data_IJY
# 
_chem_comp.id                                    IJY 
_chem_comp.name                                  "(3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-01 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        412.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJY 
_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        8Q10 
_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 
IJY C10  C1  C 0 1 N N R N N N 0.889  4.108  8.541  1.608  -0.809 -0.792 C10  IJY 1  
IJY N12  N1  N 0 1 Y N N N N N -1.214 2.867  9.337  -0.838 -0.278 -0.536 N12  IJY 2  
IJY C02  C2  C 0 1 N N N N N N 0.269  10.901 8.383  6.179  2.890  -0.864 C02  IJY 3  
IJY C03  C3  C 0 1 Y N N N N N 1.125  9.680  8.734  5.964  1.558  -0.192 C03  IJY 4  
IJY C05  C4  C 0 1 Y N N N N N 1.546  7.582  9.380  4.927  -0.356 0.267  C05  IJY 5  
IJY C06  C5  C 0 1 N N R N N N 1.042  6.126  9.856  3.815  -1.362 0.114  C06  IJY 6  
IJY C08  C6  C 0 1 N N N N N N 2.272  5.154  10.045 3.666  -1.776 -1.366 C08  IJY 7  
IJY C11  C7  C 0 1 Y N N N N N 0.097  3.016  9.183  0.171  -1.109 -0.452 C11  IJY 8  
IJY C13  C8  C 0 1 Y N N N N N -1.418 1.729  9.945  -1.921 -0.979 -0.133 C13  IJY 9  
IJY C14  C9  C 0 1 Y N N N N N -2.677 1.188  10.288 -3.316 -0.477 -0.049 C14  IJY 10 
IJY C15  C10 C 0 1 Y N N N N N -2.878 -0.177 10.164 -3.608 0.836  -0.411 C15  IJY 11 
IJY C16  C11 C 0 1 Y N N N N N -4.125 -0.721 10.480 -4.907 1.298  -0.332 C16  IJY 12 
IJY C17  C12 C 0 1 Y N N N N N -5.155 0.135  10.913 -5.916 0.460  0.108  C17  IJY 13 
IJY C18  C13 C 0 1 N N N N N N -6.516 -0.405 11.263 -7.331 0.970  0.193  C18  IJY 14 
IJY C22  C14 C 0 1 Y N N N N N -4.947 1.505  11.029 -5.631 -0.844 0.468  C22  IJY 15 
IJY C23  C15 C 0 1 Y N N N N N -3.717 2.048  10.715 -4.337 -1.319 0.387  C23  IJY 16 
IJY C26  C16 C 0 1 N N N N N N 0.213  5.559  8.970  2.461  -0.726 0.491  C26  IJY 17 
IJY C27  C17 C 0 1 Y N N N N N 2.892  7.941  9.251  5.960  -0.540 1.095  C27  IJY 18 
IJY F19  F1  F 0 1 N N N N N N -6.498 -1.722 11.343 -7.985 0.737  -1.022 F19  IJY 19 
IJY F20  F2  F 0 1 N N N N N N -7.423 -0.003 10.287 -8.006 0.303  1.221  F20  IJY 20 
IJY F21  F3  F 0 1 N N N N N N -6.906 0.154  12.473 -7.317 2.344  0.458  F21  IJY 21 
IJY N04  N2  N 0 1 Y N N N N N 0.663  8.528  9.100  4.961  0.776  -0.407 N04  IJY 22 
IJY N09  N3  N 0 1 N N N N N N 2.183  4.176  8.837  2.202  -1.931 -1.565 N09  IJY 23 
IJY N24  N4  N 0 1 Y N N N N N -0.278 1.126  10.169 -1.511 -2.184 0.169  N24  IJY 24 
IJY O01  O1  O 0 1 N N N N N N -0.020 11.532 9.627  5.567  3.920  -0.087 O01  IJY 25 
IJY O07  O2  O 0 1 N N N N N N 0.356  6.285  11.119 4.069  -2.509 0.929  O07  IJY 26 
IJY O25  O3  O 0 1 Y N N N N N 0.683  1.948  9.680  -0.314 -2.273 -0.009 O25  IJY 27 
IJY S28  S1  S 0 1 Y N N N N N 2.864  9.586  8.745  7.018  0.862  0.960  S28  IJY 28 
IJY H101 H1  H 0 0 N N N N N N 0.756  4.023  7.452  1.678  0.121  -1.356 H101 IJY 29 
IJY H022 H2  H 0 0 N N N N N N -0.661 10.589 7.885  7.248  3.086  -0.950 H022 IJY 30 
IJY H021 H3  H 0 0 N N N N N N 0.826  11.585 7.725  5.733  2.871  -1.859 H021 IJY 31 
IJY H082 H4  H 0 0 N N N N N N 3.218  5.715  10.023 4.058  -0.997 -2.020 H082 IJY 32 
IJY H081 H5  H 0 0 N N N N N N 2.193  4.606  10.996 4.178  -2.720 -1.550 H081 IJY 33 
IJY H151 H6  H 0 0 N N N N N N -2.076 -0.816 9.825  -2.821 1.491  -0.754 H151 IJY 34 
IJY H161 H7  H 0 0 N N N N N N -4.297 -1.784 10.393 -5.135 2.316  -0.612 H161 IJY 35 
