -0.809 -2.173 H7_1 A1A1X 36 
A1A1X HN2  H15 H 0 1 N N N N N N 13.129 8.873  46.712 -1.224 -1.698 -1.979 HN2  A1A1X 37 
A1A1X H5_1 H16 H 0 0 N N N N N N 10.239 10.025 42.082 1.849  -3.302 0.563  H5_1 A1A1X 38 
A1A1X H5_2 H17 H 0 0 N N N N N N 10.465 9.332  43.544 3.028  -3.297 1.760  H5_2 A1A1X 39 
# 
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 
A1A1X C1  C2   SING N N 1  
A1A1X N1  C4   DOUB Y N 2  
A1A1X N1  C5   SING Y N 3  
A1A1X O1  C6   DOUB N N 4  
A1A1X C2  C3   SING N N 5  
A1A1X N2  C5   SING N N 6  
A1A1X N2  C6   SING N N 7  
A1A1X C3  C4   SING Y N 8  
A1A1X C3  C16  DOUB Y N 9  
A1A1X N3  C7   SING N N 10 
A1A1X N3  C8   SING Y N 11 
A1A1X N3  C10  SING Y N 12 
A1A1X N4  C8   DOUB Y N 13 
A1A1X N4  C9   SING Y N 14 
A1A1X C5  C15  DOUB Y N 15 
A1A1X N5  C8   SING N N 16 
A1A1X C6  C7   SING N N 17 
A1A1X C9  C10  DOUB Y N 18 
A1A1X C9  C14  SING Y N 19 
A1A1X C10 C11  SING Y N 20 
A1A1X C11 C12  DOUB Y N 21 
A1A1X C12 C13  SING Y N 22 
A1A1X C13 C14  DOUB Y N 23 
A1A1X C15 C16  SING Y N 24 
A1A1X C13 HC13 SING N N 25 
A1A1X C15 HC15 SING N N 26 
A1A1X C11 HC11 SING N N 27 
A1A1X C12 HC12 SING N N 28 
A1A1X C14 HC14 SING N N 29 
A1A1X C16 HC16 SING N N 30 
A1A1X C1  H1_3 SING N N 31 
A1A1X C1  H1_2 SING N N 32 
A1A1X C1  H1_1 SING N N 33 
A1A1X C2  H2_1 SING N N 34 
A1A1X C2  H2_2 SING N N 35 
A1A1X C4  HC4  SING N N 36 
A1A1X C7  H7_2 SING N N 37 
A1A1X C7  H7_1 SING N N 38 
A1A1X N2  HN2  SING N N 39 
A1A1X N5  H5_1 SING N N 40 
A1A1X N5  H5_2 SING N N 41 
# 
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 
A1A1X SMILES           ACDLabs              12.01 "CCc1ccc(nc1)NC(=O)Cn1c2ccccc2nc1N"                                                                                             
A1A1X InChI            InChI                1.06  "InChI=1S/C16H17N5O/c1-2-11-7-8-14(18-9-11)20-15(22)10-21-13-6-4-3-5-12(13)19-16(21)17/h3-9H,2,10H2,1H3,(H2,17,19)(H,18,20,22)" 
A1A1X InChIKey         InChI                1.06  DDGFJCBIYRJVAU-UHFFFAOYSA-N                                                                                                     
A1A1X SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(NC(=O)Cn2c(N)nc3ccccc23)nc1"                                                                                           
A1A1X SMILES           CACTVS               3.385 "CCc1ccc(NC(=O)Cn2c(N)nc3ccccc23)nc1"                                                                                           
A1A1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(nc1)NC(=O)Cn2c3ccccc3nc2N"                                                                                             
A1A1X SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(nc1)NC(=O)Cn2c3ccccc3nc2N"                                                                                             
# 
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 
A1A1X "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-amino-1H-1,3-benzimidazol-1-yl)-N-(5-ethylpyridin-2-yl)acetamide" 
A1A1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-azanylbenzimidazol-1-yl)-~{N}-(5-ethylpyridin-2-yl)ethanamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1X "Create component" 2024-08-13 RCSB 
A1A1X "Initial release"  2025-04-16 RCSB 
# 
