data_A1I4Z
# 
_chem_comp.id                                    A1I4Z 
_chem_comp.name                                  "4-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methyl-pyrazol-4-yl]phenyl]methylamino]methyl]-~{N}-methyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H32 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-27 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        520.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4Z 
_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        9Q9O 
_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 
A1I4Z N1  N1  N 0 1 N N N N N N 22.677 -7.494  31.381 8.948  1.373  -1.582 N1  A1I4Z 1  
A1I4Z N3  N2  N 0 1 Y N N N N N 21.440 -7.605  36.616 -2.026 -4.051 -0.683 N3  A1I4Z 2  
A1I4Z C4  C1  C 0 1 Y N N N N N 20.030 -7.386  32.628 5.838  2.153  0.288  C4  A1I4Z 3  
A1I4Z C5  C2  C 0 1 Y N N N N N 18.674 -7.358  32.923 4.934  1.545  1.134  C5  A1I4Z 4  
A1I4Z C6  C3  C 0 1 Y N N N N N 17.905 -8.506  32.785 5.106  0.222  1.500  C6  A1I4Z 5  
A1I4Z C7  C4  C 0 1 N N N N N N 16.437 -8.485  33.131 4.114  -0.436 2.424  C7  A1I4Z 6  
A1I4Z C8  C5  C 0 1 N N N N N N 16.154 -9.172  35.449 2.052  -1.703 2.503  C8  A1I4Z 7  
A1I4Z C10 C6  C 0 1 Y N N N N N 17.846 -7.442  36.122 1.098  -3.624 1.214  C10 A1I4Z 8  
A1I4Z C13 C7  C 0 1 Y N N N N N 22.085 -6.602  35.977 -1.866 -4.614 -1.923 C13 A1I4Z 9  
A1I4Z C15 C8  C 0 1 Y N N N N N 22.273 -8.086  37.560 -3.340 -4.169 -0.359 C15 A1I4Z 10 
A1I4Z C17 C9  C 0 1 Y N N N N N 20.909 -10.407 35.935 -2.366 -1.366 0.203  C17 A1I4Z 11 
A1I4Z C20 C10 C 0 1 Y N N N N N 25.097 -10.635 34.904 -5.453 1.855  0.479  C20 A1I4Z 12 
A1I4Z C21 C11 C 0 1 Y N N N N N 25.818 -10.517 33.719 -6.059 2.231  -0.706 C21 A1I4Z 13 
A1I4Z C22 C12 C 0 1 Y N N N N N 26.681 -9.455  33.498 -6.077 3.560  -1.082 C22 A1I4Z 14 
A1I4Z C24 C13 C 0 1 N N N N N N 27.503 -6.224  34.931 -4.875 6.756  0.247  C24 A1I4Z 15 
A1I4Z C26 C14 C 0 1 Y N N N N N 25.272 -9.656  35.877 -4.863 2.807  1.289  C26 A1I4Z 16 
A1I4Z C28 C15 C 0 1 N N N N N N 19.662 -12.678 36.641 -1.968 -1.202 -2.359 C28 A1I4Z 17 
A1I4Z C1  C16 C 0 1 N N N N N N 24.055 -7.422  30.920 9.910  2.011  -2.484 C1  A1I4Z 18 
A1I4Z C2  C17 C 0 1 N N N N N N 22.098 -8.629  31.817 7.899  2.075  -1.109 C2  A1I4Z 19 
A1I4Z O1  O1  O 0 1 N N N N N N 22.708 -9.705  31.908 7.753  3.238  -1.428 O1  A1I4Z 20 
A1I4Z C3  C18 C 0 1 Y N N N N N 20.635 -8.559  32.172 6.926  1.429  -0.203 C3  A1I4Z 21 
A1I4Z N2  N3  N 0 1 N N N N N N 16.064 -9.570  34.041 3.040  -1.050 1.633  N2  A1I4Z 22 
A1I4Z C9  C19 C 0 1 Y N N N N N 17.552 -8.759  35.811 0.968  -2.320 1.657  C9  A1I4Z 23 
