data_A1A1Y
# 
_chem_comp.id                                    A1A1Y 
_chem_comp.name                                  "(2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_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                        446.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1Y 
_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        9D3Y 
_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 
A1A1Y C4  C1  C 0 1 Y N N N N N 14.488 5.317  40.816 7.382  0.965  1.100  C4  A1A1Y 1  
A1A1Y N3  N1  N 0 1 Y N N N N N 16.168 5.695  44.037 7.924  -1.673 -1.186 N3  A1A1Y 2  
A1A1Y C2  C2  C 0 1 Y N N N N N 15.152 6.038  43.032 7.201  -0.626 -0.710 C2  A1A1Y 3  
A1A1Y N1  N2  N 0 1 N N N N N N 18.093 3.981  44.216 9.951  -2.812 -0.652 N1  A1A1Y 4  
A1A1Y C7  C3  C 0 1 N N N N N N 12.143 8.276  42.001 4.214  1.690  -0.826 C7  A1A1Y 5  
A1A1Y C6  C4  C 0 1 Y N N N N N 13.239 7.169  41.916 5.508  1.045  -0.398 C6  A1A1Y 6  
A1A1Y C5  C5  C 0 1 Y N N N N N 13.462 6.311  40.849 6.196  1.544  0.697  C5  A1A1Y 7  
A1A1Y N5  N3  N 0 1 N N N N N N 8.651  8.514  45.664 -1.864 1.243  0.180  N5  A1A1Y 8  
A1A1Y C16 C6  C 0 1 Y N N N N N 7.428  5.697  50.890 -8.175 0.436  -0.235 C16 A1A1Y 9  
A1A1Y C15 C7  C 0 1 Y N N N N N 8.674  5.916  50.276 -7.134 -0.473 -0.266 C15 A1A1Y 10 
A1A1Y N4  N4  N 0 1 N N N N N N 9.671  7.668  42.302 1.787  1.633  -0.529 N4  A1A1Y 11 
A1A1Y C14 C8  C 0 1 N N S N N N 9.271  7.394  50.233 -6.057 -0.422 0.786  C14 A1A1Y 12 
A1A1Y O1  O1  O 0 1 N N N N N N 10.485 7.158  45.694 -1.539 -0.947 0.315  O1  A1A1Y 13 
A1A1Y C8  C9  C 0 1 N N N N N N 10.718 8.035  41.311 3.045  1.006  -0.114 C8  A1A1Y 14 
A1A1Y C9  C10 C 0 1 N N N N N N 9.200  8.690  43.190 0.617  1.191  -0.027 C9  A1A1Y 15 
A1A1Y C13 C11 C 0 1 N N N N N N 9.050  8.075  48.816 -4.699 -0.192 0.118  C13 A1A1Y 16 
A1A1Y C12 C12 C 0 1 N N R N N N 10.219 8.286  47.782 -3.602 -0.202 1.185  C12 A1A1Y 17 
A1A1Y C11 C13 C 0 1 N N N N N N 9.798  7.940  46.291 -2.261 0.003  0.529  C11 A1A1Y 18 
A1A1Y C10 C14 C 0 1 N N S N N N 8.142  8.277  44.242 -0.677 1.836  -0.455 C10 A1A1Y 19 
A1A1Y C17 C15 C 0 1 Y N N N N N 6.816  4.437  50.970 -9.163 0.389  -1.201 C17 A1A1Y 20 
A1A1Y C18 C16 C 0 1 Y N N N N N 7.432  3.309  50.428 -9.108 -0.564 -2.200 C18 A1A1Y 21 
A1A1Y C19 C17 C 0 1 Y N N N N N 8.672  3.489  49.803 -8.064 -1.470 -2.235 C19 A1A1Y 22 
A1A1Y N2  N5  N 0 1 Y N N N N N 16.448 4.308  42.202 9.024  -0.906 0.545  N2  A1A1Y 23 
