data_I1R
# 
_chem_comp.id                                    I1R 
_chem_comp.name                                  "4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H28 Cl F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-25 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        519.010 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1R 
_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        8PY3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
I1R C7   C1  C  0 1 N N N N N N -1.425 24.419 9.038  6.447   0.045  -0.300 C7   I1R 1  
I1R C6   C2  C  0 1 Y N N N N N -0.178 25.074 9.568  7.600   -0.905 -0.498 C6   I1R 2  
I1R C5   C3  C  0 1 Y N N N N N 0.444  26.058 8.803  7.371   -2.178 -0.986 C5   I1R 3  
I1R C4   C4  C  0 1 Y N N N N N 1.624  26.641 9.232  8.427   -3.050 -1.168 C4   I1R 4  
I1R C3   C5  C  0 1 Y N N N N N 2.193  26.249 10.431 9.714   -2.651 -0.863 C3   I1R 5  
I1R C2   C6  C  0 1 Y N N N N N 1.559  25.280 11.169 9.946   -1.377 -0.374 C2   I1R 6  
I1R C10  C7  C  0 1 N N N N N N 0.144  21.699 6.866  4.193   -1.324 0.905  C10  I1R 7  
I1R C11  C8  C  0 1 N N N N N N -1.102 20.861 6.597  3.264   -0.132 1.156  C11  I1R 8  
I1R C12  C9  C  0 1 N N S N N N -2.056 20.880 7.783  3.950   1.150  0.675  C12  I1R 9  
I1R C13  C10 C  0 1 N N N N N N -1.499 20.082 8.958  3.054   2.352  0.977  C13  I1R 10 
I1R C14  C11 C  0 1 Y N N N N N -1.198 18.683 8.633  1.787   2.251  0.167  C14  I1R 11 
I1R C16  C12 C  0 1 Y N N N N N -0.423 16.817 8.132  -0.180  1.829  -0.503 C16  I1R 12 
I1R C17  C13 C  0 1 Y N N N N N 0.548  15.781 7.751  -1.579  1.341  -0.576 C17  I1R 13 
I1R C18  C14 C  0 1 Y N N N N N 1.851  16.126 7.402  -2.131  0.642  0.497  C18  I1R 14 
I1R C19  C15 C  0 1 Y N N N N N 2.793  15.148 7.130  -3.433  0.194  0.429  C19  I1R 15 
I1R C20  C16 C  0 1 Y N N N N N 2.448  13.803 7.203  -4.195  0.439  -0.708 C20  I1R 16 
I1R C22  C17 C  0 1 N N N N N N 3.502  11.587 7.558  -6.276  -0.038 0.337  C22  I1R 17 
I1R C23  C18 C  0 1 Y N N N N N 4.604  10.694 7.083  -7.702  -0.413 0.247  C23  I1R 18 
I1R C24  C19 C  0 1 Y N N N N N 5.182  10.825 5.822  -8.262  -0.750 -0.987 C24  I1R 19 
I1R C25  C20 C  0 1 Y N N N N N 6.184  9.962  5.409  -9.594  -1.099 -1.065 C25  I1R 20 
I1R C26  C21 C  0 1 Y N N N N N 6.608  8.965  6.264  -10.376 -1.117 0.079  C26  I1R 21 
I1R C28  C22 C  0 1 Y N N N N N 6.056  8.813  7.518  -9.826  -0.783 1.305  C28  I1R 22 
I1R C29  C23 C  0 1 Y N N N N N 5.055  9.678  7.924  -8.495  -0.437 1.396  C29  I1R 23 
I1R C31  C24 C  0 1 Y N N N N N 1.146  13.455 7.549  -3.646  1.136  -1.778 C31  I1R 24 
I1R C32  C25 C  0 1 Y N N N N N 0.208  14.435 7.819  -2.345  1.585  -1.715 C32  I1R 25 
I1R C35  C26 C  0 1 N N N N N N -2.416 22.318 8.130  5.285   1.312  1.405  C35  I1R 26 
I1R C36  C27 C  0 1 Y N N N N N 0.390  24.676 10.785 8.887   -0.501 -0.198 C36  I1R 27 
I1R C37  C28 C  0 1 N N N N N N -0.297 23.661 11.667 9.138   0.889  0.328  C37  I1R 28 
I1R C9   C29 C  0 1 N N N N N N -0.227 23.090 7.327  5.521   -1.089 1.628  C9   I1R 29 
I1R F1   F1  F  0 1 N N N N N N 2.094  24.924 12.359 11.204  -0.985 -0.075 F1   I1R 30 
I1R N15  N1  N  0 1 Y N N N N N -0.087 18.148 8.261  0.674   1.666  0.533  N15  I1R 31 
