data_A1I52
# 
_chem_comp.id                                    A1I52 
_chem_comp.name                                  "~{N}-[(1~{S},2~{S})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H31 Cl2 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-12 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        601.496 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I52 
_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        9QFU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1I52 C1  C1  C  0 1 N N N N N N 22.576 -33.404 -19.056 4.356  -0.957 -3.385 C1  A1I52 1  
A1I52 C2  C2  C  0 1 N N N N N N 21.466 -33.362 -18.081 3.975  -0.359 -2.028 C2  A1I52 2  
A1I52 C3  C3  C  0 1 N N N N N N 20.226 -32.755 -18.696 4.265  -1.377 -0.923 C3  A1I52 3  
A1I52 C4  C4  C  0 1 N N S N N N 19.067 -32.641 -17.737 3.885  -0.779 0.433  C4  A1I52 4  
A1I52 C5  C5  C  0 1 N N N N N N 18.745 -34.359 -16.022 4.442  1.585  0.243  C5  A1I52 5  
A1I52 C6  C6  C  0 1 Y N N N N N 18.427 -35.789 -15.743 5.317  2.739  0.535  C6  A1I52 6  
A1I52 C7  C7  C  0 1 Y N N N N N 19.248 -36.588 -14.936 4.997  4.005  0.039  C7  A1I52 7  
A1I52 C8  C8  C  0 1 Y N N N N N 18.894 -37.900 -14.650 5.818  5.077  0.315  C8  A1I52 8  
A1I52 C11 C9  C  0 1 Y N N N N N 17.267 -36.338 -16.293 6.464  2.569  1.313  C11 A1I52 9  
A1I52 C12 C10 C  0 1 N N S N N N 17.806 -31.857 -18.260 4.056  -1.839 1.523  C12 A1I52 10 
A1I52 C15 C11 C  0 1 N N N N N N 14.003 -32.716 -15.227 0.129  -4.925 1.878  C15 A1I52 11 
A1I52 C16 C12 C  0 1 Y N N N N N 12.768 -31.855 -15.356 -1.025 -4.327 1.115  C16 A1I52 12 
A1I52 C17 C13 C  0 1 Y N N N N N 12.562 -30.782 -14.485 -1.410 -4.874 -0.095 C17 A1I52 13 
A1I52 C18 C14 C  0 1 Y N N N N N 11.417 -30.007 -14.560 -2.467 -4.328 -0.797 C18 A1I52 14 
A1I52 C19 C15 C  0 1 Y N N N N N 10.417 -30.345 -15.464 -3.143 -3.229 -0.286 C19 A1I52 15 
A1I52 C21 C16 C  0 1 N N N N N N 6.977  -29.210 -15.783 -5.971 -1.096 -1.300 C21 A1I52 16 
A1I52 C23 C17 C  0 1 Y N N N N N 4.539  -28.916 -16.212 -7.727 -0.090 0.174  C23 A1I52 17 
A1I52 C24 C18 C  0 1 Y N N N N N 3.403  -28.979 -16.996 -8.352 1.001  0.746  C24 A1I52 18 
A1I52 C27 C19 C  0 1 Y N N N N N 5.822  -29.957 -17.945 -6.214 1.372  -0.969 C27 A1I52 19 
A1I52 N   N1  N  0 1 N N N N N N 24.967 -33.806 -19.442 4.431  -0.513 -5.792 N   A1I52 20 
A1I52 C   C20 C  0 1 N N N N N N 23.879 -33.906 -18.455 4.066  0.061  -4.490 C   A1I52 21 
A1I52 O   O1  O  0 1 N N N N N N 18.919 -33.563 -15.102 3.441  1.737  -0.431 O   A1I52 22 
A1I52 CL  CL1 CL 0 0 N N N N N N 2.031  -29.613 -19.202 -8.696 3.652  1.178  CL  A1I52 23 
A1I52 CL1 CL2 CL 0 0 N N N N N N 4.744  -30.828 -20.258 -6.287 4.071  -0.763 CL1 A1I52 24 
A1I52 N1  N2  N  0 1 N N N N N N 18.765 -33.998 -17.314 4.753  0.365  0.723  N1  A1I52 25 
