data_A1IIM
# 
_chem_comp.id                                    A1IIM 
_chem_comp.name                                  "4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        489.616 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIM 
_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        9G4W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IIM C1  C1  C 0 1 N N N N N N -40.505 41.934 22.837 7.931   0.261  1.460  C1  A1IIM 1  
A1IIM C2  C2  C 0 1 N N N N N N -40.916 42.030 21.392 8.055   1.799  1.500  C2  A1IIM 2  
A1IIM C3  C3  C 0 1 N N N N N N -42.237 41.316 21.312 8.929   2.111  0.257  C3  A1IIM 3  
A1IIM C4  C4  C 0 1 N N N N N N -42.145 40.217 22.327 8.435   1.043  -0.749 C4  A1IIM 4  
A1IIM N1  N1  N 0 1 N N N N N N -41.185 40.728 23.297 8.185   -0.162 0.071  N1  A1IIM 5  
A1IIM C5  C5  C 0 1 Y N N N N N -40.930 40.152 24.496 7.114   -0.893 -0.431 C5  A1IIM 6  
A1IIM C6  C6  C 0 1 Y N N N N N -39.964 40.685 25.368 7.345   -1.975 -1.277 C6  A1IIM 7  
A1IIM N2  N2  N 0 1 Y N N N N N -39.727 40.163 26.566 6.329   -2.671 -1.755 N2  A1IIM 8  
A1IIM C7  C7  C 0 1 Y N N N N N -40.408 39.070 26.897 5.090   -2.344 -1.433 C7  A1IIM 9  
A1IIM C8  C8  C 0 1 Y N N N N N -41.349 38.515 26.036 4.851   -1.263 -0.587 C8  A1IIM 10 
A1IIM N3  N3  N 0 1 Y N N N N N -41.605 39.046 24.830 5.873   -0.563 -0.100 N3  A1IIM 11 
A1IIM C9  C9  C 0 1 Y N N N N N -42.120 37.339 26.417 3.461   -0.895 -0.227 C9  A1IIM 12 
A1IIM C10 C10 C 0 1 Y N N N N N -43.058 36.661 25.691 3.067   0.134  0.581  C10 A1IIM 13 
A1IIM N4  N4  N 0 1 Y N N N N N -43.448 35.657 26.494 1.717   0.083  0.619  N4  A1IIM 14 
A1IIM N5  N5  N 0 1 Y N N N N N -42.832 35.731 27.715 1.324   -0.901 -0.109 N5  A1IIM 15 
A1IIM N6  N6  N 0 1 Y N N N N N -41.996 36.752 27.642 2.332   -1.505 -0.634 N6  A1IIM 16 
A1IIM C11 C11 C 0 1 N N R N N N -44.459 34.656 26.222 0.848   0.996  1.365  C11 A1IIM 17 
A1IIM C12 C12 C 0 1 N N N N N N -44.727 33.784 27.446 0.712   0.506  2.808  C12 A1IIM 18 
A1IIM N7  N7  N 0 1 N N N N N N -44.148 33.814 25.058 -0.474  1.035  0.736  N7  A1IIM 19 
A1IIM C13 C13 C 0 1 N N N N N N -43.201 32.831 25.166 -0.955  2.216  0.264  C13 A1IIM 20 
A1IIM C14 C14 C 0 1 N N N N N N -42.949 31.993 24.139 -2.169  2.285  -0.321 C14 A1IIM 21 
A1IIM C15 C15 C 0 1 N N N N N N -43.668 32.115 22.941 -2.954  1.119  -0.447 C15 A1IIM 22 
A1IIM C16 C16 C 0 1 N N N N N N -44.668 33.085 22.841 -2.455  -0.080 0.036  C16 A1IIM 23 
A1IIM C17 C17 C 0 1 N N N N N N -44.931 33.955 23.906 -1.190  -0.100 0.630  C17 A1IIM 24 
A1IIM O1  O1  O 0 1 N N N N N N -45.760 34.871 23.836 -0.736  -1.149 1.061  O1  A1IIM 25 
