data_A1A10
# 
_chem_comp.id                                    A1A10 
_chem_comp.name                                  "2-(2-amino-1H-1,3-benzimidazol-4-yl)-N-{4-[(pyridin-4-yl)methyl]phenyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 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                        357.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A10 
_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        9D4D 
_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 
A1A10 C02  C1  C 0 1 Y N N N N N 15.506 5.797 42.539 -4.085 -2.412 0.910  C02  A1A10 1  
A1A10 C04  C2  C 0 1 Y N N N N N 13.755 7.124 42.302 -4.008 -0.347 0.212  C04  A1A10 2  
A1A10 C05  C3  C 0 1 Y N N N N N 13.799 6.263 41.166 -4.869 -1.048 -0.649 C05  A1A10 3  
A1A10 C07  C4  C 0 1 Y N N N N N 12.877 6.302 40.133 -5.480 -0.388 -1.704 C07  A1A10 4  
A1A10 C08  C5  C 0 1 Y N N N N N 11.878 7.244 40.261 -5.240 0.955  -1.906 C08  A1A10 5  
A1A10 C09  C6  C 0 1 Y N N N N N 11.813 8.101 41.368 -4.390 1.652  -1.059 C09  A1A10 6  
A1A10 C10  C7  C 0 1 Y N N N N N 12.737 8.081 42.403 -3.773 1.012  -0.008 C10  A1A10 7  
A1A10 C11  C8  C 0 1 N N N N N N 12.598 9.019 43.564 -2.848 1.776  0.904  C11  A1A10 8  
A1A10 C12  C9  C 0 1 N N N N N N 11.807 8.411 44.693 -1.426 1.604  0.437  C12  A1A10 9  
A1A10 C15  C10 C 0 1 Y N N N N N 11.357 8.110 47.117 0.907  1.965  0.732  C15  A1A10 10 
A1A10 C16  C11 C 0 1 Y N N N N N 11.999 7.369 48.118 1.903  1.907  1.698  C16  A1A10 11 
A1A10 C17  C12 C 0 1 Y N N N N N 11.301 6.811 49.177 3.212  1.672  1.325  C17  A1A10 12 
A1A10 C18  C13 C 0 1 Y N N N N N 9.925  6.946 49.316 3.532  1.496  -0.008 C18  A1A10 13 
A1A10 C19  C14 C 0 1 N N N N N N 9.189  6.341 50.464 4.961  1.241  -0.412 C19  A1A10 14 
A1A10 C20  C15 C 0 1 Y N N N N N 8.588  4.991 50.246 5.226  -0.243 -0.412 C20  A1A10 15 
A1A10 C21  C16 C 0 1 Y N N N N N 9.211  4.035 49.437 5.678  -0.883 0.732  C21  A1A10 16 
A1A10 C22  C17 C 0 1 Y N N N N N 8.612  2.781 49.265 5.910  -2.245 0.694  C22  A1A10 17 
A1A10 C24  C18 C 0 1 Y N N N N N 6.862  3.363 50.634 5.272  -2.359 -1.516 C24  A1A10 18 
A1A10 C25  C19 C 0 1 Y N N N N N 7.388  4.637 50.853 5.018  -1.001 -1.554 C25  A1A10 19 
A1A10 C26  C20 C 0 1 Y N N N N N 9.278  7.677 48.322 2.543  1.553  -0.973 C26  A1A10 20 
A1A10 C27  C21 C 0 1 Y N N N N N 9.964  8.241 47.253 1.231  1.781  -0.606 C27  A1A10 21 
A1A10 N01  N1  N 0 1 N N N N N N 16.642 5.159 42.978 -3.847 -3.545 1.659  N01  A1A10 22 
A1A10 N03  N2  N 0 1 Y N N N N N 14.842 6.822 43.166 -3.561 -1.234 1.139  N03  A1A10 23 
A1A10 N06  N3  N 0 1 Y N N N N N 14.906 5.422 41.311 -4.899 -2.353 -0.185 N06  A1A10 24 
A1A10 N14  N4  N 0 1 N N N N N N 12.067 8.673 46.035 -0.420 2.202  1.106  N14  A1A10 25 
A1A10 N23  N5  N 0 1 Y N N N N N 7.444  2.427 49.848 5.706  -2.934 -0.412 N23  A1A10 26 
A1A10 O13  O1  O 0 1 N N N N N N 10.911 7.639 44.413 -1.186 0.927  -0.540 O13  A1A10 27 
A1A10 H071 H1  H 0 0 N N N N N N 12.937 5.638 39.283 -6.143 -0.925 -2.367 H071 A1A10 28 
A1A10 H081 H2  H 0 0 N N N N N N 11.127 7.323 39.489 -5.716 1.468  -2.729 H081 A1A10 29 
A1A10 H091 H3  H 0 0 N N N N N N 11.003 8.813 41.418 -4.209 2.703  -1.228 H091 A1A10 30 
A1A10 H111 H4  H 0 0 N N N N N N 13.601 9.278 43.933 -3.111 2.834  0.885  H111 A1A10 31 
A1A10 H112 H5  H 0 0 N N N N N N 12.086 9.931 43.224 -2.945 1.396  1.921  H112 A1A10 32 
A1A10 H161 H6  H 0 0 N N N N N N 13.068 7.229 48.063 1.654  2.045  2.740  H161 A1A10 33 
A1A10 H171 H7  H 0 0 N N N N N N 11.847 6.251 49.922 3.987  1.627  2.076  H171 A1A10 34 
A1A10 H191 H8  H 0 0 N N N N N N 8.374  7.028 50.735 5.134  1.641  -1.411 H191 A1A10 35 
A1A10 H192 H9  H 0 0 N N N N N N 9.894  6.259 51.304 5.631  1.729  0.296  H192 A1A10 36 
A1A10 H211 H10 H 0 0 N N N N N N 10.147 4.262 48.949 5.847  -0.325 1.641  H211 A1A10 37 
A1A10 H221 H11 H 0 0 N N N N N N 9.109  2.059 48.634 6.262  -2.751 1.581  H221 A1A10 38 
A1A10 H241 H12 H 0 0 N N N N N N 5.933  3.108 51.122 5.116  -2.956 -2.403 H241 A1A10 39 