A1I52 O1  O2  O  0 1 N N N N N N 18.294 -30.581 -18.536 5.388  -2.354 1.481  O1  A1I52 26 
A1I52 N2  N3  N  0 1 Y N N N N N 17.005 -30.886 -16.136 3.163  -3.883 0.383  N2  A1I52 27 
A1I52 O2  O3  O  0 1 Y N N N N N 15.875 -31.177 -15.300 2.217  -4.638 0.459  O2  A1I52 28 
A1I52 N3  N4  N  0 1 Y N N N N N 15.761 -32.558 -17.010 1.949  -3.188 1.992  N3  A1I52 29 
A1I52 O3  O4  O  0 1 N N N N N N 9.288  -29.546 -15.416 -4.184 -2.690 -0.974 O3  A1I52 30 
A1I52 C9  C21 C  0 1 Y N N N N N 17.727 -38.395 -15.201 6.958  4.902  1.083  C9  A1I52 31 
A1I52 C10 C22 C  0 1 Y N N N N N 16.894 -37.640 -16.007 7.278  3.648  1.583  C10 A1I52 32 
A1I52 C13 C23 C  0 1 Y N N N N N 16.866 -31.745 -17.107 3.076  -2.960 1.293  C13 A1I52 33 
A1I52 C14 C24 C  0 1 Y N N N N N 15.208 -32.164 -15.911 1.411  -4.256 1.454  C14 A1I52 34 
A1I52 C20 C25 C  0 1 N N N N N N 8.125  -30.042 -16.084 -4.834 -1.561 -0.388 C20 A1I52 35 
A1I52 C22 C26 C  0 1 Y N N N N N 5.769  -29.375 -16.680 -6.656 0.095  -0.681 C22 A1I52 36 
A1I52 C25 C27 C  0 1 Y N N N N N 3.470  -29.536 -18.246 -7.911 2.281  0.459  C25 A1I52 37 
A1I52 C26 C28 C  0 1 Y N N N N N 4.677  -30.044 -18.718 -6.842 2.467  -0.401 C26 A1I52 38 
A1I52 C28 C29 C  0 1 Y N N N N N 10.590 -31.436 -16.319 -2.756 -2.683 0.929  C28 A1I52 39 
A1I52 C29 C30 C  0 1 Y N N N N N 11.755 -32.187 -16.249 -1.701 -3.236 1.629  C29 A1I52 40 
A1I52 F   F1  F  0 1 N N N N N N 17.402 -39.685 -14.973 7.759  5.957  1.350  F   A1I52 41 
A1I52 H1  H1  H  0 1 N N N N N N 22.739 -32.388 -19.445 5.417  -1.205 -3.388 H1  A1I52 42 
A1I52 H2  H2  H  0 1 N N N N N N 22.291 -34.072 -19.882 3.771  -1.860 -3.560 H2  A1I52 43 
A1I52 H3  H3  H  0 1 N N N N N N 21.239 -34.386 -17.751 4.560  0.544  -1.853 H3  A1I52 44 
A1I52 H4  H4  H  0 1 N N N N N N 21.771 -32.756 -17.215 2.914  -0.111 -2.025 H4  A1I52 45 
A1I52 H5  H5  H  0 1 N N N N N N 20.476 -31.747 -19.060 3.680  -2.280 -1.099 H5  A1I52 46 
A1I52 H6  H6  H  0 1 N N N N N N 19.915 -33.384 -19.543 5.326  -1.625 -0.926 H6  A1I52 47 
A1I52 H7  H7  H  0 1 N N N N N N 19.430 -32.090 -16.857 2.846  -0.449 0.407  H7  A1I52 48 
A1I52 H8  H8  H  0 1 N N N N N N 20.163 -36.180 -14.533 4.109  4.142  -0.560 H8  A1I52 49 
A1I52 H9  H9  H  0 1 N N N N N N 19.513 -38.516 -14.015 5.571  6.057  -0.069 H9  A1I52 50 
A1I52 H10 H10 H  0 1 N N N N N N 16.653 -35.739 -16.950 6.714  1.593  1.703  H10 A1I52 51 
A1I52 H11 H11 H  0 1 N N N N N N 17.352 -32.363 -19.125 3.871  -1.389 2.499  H11 A1I52 52 
A1I52 H12 H12 H  0 1 N N N N N N 13.782 -33.703 -15.660 -0.025 -4.773 2.946  H12 A1I52 53 
A1I52 H13 H13 H  0 1 N N N N N N 14.235 -32.829 -14.158 0.189  -5.993 1.667  H13 A1I52 54 
A1I52 H14 H14 H  0 1 N N N N N N 13.309 -30.553 -13.740 -0.883 -5.729 -0.493 H14 A1I52 55 
