data_A1IIK
# 
_chem_comp.id                                    A1IIK 
_chem_comp.name                                  "4-[(3~{R})-3-(cyclobutylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H33 N7 O2" 
_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                        463.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIK 
_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        9G4U 
_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 
A1IIK C2  C1  C 0 1 Y N N N N N -40.949 40.035 24.259 7.573   -1.744 -0.735 C2  A1IIK 1  
A1IIK C4  C2  C 0 1 Y N N N N N -41.518 38.422 25.939 5.882   -0.280 0.110  C4  A1IIK 2  
A1IIK C1  C3  C 0 1 Y N N N N N -40.007 40.549 25.131 8.523   -0.851 -0.257 C1  A1IIK 3  
A1IIK C5  C4  C 0 1 Y N N N N N -40.572 39.027 26.758 6.897   0.562  0.560  C5  A1IIK 4  
A1IIK C20 C5  C 0 1 N N N N N N -43.708 26.685 22.421 -7.192  -1.026 0.187  C20 A1IIK 5  
A1IIK C3  C6  C 0 1 Y N N N N N -41.710 38.952 24.663 6.226   -1.460 -0.552 C3  A1IIK 6  
A1IIK C6  C7  C 0 1 Y N N N N N -42.329 37.303 26.420 4.457   0.072  0.333  C6  A1IIK 7  
A1IIK C21 C8  C 0 1 N N N N N N -42.827 25.447 22.280 -7.932  -2.356 0.036  C21 A1IIK 8  
A1IIK C9  C9  C 0 1 N N N N N N -44.867 33.737 27.733 1.499   1.937  2.883  C9  A1IIK 9  
A1IIK C14 C10 C 0 1 N N N N N N -43.461 32.844 25.419 -0.136  2.932  -0.035 C14 A1IIK 10 
A1IIK C13 C11 C 0 1 N N N N N N -43.144 32.094 24.358 -1.321  2.792  -0.665 C13 A1IIK 11 
A1IIK C12 C12 C 0 1 N N N N N N -43.767 32.315 23.133 -2.036  1.581  -0.552 C12 A1IIK 12 
A1IIK C11 C13 C 0 1 N N N N N N -44.731 33.320 23.024 -1.500  0.555  0.210  C11 A1IIK 13 
A1IIK C8  C14 C 0 1 N N R N N N -44.706 34.635 26.509 1.676   2.102  1.372  C8  A1IIK 14 
A1IIK C24 C15 C 0 1 N N N N N N -41.876 25.189 23.445 -7.325  -3.497 0.871  C24 A1IIK 15 
A1IIK C15 C16 C 0 1 N N N N N N -44.210 31.618 20.763 -3.890  2.550  -1.881 C15 A1IIK 16 
A1IIK N1  N1  N 0 1 Y N N N N N -39.801 40.061 26.369 8.163   0.254  0.365  N1  A1IIK 17 
A1IIK N2  N2  N 0 1 Y N N N N N -42.278 36.887 27.722 3.384   -0.684 0.041  N2  A1IIK 18 
A1IIK N3  N3  N 0 1 Y N N N N N -43.106 35.881 27.901 2.321   -0.042 0.378  N3  A1IIK 19 
A1IIK N4  N4  N 0 1 Y N N N N N -43.693 35.658 26.685 2.627   1.102  0.880  N4  A1IIK 20 
A1IIK C7  C17 C 0 1 Y N N N N N -43.242 36.530 25.766 3.973   1.225  0.881  C7  A1IIK 21 
A1IIK N5  N5  N 0 1 N N N N N N -44.373 33.857 25.315 0.384   1.918  0.706  N5  A1IIK 22 
A1IIK C10 C18 C 0 1 N N N N N N -45.052 34.127 24.126 -0.269  0.750  0.843  C10 A1IIK 23 