I1R N21  N2  N  0 1 N N N N N N 3.413  12.796 6.952  -5.514  -0.016 -0.775 N21  I1R 32 
I1R N33  N3  N  0 1 Y N N N N N -1.669 16.545 8.407  0.460   2.493  -1.430 N33  I1R 33 
I1R N8   N4  N  0 1 N N N N N N -1.154 23.036 8.501  6.138   0.148  1.133  N8   I1R 34 
I1R O30  O1  O  0 1 N N N N N N 2.750  11.231 8.462  -5.790  0.250  1.413  O30  I1R 35 
I1R O34  O2  O  0 1 Y N N N N N -2.208 17.809 8.749  1.587   2.746  -1.059 O34  I1R 36 
I1R CL27 CL1 CL 0 0 N N N N N N 7.846  7.856  5.737  -12.052 -1.557 -0.027 CL27 I1R 37 
I1R H1   H1  H  0 1 N N N N N N -1.835 25.040 8.228  6.717   1.029  -0.685 H1   I1R 38 
I1R H2   H2  H  0 1 N N N N N N -2.161 24.346 9.852  5.574   -0.327 -0.835 H2   I1R 39 
I1R H3   H3  H  0 1 N N N N N N 0.002  26.369 7.868  6.365   -2.491 -1.224 H3   I1R 40 
I1R H4   H4  H  0 1 N N N N N N 2.100  27.402 8.631  8.246   -4.045 -1.549 H4   I1R 41 
I1R H5   H5  H  0 1 N N N N N N 3.114  26.695 10.778 10.540  -3.333 -1.004 H5   I1R 42 
I1R H6   H6  H  0 1 N N N N N N 0.745  21.210 7.647  3.728   -2.234 1.283  H6   I1R 43 
I1R H7   H7  H  0 1 N N N N N N 0.735  21.772 5.941  4.374   -1.426 -0.165 H7   I1R 44 
I1R H8   H8  H  0 1 N N N N N N -1.621 21.265 5.715  2.333   -0.275 0.607  H8   I1R 45 
I1R H9   H9  H  0 1 N N N N N N -0.798 19.822 6.400  3.052   -0.054 2.222  H9   I1R 46 
I1R H10  H10 H  0 1 N N N N N N -2.983 20.381 7.463  4.127   1.087  -0.398 H10  I1R 47 
I1R H11  H11 H  0 1 N N N N N N -0.572 20.566 9.298  2.806   2.364  2.038  H11  I1R 48 
I1R H12  H12 H  0 1 N N N N N N -2.240 20.098 9.771  3.579   3.271  0.716  H12  I1R 49 
I1R H13  H13 H  0 1 N N N N N N 2.130  17.168 7.343  -1.540  0.451  1.380  H13  I1R 50 
I1R H14  H14 H  0 1 N N N N N N 3.800  15.431 6.860  -3.861  -0.347 1.259  H14  I1R 51 
I1R H15  H15 H  0 1 N N N N N N 4.845  11.608 5.159  -7.653  -0.737 -1.879 H15  I1R 52 
I1R H16  H16 H  0 1 N N N N N N 6.628  10.068 4.430  -10.028 -1.360 -2.019 H16  I1R 53 
I1R H17  H17 H  0 1 N N N N N N 6.401  8.029  8.175  -10.441 -0.797 2.193  H17  I1R 54 
I1R H18  H18 H  0 1 N N N N N N 4.618  9.564  8.905  -8.066  -0.181 2.354  H18  I1R 55 
I1R H19  H19 H  0 1 N N N N N N 0.866  12.414 7.607  -4.240  1.325  -2.661 H19  I1R 56 
I1R H20  H20 H  0 1 N N N N N N -0.799 14.151 8.086  -1.920  2.130  -2.545 H20  I1R 57 
I1R H21  H21 H  0 1 N N N N N N -2.881 22.806 7.261  5.783   2.216  1.055  H21  I1R 58 
I1R H22  H22 H  0 1 N N N N N N -3.117 22.333 8.978  5.106   1.388  2.477  H22  I1R 59 
I1R H23  H23 H  0 1 N N N N N N 0.059  22.652 11.412 9.118   0.874  1.418  H23  I1R 60 
I1R H24  H24 H  0 1 N N N N N N -0.067 23.876 12.721 10.114  1.235  -0.013 H24  I1R 61 
I1R H25  H25 H  0 1 N N N N N N -1.384 23.716 11.511 8.364   1.562  -0.041 H25  I1R 62 
I1R H26  H26 H  0 1 N N N N N N 0.687  23.629 7.615  5.341   -1.002 2.699  H26  I1R 63 
I1R H27  H27 H  0 1 N N N N N N -0.722 23.622 6.502  6.190   -1.929 1.439  H27  I1R 64 
I1R H28  H28 H  0 1 N N N N N N 4.100  12.999 6.255  -5.881  -0.316 -1.621 H28  I1R 65 
# 
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 
I1R C25  C24 DOUB Y N 1  
I1R C25  C26 SING Y N 2  
I1R CL27 C26 SING N N 3  
I1R C24  C23 SING Y N 4  
I1R C26  C28 DOUB Y N 5  
I1R C11  C10 SING N N 6  
I1R C11  C12 SING N N 7  
I1R C10  C9  SING N N 8  