A1IIM N8  N8  N 0 1 N N N N N N -43.521 31.242 21.907 -4.201  1.172  -1.044 N8  A1IIM 26 
A1IIM C18 C18 C 0 1 N N N N N N -44.432 31.174 20.770 -4.667  2.404  -1.696 C18 A1IIM 27 
A1IIM C19 C19 C 0 1 N N N N N N -45.331 29.971 20.967 -6.034  2.782  -1.116 C19 A1IIM 28 
A1IIM C20 C20 C 0 1 N N N N N N -44.514 28.679 21.035 -6.989  1.595  -1.258 C20 A1IIM 29 
A1IIM C21 C21 C 0 1 N N R N N N -43.385 28.786 22.057 -6.444  0.401  -0.470 C21 A1IIM 30 
A1IIM C22 C22 C 0 1 N N N N N N -42.601 30.103 21.912 -5.082  -0.004 -1.043 C22 A1IIM 31 
A1IIM N9  N9  N 0 1 N N N N N N -42.429 27.667 21.958 -7.378  -0.727 -0.580 N9  A1IIM 32 
A1IIM C23 C23 C 0 1 N N N N N N -43.046 26.353 22.193 -8.443  -0.629 0.427  C23 A1IIM 33 
A1IIM C24 C24 C 0 1 N N N N N N -41.966 25.334 22.363 -9.394  -1.819 0.281  C24 A1IIM 34 
A1IIM C25 C25 C 0 1 N N N N N N -41.382 25.155 23.717 -9.484  -2.799 1.453  C25 A1IIM 35 
A1IIM C26 C26 C 0 1 N N N N N N -42.232 24.082 23.111 -10.641 -1.839 1.167  C26 A1IIM 36 
A1IIM H1  H1  H 0 1 N N N N N N -39.414 41.832 22.931 8.669   -0.188 2.125  H1  A1IIM 37 
A1IIM H2  H2  H 0 1 N N N N N N -40.841 42.816 23.402 6.928   -0.041 1.762  H2  A1IIM 38 
A1IIM H3  H3  H 0 1 N N N N N N -40.173 41.540 20.746 7.075   2.267  1.410  H3  A1IIM 39 
A1IIM H4  H4  H 0 1 N N N N N N -41.027 43.082 21.091 8.552   2.122  2.415  H4  A1IIM 40 
A1IIM H5  H5  H 0 1 N N N N N N -43.062 42.001 21.557 8.734   3.117  -0.114 H5  A1IIM 41 
A1IIM H6  H6  H 0 1 N N N N N N -42.392 40.901 20.305 9.988   1.977  0.480  H6  A1IIM 42 
A1IIM H7  H7  H 0 1 N N N N N N -43.122 40.035 22.799 7.514   1.372  -1.231 H7  A1IIM 43 
A1IIM H8  H8  H 0 1 N N N N N N -41.781 39.286 21.867 9.203   0.840  -1.496 H8  A1IIM 44 
A1IIM H9  H9  H 0 1 N N N N N N -39.396 41.548 25.053 8.356   -2.246 -1.543 H9  A1IIM 45 
A1IIM H10 H10 H 0 1 N N N N N N -40.227 38.604 27.854 4.262   -2.914 -1.827 H10 A1IIM 46 
A1IIM H11 H11 H 0 1 N N N N N N -43.408 36.883 24.694 3.705   0.844  1.086  H11 A1IIM 47 
A1IIM H12 H12 H 0 1 N N N N N N -45.398 35.185 26.001 1.282   1.996  1.361  H12 A1IIM 48 
A1IIM H13 H13 H 0 1 N N N N N N -44.958 34.425 28.310 1.696   0.477  3.276  H13 A1IIM 49 
A1IIM H14 H14 H 0 1 N N N N N N -45.580 33.120 27.243 0.065   1.185  3.363  H14 A1IIM 50 
A1IIM H15 H15 H 0 1 N N N N N N -43.836 33.179 27.667 0.278   -0.494 2.813  H15 A1IIM 51 
A1IIM H16 H16 H 0 1 N N N N N N -42.647 32.725 26.087 -0.358  3.110  0.359  H16 A1IIM 52 
A1IIM H17 H17 H 0 1 N N N N N N -42.193 31.228 24.239 -2.539  3.230  -0.691 H17 A1IIM 53 
A1IIM H18 H18 H 0 1 N N N N N N -45.245 33.165 21.932 -3.035  -0.987 -0.047 H18 A1IIM 54 