A1A1Y C3  C18 C 0 1 Y N N N N N 15.347 5.191  41.942 7.892  -0.120 0.404  C3  A1A1Y 24 
A1A1Y C1  C19 C 0 1 Y N N N N N 16.978 4.618  43.535 8.995  -1.839 -0.451 C1  A1A1Y 25 
A1A1Y C20 C20 C 0 1 Y N N N N N 9.271  4.767  49.730 -7.082 -1.430 -1.263 C20 A1A1Y 26 
A1A1Y C22 C21 C 0 1 N N N N N N 11.840 7.730  49.655 -4.889 -1.713 2.576  C22 A1A1Y 27 
A1A1Y C21 C22 C 0 1 N N N N N N 10.743 7.474  50.697 -6.024 -1.748 1.550  C21 A1A1Y 28 
A1A1Y C23 C23 C 0 1 N N N N N N 7.545  9.491  45.948 -2.430 2.598  0.261  C23 A1A1Y 29 
A1A1Y C24 C24 C 0 1 N N N N N N 6.985  9.245  44.517 -0.990 3.136  0.299  C24 A1A1Y 30 
A1A1Y C25 C25 C 0 1 Y N N N N N 14.125 7.018  43.042 6.003  -0.028 -1.105 C25 A1A1Y 31 
A1A1Y N6  N6  N 0 1 N N N N N N 11.397 7.364  48.217 -3.611 -1.492 1.886  N6  A1A1Y 32 
A1A1Y O2  O2  O 0 1 N N N N N N 9.596  9.808  43.175 0.604  0.276  0.768  O2  A1A1Y 33 
A1A1Y H27 H1  H 0 1 N N N N N N 14.608 4.676  39.955 7.913  1.359  1.954  H27 A1A1Y 34 
A1A1Y H6  H3  H 0 1 N N N N N N 18.225 4.407  45.111 10.718 -2.869 -0.060 H6  A1A1Y 35 
A1A1Y H5  H4  H 0 1 N N N N N N 17.898 3.008  44.336 9.858  -3.440 -1.386 H5  A1A1Y 36 
A1A1Y H30 H5  H 0 1 N N N N N N 11.954 8.456  43.069 4.231  2.747  -0.563 H30 A1A1Y 37 
A1A1Y H29 H6  H 0 1 N N N N N N 12.569 9.182  41.546 4.095  1.585  -1.904 H29 A1A1Y 38 
A1A1Y H28 H7  H 0 1 N N N N N N 12.818 6.400  39.987 5.802  2.392  1.238  H28 A1A1Y 39 
A1A1Y H13 H8  H 0 1 N N N N N N 6.915  6.543  51.323 -8.218 1.181  0.545  H13 A1A1Y 40 
A1A1Y H7  H9  H 0 1 N N N N N N 9.307  6.738  42.347 1.797  2.365  -1.165 H7  A1A1Y 41 
A1A1Y H12 H10 H 0 1 N N N N N N 8.682  7.983  50.952 -6.264 0.393  1.480  H12 A1A1Y 42 
A1A1Y H32 H11 H 0 1 N N N N N N 10.812 7.221  40.577 3.028  -0.052 -0.377 H32 A1A1Y 43 
A1A1Y H31 H12 H 0 1 N N N N N N 10.412 8.958  40.797 3.164  1.111  0.964  H31 A1A1Y 44 
A1A1Y H11 H13 H 0 1 N N N N N N 8.639  9.075  49.019 -4.510 -0.987 -0.605 H11 A1A1Y 45 
A1A1Y H10 H14 H 0 1 N N N N N N 8.293  7.466  48.300 -4.702 0.771  -0.393 H10 A1A1Y 46 
A1A1Y H9  H15 H 0 1 N N N N N N 10.547 9.335  47.823 -3.783 0.601  1.899  H9  A1A1Y 47 
A1A1Y H8  H16 H 0 1 N N N N N N 7.793  7.245  44.091 -0.764 1.928  -1.537 H8  A1A1Y 48 
A1A1Y H14 H17 H 0 1 N N N N N N 5.857  4.339  51.457 -9.979 1.096  -1.174 H14 A1A1Y 49 
A1A1Y H15 H18 H 0 1 N N N N N N 6.970  2.334  50.488 -9.880 -0.602 -2.954 H15 A1A1Y 50 
A1A1Y H16 H19 H 0 1 N N N N N N 9.178  2.639  49.370 -8.021 -2.215 -3.015 H16 A1A1Y 51 
A1A1Y H1  H20 H 0 1 N N N N N N 16.794 3.604  41.582 9.709  -0.811 1.226  H1  A1A1Y 52 