I1R N21  C20 SING N N 9  
I1R N21  C22 SING N N 10 
I1R C23  C22 SING N N 11 
I1R C23  C29 DOUB Y N 12 
I1R C19  C20 DOUB Y N 13 
I1R C19  C18 SING Y N 14 
I1R C20  C31 SING Y N 15 
I1R C9   N8  SING N N 16 
I1R C18  C17 DOUB Y N 17 
I1R C28  C29 SING Y N 18 
I1R C31  C32 DOUB Y N 19 
I1R C22  O30 DOUB N N 20 
I1R C17  C32 SING Y N 21 
I1R C17  C16 SING N N 22 
I1R C12  C35 SING N N 23 
I1R C12  C13 SING N N 24 
I1R C35  N8  SING N N 25 
I1R C16  N15 SING Y N 26 
I1R C16  N33 DOUB Y N 27 
I1R N15  C14 DOUB Y N 28 
I1R N33  O34 SING Y N 29 
I1R N8   C7  SING N N 30 
I1R C14  O34 SING Y N 31 
I1R C14  C13 SING N N 32 
I1R C5   C4  DOUB Y N 33 
I1R C5   C6  SING Y N 34 
I1R C7   C6  SING N N 35 
I1R C4   C3  SING Y N 36 
I1R C6   C36 DOUB Y N 37 
I1R C3   C2  DOUB Y N 38 
I1R C36  C2  SING Y N 39 
I1R C36  C37 SING N N 40 
I1R C2   F1  SING N N 41 
I1R C7   H1  SING N N 42 
I1R C7   H2  SING N N 43 
I1R C5   H3  SING N N 44 
I1R C4   H4  SING N N 45 
I1R C3   H5  SING N N 46 
I1R C10  H6  SING N N 47 
I1R C10  H7  SING N N 48 
I1R C11  H8  SING N N 49 
I1R C11  H9  SING N N 50 
I1R C12  H10 SING N N 51 
I1R C13  H11 SING N N 52 
I1R C13  H12 SING N N 53 
I1R C18  H13 SING N N 54 
I1R C19  H14 SING N N 55 
I1R C24  H15 SING N N 56 
I1R C25  H16 SING N N 57 
I1R C28  H17 SING N N 58 
I1R C29  H18 SING N N 59 
I1R C31  H19 SING N N 60 
I1R C32  H20 SING N N 61 
I1R C35  H21 SING N N 62 
I1R C35  H22 SING N N 63 
I1R C37  H23 SING N N 64 
I1R C37  H24 SING N N 65 
I1R C37  H25 SING N N 66 
I1R C9   H26 SING N N 67 
I1R C9   H27 SING N N 68 
I1R N21  H28 SING N N 69 
# 
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 
I1R InChI            InChI                1.06  "InChI=1S/C29H28ClFN4O2/c1-19-23(5-2-6-26(19)31)18-35-15-3-4-20(17-35)16-27-33-28(34-37-27)21-9-13-25(14-10-21)32-29(36)22-7-11-24(30)12-8-22/h2,5-14,20H,3-4,15-18H2,1H3,(H,32,36)/t20-/m0/s1" 
I1R InChIKey         InChI                1.06  USLQGCUXEGLWGH-FQEVSTJZSA-N                                                                                                                                                                     
I1R SMILES_CANONICAL CACTVS               3.385 "Cc1c(F)cccc1CN2CCC[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4"                                                                                                                             
I1R SMILES           CACTVS               3.385 "Cc1c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4"                                                                                                                              
I1R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1F)CN2CCC[C@H](C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl"                                                                                                                             
I1R SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1F)CN2CCCC(C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           I1R 
_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-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]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 
I1R "Create component" 2023-07-25 PDBE 
I1R "Initial release"  2024-06-19 RCSB 
# 