A1I4Z C11 C20 C 0 1 Y N N N N N 19.140 -7.071  36.399 0.109  -4.199 0.438  C11 A1I4Z 24 
A1I4Z C12 C21 C 0 1 Y N N N N N 20.132 -8.029  36.342 -1.023 -3.470 0.104  C12 A1I4Z 25 
A1I4Z C14 C22 C 0 1 Y N N N N N 23.292 -6.519  36.556 -3.078 -5.052 -2.312 C14 A1I4Z 26 
A1I4Z N4  N4  N 0 1 Y N N N N N 23.419 -7.453  37.559 -3.958 -4.769 -1.339 N4  A1I4Z 27 
A1I4Z C16 C23 C 0 1 Y N N N N N 19.871 -9.365  36.038 -1.159 -2.154 0.556  C16 A1I4Z 28 
A1I4Z C18 C24 C 0 1 Y N N N N N 22.194 -10.218 35.484 -3.320 -0.920 1.071  C18 A1I4Z 29 
A1I4Z N5  N5  N 0 1 Y N N N N N 22.799 -11.434 35.513 -4.240 -0.244 0.354  N5  A1I4Z 30 
A1I4Z C19 C25 C 0 1 N N N N N N 24.163 -11.805 35.128 -5.440 0.405  0.890  C19 A1I4Z 31 
A1I4Z C23 C26 C 0 1 Y N N N N N 26.826 -8.485  34.477 -5.486 4.517  -0.270 C23 A1I4Z 32 
A1I4Z O2  O2  O 0 1 N N N N N N 27.695 -7.456  34.238 -5.503 5.826  -0.638 O2  A1I4Z 33 
A1I4Z C25 C27 C 0 1 Y N N N N N 26.121 -8.584  35.671 -4.879 4.137  0.918  C25 A1I4Z 34 
A1I4Z N6  N6  N 0 1 Y N N N N N 21.956 -12.428 35.933 -3.851 -0.268 -0.991 N6  A1I4Z 35 
A1I4Z C27 C28 C 0 1 Y N N N N N 20.797 -11.819 36.176 -2.733 -0.937 -1.087 C27 A1I4Z 36 
A1I4Z C29 C29 C 0 1 Y N N N N N 18.562 -9.706  35.761 -0.152 -1.582 1.328  C29 A1I4Z 37 
A1I4Z C30 C30 C 0 1 Y N N N N N 18.520 -9.683  32.361 6.185  -0.500 1.021  C30 A1I4Z 38 
A1I4Z C31 C31 C 0 1 Y N N N N N 19.870 -9.714  32.055 7.090  0.093  0.166  C31 A1I4Z 39 
A1I4Z H4  H1  H 0 1 N N N N N N 22.131 -6.656  31.374 9.065  0.444  -1.327 H4  A1I4Z 40 
A1I4Z H5  H2  H 0 1 N N N N N N 20.623 -6.492  32.752 5.703  3.186  0.003  H5  A1I4Z 41 
A1I4Z H6  H3  H 0 1 N N N N N N 18.216 -6.440  33.261 4.089  2.102  1.511  H6  A1I4Z 42 
A1I4Z H7  H4  H 0 1 N N N N N N 16.201 -7.524  33.611 4.618  -1.205 3.011  H7  A1I4Z 43 
A1I4Z H8  H5  H 0 1 N N N N N N 15.854 -8.585  32.204 3.690  0.312  3.094  H8  A1I4Z 44 
A1I4Z H10 H6  H 0 1 N N N N N N 15.473 -8.326  35.627 2.542  -2.480 3.089  H10 A1I4Z 45 
A1I4Z H11 H7  H 0 1 N N N N N N 15.856 -10.021 36.081 1.614  -0.963 3.173  H11 A1I4Z 46 
A1I4Z H12 H8  H 0 1 N N N N N N 17.057 -6.705  36.147 1.978  -4.194 1.472  H12 A1I4Z 47 
A1I4Z H14 H9  H 0 1 N N N N N N 21.707 -5.994  35.168 -0.945 -4.689 -2.481 H14 A1I4Z 48 
A1I4Z H16 H10 H 0 1 N N N N N N 22.026 -8.893  38.234 -3.796 -3.824 0.557  H16 A1I4Z 49 
A1I4Z H20 H11 H 0 1 N N N N N N 25.702 -11.271 32.954 -6.519 1.485  -1.337 H20 A1I4Z 50 
A1I4Z H21 H12 H 0 1 N N N N N N 27.234 -9.384  32.573 -6.550 3.853  -2.007 H21 A1I4Z 51 
A1I4Z H24 H13 H 0 1 N N N N N N 28.280 -5.507  34.628 -5.365 6.719  1.220  H24 A1I4Z 52 
A1I4Z H22 H14 H 0 1 N N N N N N 26.512 -5.816  34.685 -3.823 6.497  0.359  H22 A1I4Z 53 