A1IIK N6  N6  N 0 1 N N N N N N -43.500 31.530 22.045 -3.252  1.420  -1.191 N6  A1IIK 24 
A1IIK C16 C19 C 0 1 N N N N N N -45.349 30.629 20.876 -5.318  2.709  -1.350 C16 A1IIK 25 
A1IIK C17 C20 C 0 1 N N N N N N -44.833 29.202 21.081 -6.064  1.380  -1.497 C17 A1IIK 26 
A1IIK C18 C21 C 0 1 N N R N N N -43.715 29.114 22.120 -5.358  0.303  -0.670 C18 A1IIK 27 
A1IIK C19 C22 C 0 1 N N N N N N -42.730 30.304 22.085 -3.931  0.117  -1.193 C19 A1IIK 28 
A1IIK N7  N7  N 0 1 N N N N N N -42.961 27.867 21.963 -6.093  -0.964 -0.786 N7  A1IIK 29 
A1IIK C22 C23 C 0 1 N N N N N N -43.500 24.107 22.595 -9.179  -2.472 0.928  C22 A1IIK 30 
A1IIK C23 C24 C 0 1 N N N N N N -42.270 23.718 23.377 -8.767  -3.933 1.178  C23 A1IIK 31 
A1IIK O1  O1  O 0 1 N N N N N N -41.035 40.626 23.036 7.957   -2.878 -1.379 O1  A1IIK 32 
A1IIK C25 C25 C 0 1 N N N N N N -41.836 40.008 22.031 9.361   -3.096 -1.526 C25 A1IIK 33 
A1IIK O2  O2  O 0 1 N N N N N N -45.878 35.055 24.088 0.216   -0.145 1.519  O2  A1IIK 34 
A1IIK H1  H1  H 0 1 N N N N N N -39.406 41.384 24.803 9.573   -1.066 -0.395 H1  A1IIK 35 
A1IIK H2  H2  H 0 1 N N N N N N -40.448 38.647 27.761 6.643   1.478  1.073  H2  A1IIK 36 
A1IIK H3  H3  H 0 1 N N N N N N -43.992 26.816 23.476 -7.884  -0.203 0.007  H3  A1IIK 37 
A1IIK H4  H4  H 0 1 N N N N N N -44.614 26.563 21.809 -6.788  -0.947 1.196  H4  A1IIK 38 
A1IIK H5  H5  H 0 1 N N N N N N -42.444 38.522 23.998 5.464   -2.135 -0.913 H5  A1IIK 39 
A1IIK H6  H6  H 0 1 N N N N N N -42.305 25.424 21.312 -8.113  -2.624 -1.005 H6  A1IIK 40 
A1IIK H7  H7  H 0 1 N N N N N N -45.116 34.353 28.610 2.461   2.075  3.378  H7  A1IIK 41 
A1IIK H8  H8  H 0 1 N N N N N N -45.675 33.012 27.552 0.792   2.681  3.250  H8  A1IIK 42 
A1IIK H9  H9  H 0 1 N N N N N N -43.926 33.198 27.919 1.120   0.938  3.097  H9  A1IIK 43 
A1IIK H10 H10 H 0 1 N N N N N N -42.990 32.647 26.371 0.408   3.861  -0.123 H10 A1IIK 44 
A1IIK H11 H11 H 0 1 N N N N N N -42.402 31.315 24.452 -1.721  3.605  -1.254 H11 A1IIK 45 
A1IIK H12 H12 H 0 1 N N N N N N -45.235 33.478 22.082 -2.027  -0.382 0.313  H12 A1IIK 46 
A1IIK H13 H13 H 0 1 N N N N N N -45.672 35.131 26.336 2.056   3.101  1.158  H13 A1IIK 47 
A1IIK H14 H14 H 0 1 N N N N N N -40.817 25.388 23.223 -6.767  -4.222 0.279  H14 A1IIK 48 
A1IIK H15 H15 H 0 1 N N N N N N -42.155 25.693 24.382 -6.775  -3.152 1.746  H15 A1IIK 49 
A1IIK H16 H16 H 0 1 N N N N N N -43.543 31.345 19.932 -3.325  3.462  -1.689 H16 A1IIK 50 
A1IIK H17 H17 H 0 1 N N N N N N -44.596 32.636 20.604 -3.918  2.354  -2.953 H17 A1IIK 51 
A1IIK H18 H18 H 0 1 N N N N N N -43.540 36.603 24.730 4.549   2.065  1.240  H18 A1IIK 52 