A1IIM H19 H19 H 0 1 N N N N N N -43.859 31.064 19.838 -3.955  3.208  -1.509 H19 A1IIM 55 
A1IIM H20 H20 H 0 1 N N N N N N -45.039 32.090 20.721 -4.759  2.237  -2.769 H20 A1IIM 56 
A1IIM H21 H21 H 0 1 N N N N N N -45.892 30.091 21.906 -5.924  3.036  -0.062 H21 A1IIM 57 
A1IIM H22 H22 H 0 1 N N N N N N -46.035 29.907 20.125 -6.434  3.638  -1.658 H22 A1IIM 58 
A1IIM H23 H23 H 0 1 N N N N N N -45.178 27.850 21.321 -7.970  1.870  -0.868 H23 A1IIM 59 
A1IIM H24 H24 H 0 1 N N N N N N -44.082 28.477 20.044 -7.079  1.325  -2.310 H24 A1IIM 60 
A1IIM H25 H25 H 0 1 N N N N N N -43.835 28.773 23.060 -6.330  0.679  0.578  H25 A1IIM 61 
A1IIM H26 H26 H 0 1 N N N N N N -42.037 30.088 20.968 -5.211  -0.364 -2.063 H26 A1IIM 62 
A1IIM H27 H27 H 0 1 N N N N N N -41.902 30.204 22.755 -4.642  -0.789 -0.428 H27 A1IIM 63 
A1IIM H28 H28 H 0 1 N N N N N N -42.030 27.671 21.041 -7.765  -0.787 -1.510 H28 A1IIM 64 
A1IIM H30 H30 H 0 1 N N N N N N -43.663 26.392 23.103 -8.002  -0.637 1.424  H30 A1IIM 65 
A1IIM H31 H31 H 0 1 N N N N N N -43.677 26.082 21.334 -8.996  0.298  0.282  H31 A1IIM 66 
A1IIM H32 H32 H 0 1 N N N N N N -41.260 25.248 21.524 -9.484  -2.228 -0.725 H32 A1IIM 67 
A1IIM H33 H33 H 0 1 N N N N N N -40.299 25.000 23.834 -9.634  -3.853 1.217  H33 A1IIM 68 
A1IIM H34 H34 H 0 1 N N N N N N -41.761 25.746 24.563 -8.866  -2.596 2.327  H34 A1IIM 69 
A1IIM H35 H35 H 0 1 N N N N N N -43.237 23.883 23.512 -10.784 -1.005 1.854  H35 A1IIM 70 
A1IIM H36 H36 H 0 1 N N N N N N -41.775 23.137 22.783 -11.552 -2.262 0.743  H36 A1IIM 71 
# 
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 
A1IIM C18 C19 SING N N 1  
A1IIM C18 N8  SING N N 2  
A1IIM C19 C20 SING N N 3  
A1IIM C20 C21 SING N N 4  
A1IIM C3  C2  SING N N 5  
A1IIM C3  C4  SING N N 6  
A1IIM C2  C1  SING N N 7  
A1IIM N8  C22 SING N N 8  
A1IIM N8  C15 SING N N 9  
A1IIM C22 C21 SING N N 10 
A1IIM N9  C21 SING N N 11 
A1IIM N9  C23 SING N N 12 
A1IIM C23 C24 SING N N 13 
A1IIM C4  N1  SING N N 14 
A1IIM C24 C26 SING N N 15 
A1IIM C24 C25 SING N N 16 
A1IIM C1  N1  SING N N 17 
A1IIM C16 C15 DOUB N N 18 
A1IIM C16 C17 SING N N 19 
A1IIM C15 C14 SING N N 20 
A1IIM C26 C25 SING N N 21 
A1IIM N1  C5  SING N N 22 
A1IIM O1  C17 DOUB N N 23 
A1IIM C17 N7  SING N N 24 
A1IIM C14 C13 DOUB N N 25 
A1IIM C5  N3  DOUB Y N 26 
A1IIM C5  C6  SING Y N 27 
A1IIM N3  C8  SING Y N 28 
A1IIM N7  C13 SING N N 29 
A1IIM N7  C11 SING N N 30 
A1IIM C6  N2  DOUB Y N 31 
A1IIM C10 C9  DOUB Y N 32 
A1IIM C10 N4  SING Y N 33 
A1IIM C8  C9  SING N N 34 
A1IIM C8  C7  DOUB Y N 35 
A1IIM C11 N4  SING N N 36 
A1IIM C11 C12 SING N N 37 
A1IIM C9  N6  SING Y N 38 