A1I4Z H23 H15 H 0 1 N N N N N N 27.569 -6.399  36.015 -4.960 7.762  -0.165 H23 A1I4Z 54 
A1I4Z H26 H16 H 0 1 N N N N N N 24.735 -9.735  36.811 -4.390 2.510  2.214  H26 A1I4Z 55 
A1I4Z H28 H17 H 0 1 N N N N N N 19.996 -13.724 36.707 -2.376 -2.085 -2.850 H28 A1I4Z 56 
A1I4Z H29 H18 H 0 1 N N N N N N 19.327 -12.337 37.632 -2.057 -0.343 -3.023 H29 A1I4Z 57 
A1I4Z H27 H19 H 0 1 N N N N N N 18.829 -12.603 35.926 -0.917 -1.372 -2.122 H27 A1I4Z 58 
A1I4Z H1  H20 H 0 1 N N N N N N 24.288 -6.390  30.618 10.682 1.293  -2.759 H1  A1I4Z 59 
A1I4Z H2  H21 H 0 1 N N N N N N 24.730 -7.727  31.733 9.394  2.351  -3.383 H2  A1I4Z 60 
A1I4Z H3  H22 H 0 1 N N N N N N 24.189 -8.094  30.060 10.368 2.864  -1.983 H3  A1I4Z 61 
A1I4Z H9  H23 H 0 1 N N N N N N 15.123 -9.845  33.844 2.599  -0.370 1.032  H33 A1I4Z 62 
A1I4Z H13 H25 H 0 1 N N N N N N 19.376 -6.049  36.656 0.217  -5.216 0.092  H13 A1I4Z 63 
A1I4Z H15 H26 H 0 1 N N N N N N 24.060 -5.815  36.273 -3.304 -5.547 -3.245 H15 A1I4Z 64 
A1I4Z H17 H27 H 0 1 N N N N N N 22.636 -9.285  35.168 -3.336 -1.081 2.139  H17 A1I4Z 65 
A1I4Z H18 H28 H 0 1 N N N N N N 24.586 -12.433 35.926 -5.435 0.335  1.977  H18 A1I4Z 66 
A1I4Z H19 H29 H 0 1 N N N N N N 24.110 -12.385 34.195 -6.327 -0.092 0.497  H19 A1I4Z 67 
A1I4Z H25 H30 H 0 1 N N N N N N 26.236 -7.828  36.434 -4.419 4.881  1.552  H25 A1I4Z 68 
A1I4Z H30 H31 H 0 1 N N N N N N 18.322 -10.726 35.501 -0.250 -0.564 1.676  H30 A1I4Z 69 
A1I4Z H31 H32 H 0 1 N N N N N N 17.934 -10.585 32.270 6.314  -1.533 1.311  H31 A1I4Z 70 
A1I4Z H32 H33 H 0 1 N N N N N N 20.328 -10.635 31.726 7.930  -0.473 -0.211 H32 A1I4Z 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 
A1I4Z C1  N1  SING N N 1  
A1I4Z N1  C2  SING N N 2  
A1I4Z C2  O1  DOUB N N 3  
A1I4Z C2  C3  SING N N 4  
A1I4Z C3  C4  DOUB Y N 5  
A1I4Z C4  C5  SING Y N 6  
A1I4Z C5  C6  DOUB Y N 7  
A1I4Z C6  C7  SING N N 8  
A1I4Z C7  N2  SING N N 9  
A1I4Z N2  C8  SING N N 10 
A1I4Z C8  C9  SING N N 11 
A1I4Z C9  C10 DOUB Y N 12 
A1I4Z C10 C11 SING Y N 13 
A1I4Z C11 C12 DOUB Y N 14 
A1I4Z C12 N3  SING N N 15 
A1I4Z N3  C13 SING Y N 16 
A1I4Z C13 C14 DOUB Y N 17 
A1I4Z C14 N4  SING Y N 18 
A1I4Z N4  C15 DOUB Y N 19 
A1I4Z C12 C16 SING Y N 20 
A1I4Z C16 C17 SING N N 21 
A1I4Z C17 C18 DOUB Y N 22 
A1I4Z C18 N5  SING Y N 23 
A1I4Z N5  C19 SING N N 24 
A1I4Z C19 C20 SING N N 25 
A1I4Z C20 C21 DOUB Y N 26 
A1I4Z C21 C22 SING Y N 27 
A1I4Z C22 C23 DOUB Y N 28 
A1I4Z C23 O2  SING N N 29 
A1I4Z O2  C24 SING N N 30 
A1I4Z C23 C25 SING Y N 31 
A1I4Z C25 C26 DOUB Y N 32 
A1I4Z N5  N6  SING Y N 33 
A1I4Z N6  C27 DOUB Y N 34 
A1I4Z C27 C28 SING N N 35 
A1I4Z C16 C29 DOUB Y N 36 
A1I4Z C6  C30 SING Y N 37 
A1I4Z C30 C31 DOUB Y N 38 
A1I4Z C3  C31 SING Y N 39 