A1A10 H251 H13 H 0 0 N N N N N N 6.869  5.340 51.487 4.662  -0.536 -2.461 H251 A1A10 40 
A1A10 H261 H14 H 0 0 N N N N N N 8.208  7.810 48.384 2.796  1.414  -2.014 H261 A1A10 41 
A1A10 H271 H15 H 0 0 N N N N N N 9.413  8.794 46.507 0.458  1.821  -1.360 H271 A1A10 42 
A1A10 H011 H16 H 0 0 N N N N N N 16.932 5.556 43.849 -4.273 -4.383 1.420  H011 A1A10 43 
A1A10 H012 H17 H 0 0 N N N N N N 16.450 4.186 43.103 -3.254 -3.504 2.425  H012 A1A10 44 
A1A10 H061 H19 H 0 0 N N N N N N 15.210 4.707 40.681 -5.404 -3.088 -0.568 H061 A1A10 45 
A1A10 H141 H20 H 0 0 N N N N N N 12.811 9.306 46.248 -0.616 2.797  1.847  H141 A1A10 46 
# 
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 
A1A10 C02 N01  SING N N 1  
A1A10 N03 C02  DOUB Y N 2  
A1A10 C04 N03  SING Y N 3  
A1A10 C05 C04  DOUB Y N 4  
A1A10 N06 C05  SING Y N 5  
A1A10 C07 C05  SING Y N 6  
A1A10 C08 C07  DOUB Y N 7  
A1A10 C09 C08  SING Y N 8  
A1A10 C10 C09  DOUB Y N 9  
A1A10 C11 C10  SING N N 10 
A1A10 C12 C11  SING N N 11 
A1A10 O13 C12  DOUB N N 12 
A1A10 N14 C12  SING N N 13 
A1A10 C15 N14  SING N N 14 
A1A10 C16 C15  DOUB Y N 15 
A1A10 C17 C16  SING Y N 16 
A1A10 C18 C17  DOUB Y N 17 
A1A10 C20 C19  SING N N 18 
A1A10 C21 C20  DOUB Y N 19 
A1A10 C22 C21  SING Y N 20 
A1A10 N23 C22  DOUB Y N 21 
A1A10 C24 N23  SING Y N 22 
A1A10 C25 C24  DOUB Y N 23 
A1A10 C19 C18  SING N N 24 
A1A10 C26 C18  SING Y N 25 
A1A10 C27 C26  DOUB Y N 26 
A1A10 C02 N06  SING Y N 27 
A1A10 C04 C10  SING Y N 28 
A1A10 C15 C27  SING Y N 29 
A1A10 C20 C25  SING Y N 30 
A1A10 C07 H071 SING N N 31 
A1A10 C08 H081 SING N N 32 
A1A10 C09 H091 SING N N 33 
A1A10 C11 H111 SING N N 34 
A1A10 C11 H112 SING N N 35 
A1A10 C16 H161 SING N N 36 
A1A10 C17 H171 SING N N 37 
A1A10 C19 H191 SING N N 38 
A1A10 C19 H192 SING N N 39 
A1A10 C21 H211 SING N N 40 
A1A10 C22 H221 SING N N 41 
A1A10 C24 H241 SING N N 42 
A1A10 C25 H251 SING N N 43 
A1A10 C26 H261 SING N N 44 
A1A10 C27 H271 SING N N 45 
A1A10 N01 H011 SING N N 46 
A1A10 N01 H012 SING N N 47 
A1A10 N06 H061 SING N N 48 
A1A10 N14 H141 SING N N 49 
# 
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 
A1A10 SMILES           ACDLabs              12.01 "O=C(Nc1ccc(Cc2ccncc2)cc1)Cc1cccc2[NH]c(N)nc12"                                                                                                 
A1A10 InChI            InChI                1.06  "InChI=1S/C21H19N5O/c22-21-25-18-3-1-2-16(20(18)26-21)13-19(27)24-17-6-4-14(5-7-17)12-15-8-10-23-11-9-15/h1-11H,12-13H2,(H,24,27)(H3,22,25,26)" 
A1A10 InChIKey         InChI                1.06  AGVCSHCLKHPSSZ-UHFFFAOYSA-N                                                                                                                     
A1A10 SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]c2cccc(CC(=O)Nc3ccc(Cc4ccncc4)cc3)c2n1"                                                                                                 
A1A10 SMILES           CACTVS               3.385 "Nc1[nH]c2cccc(CC(=O)Nc3ccc(Cc4ccncc4)cc3)c2n1"                                                                                                 
A1A10 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)[nH]c(n2)N)CC(=O)Nc3ccc(cc3)Cc4ccncc4"                                                                                             
A1A10 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)[nH]c(n2)N)CC(=O)Nc3ccc(cc3)Cc4ccncc4"                                                                                             
# 
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 
A1A10 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-amino-1H-1,3-benzimidazol-4-yl)-N-{4-[(pyridin-4-yl)methyl]phenyl}acetamide"   
A1A10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-azanyl-1~{H}-benzimidazol-4-yl)-~{N}-[4-(pyridin-4-ylmethyl)phenyl]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 
A1A10 "Create component" 2024-08-13 RCSB 
A1A10 "Initial release"  2025-04-16 RCSB 
# 