A1IIM N4  N5  SING Y N 39 
A1IIM N2  C7  SING Y N 40 
A1IIM N6  N5  DOUB Y N 41 
A1IIM C1  H1  SING N N 42 
A1IIM C1  H2  SING N N 43 
A1IIM C2  H3  SING N N 44 
A1IIM C2  H4  SING N N 45 
A1IIM C3  H5  SING N N 46 
A1IIM C3  H6  SING N N 47 
A1IIM C4  H7  SING N N 48 
A1IIM C4  H8  SING N N 49 
A1IIM C6  H9  SING N N 50 
A1IIM C7  H10 SING N N 51 
A1IIM C10 H11 SING N N 52 
A1IIM C11 H12 SING N N 53 
A1IIM C12 H13 SING N N 54 
A1IIM C12 H14 SING N N 55 
A1IIM C12 H15 SING N N 56 
A1IIM C13 H16 SING N N 57 
A1IIM C14 H17 SING N N 58 
A1IIM C16 H18 SING N N 59 
A1IIM C18 H19 SING N N 60 
A1IIM C18 H20 SING N N 61 
A1IIM C19 H21 SING N N 62 
A1IIM C19 H22 SING N N 63 
A1IIM C20 H23 SING N N 64 
A1IIM C20 H24 SING N N 65 
A1IIM C21 H25 SING N N 66 
A1IIM C22 H26 SING N N 67 
A1IIM C22 H27 SING N N 68 
A1IIM N9  H28 SING N N 69 
A1IIM C23 H30 SING N N 70 
A1IIM C23 H31 SING N N 71 
A1IIM C24 H32 SING N N 72 
A1IIM C25 H33 SING N N 73 
A1IIM C25 H34 SING N N 74 
A1IIM C26 H35 SING N N 75 
A1IIM C26 H36 SING N N 76 
# 
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 
A1IIM InChI            InChI                1.06  "InChI=1S/C26H35N9O/c1-19(35-18-24(30-31-35)23-15-27-16-25(29-23)32-9-2-3-10-32)34-12-8-22(13-26(34)36)33-11-4-5-21(17-33)28-14-20-6-7-20/h8,12-13,15-16,18-21,28H,2-7,9-11,14,17H2,1H3/t19-,21-/m1/s1" 
A1IIM InChIKey         InChI                1.06  XAKADZHTXYWSEG-TZIWHRDSSA-N                                                                                                                                                                             
A1IIM SMILES_CANONICAL CACTVS               3.385 "C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6"                                                                                                                                
A1IIM SMILES           CACTVS               3.385 "C[CH](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[CH](C5)NCC6CC6"                                                                                                                                   
A1IIM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@H](C5)NCC6CC6"                                                                                                                                
A1IIM SMILES           "OpenEye OEToolkits" 2.0.7 "CC(n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCCC(C5)NCC6CC6"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IIM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIM "Create component" 2024-07-17 PDBE 
A1IIM "Initial release"  2025-02-12 RCSB 
# 