A1A1Y H17 H21 H 0 1 N N N N N N 10.226 4.864  49.235 -6.269 -2.141 -1.286 H17 A1A1Y 53 
A1A1Y H20 H22 H 0 1 N N N N N N 12.721 7.125  49.916 -5.064 -0.903 3.283  H20 A1A1Y 54 
A1A1Y H21 H23 H 0 1 N N N N N N 12.107 8.797  49.680 -4.853 -2.661 3.111  H21 A1A1Y 55 
A1A1Y H18 H24 H 0 1 N N N N N N 10.804 8.287  51.435 -6.974 -1.897 2.063  H18 A1A1Y 56 
A1A1Y H19 H25 H 0 1 N N N N N N 10.979 6.517  51.185 -5.856 -2.567 0.850  H19 A1A1Y 57 
A1A1Y H22 H26 H 0 1 N N N N N N 6.867  9.183  46.758 -2.983 2.891  -0.632 H22 A1A1Y 58 
A1A1Y H23 H27 H 0 1 N N N N N N 7.887  10.521 46.128 -2.985 2.783  1.181  H23 A1A1Y 59 
A1A1Y H25 H28 H 0 1 N N N N N N 6.982  10.138 43.875 -0.556 3.190  1.297  H25 A1A1Y 60 
A1A1Y H24 H29 H 0 1 N N N N N N 5.990  8.776  44.497 -0.838 4.041  -0.289 H24 A1A1Y 61 
A1A1Y H26 H30 H 0 1 N N N N N N 14.006 7.658  43.904 5.463  -0.409 -1.960 H26 A1A1Y 62 
A1A1Y H3  H31 H 0 1 N N N N N N 11.099 6.410  48.193 -3.407 -2.250 1.252  H3  A1A1Y 63 
# 
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 
A1A1Y C1  N1  SING N N 1  
A1A1Y C1  N2  SING Y N 2  
A1A1Y C1  N3  DOUB Y N 3  
A1A1Y O1  C11 DOUB N N 4  
A1A1Y C2  C3  DOUB Y N 5  
A1A1Y C2  N3  SING Y N 6  
A1A1Y C2  C25 SING Y N 7  
A1A1Y N2  C3  SING Y N 8  
A1A1Y O2  C9  DOUB N N 9  
A1A1Y C3  C4  SING Y N 10 
A1A1Y C4  C5  DOUB Y N 11 
A1A1Y N4  C8  SING N N 12 
A1A1Y N4  C9  SING N N 13 
A1A1Y C5  C6  SING Y N 14 
A1A1Y N5  C10 SING N N 15 
A1A1Y N5  C11 SING N N 16 
A1A1Y N5  C23 SING N N 17 
A1A1Y C6  C7  SING N N 18 
A1A1Y C6  C25 DOUB Y N 19 
A1A1Y N6  C12 SING N N 20 
A1A1Y N6  C22 SING N N 21 
A1A1Y C7  C8  SING N N 22 
A1A1Y C9  C10 SING N N 23 
A1A1Y C10 C24 SING N N 24 
A1A1Y C11 C12 SING N N 25 
A1A1Y C12 C13 SING N N 26 
A1A1Y C13 C14 SING N N 27 
A1A1Y C14 C15 SING N N 28 
A1A1Y C14 C21 SING N N 29 
A1A1Y C15 C16 DOUB Y N 30 
A1A1Y C15 C20 SING Y N 31 
A1A1Y C16 C17 SING Y N 32 
A1A1Y C17 C18 DOUB Y N 33 
A1A1Y C18 C19 SING Y N 34 
A1A1Y C19 C20 DOUB Y N 35 
A1A1Y C21 C22 SING N N 36 
A1A1Y C23 C24 SING N N 37 
A1A1Y C4  H27 SING N N 38 
A1A1Y N1  H6  SING N N 39 
A1A1Y N1  H5  SING N N 40 
A1A1Y C7  H30 SING N N 41 
A1A1Y C7  H29 SING N N 42 
A1A1Y C5  H28 SING N N 43 
A1A1Y C16 H13 SING N N 44 
A1A1Y N4  H7  SING N N 45 
A1A1Y C14 H12 SING N N 46 
A1A1Y C8  H32 SING N N 47 
A1A1Y C8  H31 SING N N 48 
A1A1Y C13 H11 SING N N 49 
A1A1Y C13 H10 SING N N 50 
A1A1Y C12 H9  SING N N 51 
A1A1Y C10 H8  SING N N 52 
A1A1Y C17 H14 SING N N 53 