A1IIK H19 H19 H 0 1 N N N N N N -45.981 30.907 21.732 -5.286  2.993  -0.299 H19 A1IIK 53 
A1IIK H20 H20 H 0 1 N N N N N N -45.946 30.664 19.953 -5.834  3.481  -1.921 H20 A1IIK 54 
A1IIK H21 H21 H 0 1 N N N N N N -45.670 28.571 21.413 -7.088  1.498  -1.143 H21 A1IIK 55 
A1IIK H22 H22 H 0 1 N N N N N N -44.449 28.827 20.121 -6.074  1.084  -2.546 H22 A1IIK 56 
A1IIK H23 H23 H 0 1 N N N N N N -44.187 29.109 23.114 -5.326  0.611  0.375  H23 A1IIK 57 
A1IIK H24 H24 H 0 1 N N N N N N -42.094 30.235 21.190 -3.962  -0.277 -2.209 H24 A1IIK 58 
A1IIK H25 H25 H 0 1 N N N N N N -42.098 30.291 22.985 -3.392  -0.576 -0.547 H25 A1IIK 59 
A1IIK H26 H26 H 0 1 N N N N N N -42.738 27.748 20.995 -6.434  -1.099 -1.726 H26 A1IIK 60 
A1IIK H28 H28 H 0 1 N N N N N N -44.416 24.189 23.199 -9.137  -1.847 1.820  H28 A1IIK 61 
A1IIK H29 H29 H 0 1 N N N N N N -43.697 23.478 21.714 -10.117 -2.370 0.382  H29 A1IIK 62 
A1IIK H30 H30 H 0 1 N N N N N N -42.481 23.261 24.355 -9.177  -4.633 0.450  H30 A1IIK 63 
A1IIK H31 H31 H 0 1 N N N N N N -41.562 23.085 22.822 -8.915  -4.257 2.208  H31 A1IIK 64 
A1IIK H32 H32 H 0 1 N N N N N N -41.798 40.609 21.110 9.799   -2.275 -2.093 H32 A1IIK 65 
A1IIK H33 H33 H 0 1 N N N N N N -41.452 38.998 21.826 9.826   -3.147 -0.542 H33 A1IIK 66 
A1IIK H34 H34 H 0 1 N N N N N N -42.876 39.940 22.382 9.529   -4.034 -2.056 H34 A1IIK 67 
# 
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 
A1IIK C15 C16 SING N N 1  
A1IIK C15 N6  SING N N 2  
A1IIK C16 C17 SING N N 3  
A1IIK C17 C18 SING N N 4  
A1IIK N7  C18 SING N N 5  
A1IIK N7  C20 SING N N 6  
A1IIK C25 O1  SING N N 7  
A1IIK N6  C19 SING N N 8  
A1IIK N6  C12 SING N N 9  
A1IIK C19 C18 SING N N 10 
A1IIK C21 C20 SING N N 11 
A1IIK C21 C22 SING N N 12 
A1IIK C21 C24 SING N N 13 
A1IIK C22 C23 SING N N 14 
A1IIK C11 C12 DOUB N N 15 
A1IIK C11 C10 SING N N 16 
A1IIK O1  C2  SING N N 17 
A1IIK C12 C13 SING N N 18 
A1IIK C23 C24 SING N N 19 
A1IIK O2  C10 DOUB N N 20 
A1IIK C10 N5  SING N N 21 
A1IIK C2  C3  DOUB Y N 22 
A1IIK C2  C1  SING Y N 23 
A1IIK C13 C14 DOUB N N 24 
A1IIK C3  C4  SING Y N 25 
A1IIK C1  N1  DOUB Y N 26 
A1IIK N5  C14 SING N N 27 
A1IIK N5  C8  SING N N 28 
A1IIK C7  C6  DOUB Y N 29 
A1IIK C7  N4  SING Y N 30 
A1IIK C4  C6  SING N N 31 
A1IIK C4  C5  DOUB Y N 32 
A1IIK N1  C5  SING Y N 33 
A1IIK C6  N2  SING Y N 34 
A1IIK C8  N4  SING N N 35 
A1IIK C8  C9  SING N N 36 
A1IIK N4  N3  SING Y N 37 
A1IIK N2  N3  DOUB Y N 38 
A1IIK C1  H1  SING N N 39 
A1IIK C5  H2  SING N N 40 
A1IIK C20 H3  SING N N 41 
A1IIK C20 H4  SING N N 42 