A1I52 H15 H15 H  0 1 N N N N N N 11.302 -29.145 -13.920 -2.767 -4.755 -1.743 H15 A1I52 56 
A1I52 H16 H16 H  0 1 N N N N N N 7.299  -28.160 -15.846 -5.566 -0.818 -2.273 H16 A1I52 57 
A1I52 H17 H17 H  0 1 N N N N N N 6.662  -29.435 -14.753 -6.691 -1.905 -1.424 H17 A1I52 58 
A1I52 H18 H18 H  0 1 N N N N N N 4.473  -28.503 -15.216 -8.071 -1.089 0.398  H18 A1I52 59 
A1I52 H19 H19 H  0 1 N N N N N N 2.466  -28.591 -16.625 -9.186 0.855  1.417  H19 A1I52 60 
A1I52 H20 H20 H  0 1 N N N N N N 6.758  -30.341 -18.323 -5.377 1.517  -1.637 H20 A1I52 61 
A1I52 H21 H21 H  0 1 N N N N N N 25.818 -34.139 -19.036 3.950  -1.386 -5.950 H21 A1I52 62 
A1I52 H22 H22 H  0 1 N N N N N N 24.742 -34.360 -20.244 4.249  0.140  -6.539 H22 A1I52 63 
A1I52 H24 H24 H  0 1 N N N N N N 23.758 -34.957 -18.153 3.005  0.309  -4.486 H24 A1I52 64 
A1I52 H25 H25 H  0 1 N N N N N N 24.131 -33.297 -17.574 4.651  0.964  -4.314 H25 A1I52 65 
A1I52 H26 H26 H  0 1 N N N N N N 18.565 -34.687 -18.011 5.551  0.244  1.260  H26 A1I52 66 
A1I52 H27 H27 H  0 1 N N N N N N 17.588 -30.035 -18.861 5.622  -2.770 0.640  H27 A1I52 67 
A1I52 H28 H28 H  0 1 N N N N N N 15.978 -38.055 -16.402 8.165  3.518  2.184  H28 A1I52 68 
A1I52 H29 H29 H  0 1 N N N N N N 7.925  -31.070 -15.749 -4.114 -0.751 -0.264 H29 A1I52 69 
A1I52 H30 H30 H  0 1 N N N N N N 8.301  -30.038 -17.170 -5.239 -1.839 0.585  H30 A1I52 70 
A1I52 H31 H31 H  0 1 N N N N N N 9.820  -31.694 -17.031 -3.283 -1.830 1.330  H31 A1I52 71 
A1I52 H32 H32 H  0 1 N N N N N N 11.877 -33.042 -16.898 -1.399 -2.811 2.575  H32 A1I52 72 
# 
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 
A1I52 CL1 C26 SING N N 1  
A1I52 N   C   SING N N 2  
A1I52 CL  C25 SING N N 3  
A1I52 C1  C   SING N N 4  
A1I52 C1  C2  SING N N 5  
A1I52 C26 C25 DOUB Y N 6  
A1I52 C26 C27 SING Y N 7  
A1I52 C3  C2  SING N N 8  
A1I52 C3  C4  SING N N 9  
A1I52 O1  C12 SING N N 10 
A1I52 C12 C4  SING N N 11 
A1I52 C12 C13 SING N N 12 
A1I52 C25 C24 SING Y N 13 
A1I52 C27 C22 DOUB Y N 14 
A1I52 C4  N1  SING N N 15 
A1I52 N1  C5  SING N N 16 
A1I52 C13 N3  SING Y N 17 
A1I52 C13 N2  DOUB Y N 18 
A1I52 N3  C14 DOUB Y N 19 
A1I52 C24 C23 DOUB Y N 20 
A1I52 C22 C23 SING Y N 21 
A1I52 C22 C21 SING N N 22 
A1I52 C28 C29 DOUB Y N 23 
A1I52 C28 C19 SING Y N 24 
A1I52 C11 C10 DOUB Y N 25 
A1I52 C11 C6  SING Y N 26 
A1I52 C29 C16 SING Y N 27 
A1I52 N2  O2  SING Y N 28 
A1I52 C20 C21 SING N N 29 
A1I52 C20 O3  SING N N 30 
A1I52 C5  C6  SING N N 31 
A1I52 C5  O   DOUB N N 32 
A1I52 C10 C9  SING Y N 33 
A1I52 C14 O2  SING Y N 34 
A1I52 C14 C15 SING N N 35 
A1I52 C6  C7  DOUB Y N 36 
A1I52 C19 O3  SING N N 37 
A1I52 C19 C18 DOUB Y N 38 
A1I52 C16 C15 SING N N 39 
A1I52 C16 C17 DOUB Y N 40 
A1I52 C9  F   SING N N 41 
A1I52 C9  C8  DOUB Y N 42 
A1I52 C7  C8  SING Y N 43 
A1I52 C18 C17 SING Y N 44 
A1I52 C1  H1  SING N N 45 