A1I4Z C9  C29 SING Y N 40 
A1I4Z N3  C15 SING Y N 41 
A1I4Z C17 C27 SING Y N 42 
A1I4Z C20 C26 SING Y N 43 
A1I4Z N1  H4  SING N N 44 
A1I4Z C4  H5  SING N N 45 
A1I4Z C5  H6  SING N N 46 
A1I4Z C7  H7  SING N N 47 
A1I4Z C7  H8  SING N N 48 
A1I4Z C8  H10 SING N N 49 
A1I4Z C8  H11 SING N N 50 
A1I4Z C10 H12 SING N N 51 
A1I4Z C13 H14 SING N N 52 
A1I4Z C15 H16 SING N N 53 
A1I4Z C21 H20 SING N N 54 
A1I4Z C22 H21 SING N N 55 
A1I4Z C24 H24 SING N N 56 
A1I4Z C24 H22 SING N N 57 
A1I4Z C24 H23 SING N N 58 
A1I4Z C26 H26 SING N N 59 
A1I4Z C28 H28 SING N N 60 
A1I4Z C28 H29 SING N N 61 
A1I4Z C28 H27 SING N N 62 
A1I4Z C1  H1  SING N N 63 
A1I4Z C1  H2  SING N N 64 
A1I4Z C1  H3  SING N N 65 
A1I4Z N2  H9  SING N N 66 
A1I4Z C11 H13 SING N N 67 
A1I4Z C14 H15 SING N N 68 
A1I4Z C18 H17 SING N N 69 
A1I4Z C19 H18 SING N N 70 
A1I4Z C19 H19 SING N N 71 
A1I4Z C25 H25 SING N N 72 
A1I4Z C29 H30 SING N N 73 
A1I4Z C30 H31 SING N N 74 
A1I4Z C31 H32 SING N N 75 
# 
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 
A1I4Z InChI            InChI                1.06  "InChI=1S/C31H32N6O2/c1-22-29(20-37(35-22)19-24-6-11-27(39-3)12-7-24)28-16-25(8-13-30(28)36-15-14-33-21-36)18-34-17-23-4-9-26(10-5-23)31(38)32-2/h4-16,20-21,34H,17-19H2,1-3H3,(H,32,38)" 
A1I4Z InChIKey         InChI                1.06  BOWNAJGILQQXOM-UHFFFAOYSA-N                                                                                                                                                               
A1I4Z SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccc(CNCc2ccc(n3ccnc3)c(c2)c4cn(Cc5ccc(OC)cc5)nc4C)cc1"                                                                                                                          
A1I4Z SMILES           CACTVS               3.385 "CNC(=O)c1ccc(CNCc2ccc(n3ccnc3)c(c2)c4cn(Cc5ccc(OC)cc5)nc4C)cc1"                                                                                                                          
A1I4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)Cc2ccc(cc2)OC)c3cc(ccc3n4ccnc4)CNCc5ccc(cc5)C(=O)NC"                                                                                                                          
A1I4Z SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)Cc2ccc(cc2)OC)c3cc(ccc3n4ccnc4)CNCc5ccc(cc5)C(=O)NC"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1I4Z 
_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-[[[4-imidazol-1-yl-3-[1-[(4-methoxyphenyl)methyl]-3-methyl-pyrazol-4-yl]phenyl]methylamino]methyl]-~{N}-methyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I4Z "Create component" 2025-02-27 PDBE 
A1I4Z "Initial release"  2025-10-08 RCSB 
# 