A1IIK C3  H5  SING N N 43 
A1IIK C21 H6  SING N N 44 
A1IIK C9  H7  SING N N 45 
A1IIK C9  H8  SING N N 46 
A1IIK C9  H9  SING N N 47 
A1IIK C14 H10 SING N N 48 
A1IIK C13 H11 SING N N 49 
A1IIK C11 H12 SING N N 50 
A1IIK C8  H13 SING N N 51 
A1IIK C24 H14 SING N N 52 
A1IIK C24 H15 SING N N 53 
A1IIK C15 H16 SING N N 54 
A1IIK C15 H17 SING N N 55 
A1IIK C7  H18 SING N N 56 
A1IIK C16 H19 SING N N 57 
A1IIK C16 H20 SING N N 58 
A1IIK C17 H21 SING N N 59 
A1IIK C17 H22 SING N N 60 
A1IIK C18 H23 SING N N 61 
A1IIK C19 H24 SING N N 62 
A1IIK C19 H25 SING N N 63 
A1IIK N7  H26 SING N N 64 
A1IIK C22 H28 SING N N 65 
A1IIK C22 H29 SING N N 66 
A1IIK C23 H30 SING N N 67 
A1IIK C23 H31 SING N N 68 
A1IIK C25 H32 SING N N 69 
A1IIK C25 H33 SING N N 70 
A1IIK C25 H34 SING N N 71 
# 
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 
A1IIK InChI            InChI                1.06  "InChI=1S/C25H33N7O2/c1-18(32-17-24(28-29-32)20-11-23(34-2)15-26-14-20)31-10-8-22(12-25(31)33)30-9-4-7-21(16-30)27-13-19-5-3-6-19/h8,10-12,14-15,17-19,21,27H,3-7,9,13,16H2,1-2H3/t18-,21-/m1/s1" 
A1IIK InChIKey         InChI                1.06  BLQHZTVKQVIIIR-WIYYLYMNSA-N                                                                                                                                                                       
A1IIK SMILES_CANONICAL CACTVS               3.385 "COc1cncc(c1)c2cn(nn2)[C@H](C)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CCC5"                                                                                                                               
A1IIK SMILES           CACTVS               3.385 "COc1cncc(c1)c2cn(nn2)[CH](C)N3C=CC(=CC3=O)N4CCC[CH](C4)NCC5CCC5"                                                                                                                                 
A1IIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](n1cc(nn1)c2cc(cnc2)OC)N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CCC5"                                                                                                                              
A1IIK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(n1cc(nn1)c2cc(cnc2)OC)N3C=CC(=CC3=O)N4CCCC(C4)NCC5CCC5"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IIK 
_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-(cyclobutylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(5-methoxypyridin-3-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 
A1IIK "Create component" 2024-07-17 PDBE 
A1IIK "Initial release"  2025-02-12 RCSB 
# 