A1I52 C1  H2  SING N N 46 
A1I52 C2  H3  SING N N 47 
A1I52 C2  H4  SING N N 48 
A1I52 C3  H5  SING N N 49 
A1I52 C3  H6  SING N N 50 
A1I52 C4  H7  SING N N 51 
A1I52 C7  H8  SING N N 52 
A1I52 C8  H9  SING N N 53 
A1I52 C11 H10 SING N N 54 
A1I52 C12 H11 SING N N 55 
A1I52 C15 H12 SING N N 56 
A1I52 C15 H13 SING N N 57 
A1I52 C17 H14 SING N N 58 
A1I52 C18 H15 SING N N 59 
A1I52 C21 H16 SING N N 60 
A1I52 C21 H17 SING N N 61 
A1I52 C23 H18 SING N N 62 
A1I52 C24 H19 SING N N 63 
A1I52 C27 H20 SING N N 64 
A1I52 N   H21 SING N N 65 
A1I52 N   H22 SING N N 66 
A1I52 C   H24 SING N N 67 
A1I52 C   H25 SING N N 68 
A1I52 N1  H26 SING N N 69 
A1I52 O1  H27 SING N N 70 
A1I52 C10 H28 SING N N 71 
A1I52 C20 H29 SING N N 72 
A1I52 C20 H30 SING N N 73 
A1I52 C28 H31 SING N N 74 
A1I52 C29 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 
A1I52 InChI            InChI                1.06  "InChI=1S/C30H31Cl2FN4O4/c31-24-13-6-20(17-25(24)32)14-16-40-23-11-4-19(5-12-23)18-27-36-29(37-41-27)28(38)26(3-1-2-15-34)35-30(39)21-7-9-22(33)10-8-21/h4-13,17,26,28,38H,1-3,14-16,18,34H2,(H,35,39)/t26-,28-/m0/s1" 
A1I52 InChIKey         InChI                1.06  VDZJQCQLVMCFBD-XCZPVHLTSA-N                                                                                                                                                                                            
A1I52 SMILES_CANONICAL CACTVS               3.385 "NCCCC[C@H](NC(=O)c1ccc(F)cc1)[C@H](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2"                                                                                                                                         
A1I52 SMILES           CACTVS               3.385 "NCCCC[CH](NC(=O)c1ccc(F)cc1)[CH](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2"                                                                                                                                           
A1I52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2nc(no2)[C@H]([C@H](CCCCN)NC(=O)c3ccc(cc3)F)O)OCCc4ccc(c(c4)Cl)Cl"                                                                                                                                         
A1I52 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2nc(no2)C(C(CCCCN)NC(=O)c3ccc(cc3)F)O)OCCc4ccc(c(c4)Cl)Cl"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I52 
_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        "~{N}-[(1~{S},2~{S})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-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 
A1I52 "Create component" 2025-03-12 PDBE 
A1I52 "Modify PCM"       2025-03-12 PDBE 
A1I52 "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1I52 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