IJY H221 H8  H 0 0 N N N N N N -5.749 2.145  11.365 -6.422 -1.494 0.811  H221 IJY 36 
IJY H231 H9  H 0 0 N N N N N N -3.551 3.112  10.794 -4.116 -2.339 0.664  H231 IJY 37 
IJY H262 H10 H 0 0 N N N N N N 0.107  6.203  8.085  2.601  0.313  0.787  H262 IJY 38 
IJY H261 H11 H 0 0 N N N N N N -0.775 5.396  9.426  1.990  -1.290 1.297  H261 IJY 39 
IJY H271 H12 H 0 0 N N N N N N 3.759  7.322  9.430  6.118  -1.396 1.733  H271 IJY 40 
IJY H1   H13 H 0 1 N N N N N N 2.703  4.530  8.060  1.961  -1.863 -2.543 H1   IJY 41 
IJY H011 H15 H 0 0 N N N N N N -0.553 12.303 9.475  5.666  4.807  -0.461 H011 IJY 42 
IJY H071 H16 H 0 0 N N N N N N -0.384 6.870  11.006 4.898  -2.963 0.721  H071 IJY 43 
# 
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 
IJY C02 O01  SING N N 1  
IJY C03 C02  SING N N 2  
IJY N04 C03  DOUB Y N 3  
IJY C05 N04  SING Y N 4  
IJY O07 C06  SING N N 5  
IJY C08 C06  SING N N 6  
IJY N09 C08  SING N N 7  
IJY C10 N09  SING N N 8  
IJY N12 C11  DOUB Y N 9  
IJY C13 N12  SING Y N 10 
IJY C15 C14  DOUB Y N 11 
IJY C16 C15  SING Y N 12 
IJY C17 C16  DOUB Y N 13 
IJY F19 C18  SING N N 14 
IJY F20 C18  SING N N 15 
IJY F21 C18  SING N N 16 
IJY C18 C17  SING N N 17 
IJY C22 C17  SING Y N 18 
IJY C23 C22  DOUB Y N 19 
IJY C14 C13  SING N N 20 
IJY N24 C13  DOUB Y N 21 
IJY O25 N24  SING Y N 22 
IJY C11 C10  SING N N 23 
IJY C26 C10  SING N N 24 
IJY C06 C05  SING N N 25 
IJY C27 C05  DOUB Y N 26 
IJY S28 C27  SING Y N 27 
IJY C03 S28  SING Y N 28 
IJY C06 C26  SING N N 29 
IJY C11 O25  SING Y N 30 
IJY C14 C23  SING Y N 31 
IJY C10 H101 SING N N 32 
IJY C02 H022 SING N N 33 
IJY C02 H021 SING N N 34 
IJY C08 H082 SING N N 35 
IJY C08 H081 SING N N 36 
IJY C15 H151 SING N N 37 
IJY C16 H161 SING N N 38 
IJY C22 H221 SING N N 39 
IJY C23 H231 SING N N 40 
IJY C26 H262 SING N N 41 
IJY C26 H261 SING N N 42 
IJY C27 H271 SING N N 43 
IJY N09 H1   SING N N 44 
IJY O01 H011 SING N N 45 
IJY O07 H071 SING N N 46 
# 
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 
IJY InChI            InChI                1.06  "InChI=1S/C17H15F3N4O3S/c18-17(19,20)10-3-1-9(2-4-10)14-23-15(27-24-14)11-5-16(26,8-21-11)12-7-28-13(6-25)22-12/h1-4,7,11,21,25-26H,5-6,8H2/t11-,16-/m1/s1" 
IJY InChIKey         InChI                1.06  CNTLIYFLZNNGNX-BDJLRTHQSA-N                                                                                                                                 
IJY SMILES_CANONICAL CACTVS               3.385 "OCc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F"                                                                                                 
IJY SMILES           CACTVS               3.385 "OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F"                                                                                                   
IJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(on2)[C@H]3C[C@@](CN3)(c4csc(n4)CO)O)C(F)(F)F"                                                                                                
IJY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(on2)C3CC(CN3)(c4csc(n4)CO)O)C(F)(F)F"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           IJY 
_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        "(3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IJY "Create component" 2023-08-01 PDBE 
IJY "Initial release"  2024-08-07 RCSB 
# 