A1A1Y C18 H15 SING N N 54 
A1A1Y C19 H16 SING N N 55 
A1A1Y N2  H1  SING N N 56 
A1A1Y C20 H17 SING N N 57 
A1A1Y C22 H20 SING N N 58 
A1A1Y C22 H21 SING N N 59 
A1A1Y C21 H18 SING N N 60 
A1A1Y C21 H19 SING N N 61 
A1A1Y C23 H22 SING N N 62 
A1A1Y C23 H23 SING N N 63 
A1A1Y C24 H25 SING N N 64 
A1A1Y C24 H24 SING N N 65 
A1A1Y C25 H26 SING N N 66 
A1A1Y N6  H3  SING N N 67 
# 
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 
A1A1Y SMILES           ACDLabs              12.01 "O=C(NCCc1ccc2[NH]c(N)nc2c1)C1CCN1C(=O)C1CC(CCN1)c1ccccc1"                                                                                                                                               
A1A1Y InChI            InChI                1.06  "InChI=1S/C25H30N6O2/c26-25-29-19-7-6-16(14-20(19)30-25)8-11-28-23(32)22-10-13-31(22)24(33)21-15-18(9-12-27-21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27H,8-13,15H2,(H,28,32)(H3,26,29,30)/t18-,21+,22-/m0/s1" 
A1A1Y InChIKey         InChI                1.06  JAQKIQJBWFVAMC-BWAGFHJFSA-N                                                                                                                                                                              
A1A1Y SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]c2ccc(CCNC(=O)[C@@H]3CCN3C(=O)[C@H]4C[C@H](CCN4)c5ccccc5)cc2n1"                                                                                                                                  
A1A1Y SMILES           CACTVS               3.385 "Nc1[nH]c2ccc(CCNC(=O)[CH]3CCN3C(=O)[CH]4C[CH](CCN4)c5ccccc5)cc2n1"                                                                                                                                      
A1A1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2CCN[C@H](C2)C(=O)N3CC[C@H]3C(=O)NCCc4ccc5c(c4)nc([nH]5)N"                                                                                                                               
A1A1Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCNC(C2)C(=O)N3CCC3C(=O)NCCc4ccc5c(c4)nc([nH]5)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 
A1A1Y "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide"               
A1A1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[2-(2-azanyl-1~{H}-benzimidazol-5-yl)ethyl]-1-[(2~{R},4~{S})-4-phenylpiperidin-2-yl]carbonyl-azetidine-2-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 
A1A1Y "Create component" 2024-08-13 RCSB 
A1A1Y "Initial release"  2025-04-16 RCSB 
# 
