data_A1JEZ
# 
_chem_comp.id                                    A1JEZ 
_chem_comp.name                                  "2-(4-chlorophenyl)-5-[(3~{S})-pyrrolidin-3-yl]-1,3,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        249.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEZ 
_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        9RE4 
_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 
A1JEZ C11  C1  C  0 1 Y N N N N N -9.749  2.682 -18.460 2.207  0.090  -0.017 C11  A1JEZ 1  
A1JEZ C17  C2  C  0 1 N N N N N N -7.872  3.955 -19.579 4.391  0.256  -1.224 C17  A1JEZ 2  
A1JEZ C13  C3  C  0 1 N N S N N N -8.416  3.320 -18.339 3.538  0.796  -0.061 C13  A1JEZ 3  
A1JEZ C2   C4  C  0 1 Y N N N N N -15.674 3.896 -20.031 -4.134 0.106  -0.001 C2   A1JEZ 4  
A1JEZ C3   C5  C  0 1 Y N N N N N -15.440 2.540 -19.898 -3.569 -1.156 0.080  C3   A1JEZ 5  
A1JEZ C4   C6  C  0 1 Y N N N N N -14.191 2.106 -19.490 -2.197 -1.301 0.086  C4   A1JEZ 6  
A1JEZ C5   C7  C  0 1 Y N N N N N -13.174 3.020 -19.218 -1.378 -0.173 0.010  C5   A1JEZ 7  
A1JEZ C6   C8  C  0 1 Y N N N N N -13.439 4.381 -19.358 -1.954 1.096  -0.071 C6   A1JEZ 8  
A1JEZ C14  C9  C  0 1 N N N N N N -7.279  2.359 -17.945 4.353  0.485  1.215  C14  A1JEZ 9  
A1JEZ C15  C10 C  0 1 N N N N N N -6.754  1.821 -19.257 5.797  0.331  0.675  C15  A1JEZ 10 
A1JEZ C7   C11 C  0 1 Y N N N N N -14.687 4.823 -19.764 -3.326 1.229  -0.077 C7   A1JEZ 11 
A1JEZ C8   C12 C  0 1 Y N N N N N -11.842 2.560 -18.839 0.092  -0.322 0.017  C8   A1JEZ 12 
A1JEZ N10  N1  N  0 1 Y N N N N N -10.095 1.469 -18.221 2.022  -1.198 0.069  N10  A1JEZ 13 
A1JEZ N16  N2  N  0 1 N N N N N N -7.272  2.775 -20.283 5.604  -0.350 -0.634 N16  A1JEZ 14 
A1JEZ N9   N3  N  0 1 Y N N N N N -11.469 1.384 -18.469 0.760  -1.450 0.089  N9   A1JEZ 15 
A1JEZ O12  O1  O  0 1 Y N N N N N -10.803 3.449 -18.862 0.998  0.674  -0.052 O12  A1JEZ 16 
A1JEZ CL1  CL1 CL 0 0 N N N N N N -17.236 4.441 -20.536 -5.861 0.281  -0.015 CL1  A1JEZ 17 
A1JEZ H17A H1  H  0 0 N N N N N N -8.671  4.416 -20.178 3.830  -0.499 -1.777 H17A A1JEZ 18 
A1JEZ H17B H2  H  0 0 N N N N N N -7.109  4.711 -19.341 4.670  1.072  -1.890 H17B A1JEZ 19 
A1JEZ H13  H3  H  0 1 N N N N N N -8.477  4.095 -17.560 3.392  1.871  -0.167 H13  A1JEZ 20 
A1JEZ H3   H4  H  0 1 N N N N N N -16.223 1.827 -20.110 -4.204 -2.027 0.140  H3   A1JEZ 21 
A1JEZ H4   H5  H  0 1 N N N N N N -14.002 1.048 -19.381 -1.758 -2.286 0.150  H4   A1JEZ 22 
A1JEZ H6   H6  H  0 1 N N N N N N -12.661 5.100 -19.147 -1.325 1.972  -0.130 H6   A1JEZ 23 
A1JEZ H14B H7  H  0 0 N N N N N N -6.488  2.897 -17.403 4.292  1.312  1.922  H14B A1JEZ 24 
A1JEZ H14A H8  H  0 0 N N N N N N -7.663  1.541 -17.317 4.012  -0.443 1.674  H14A A1JEZ 25 
A1JEZ H15B H9  H  0 0 N N N N N N -5.654  1.806 -19.259 6.261  1.307  0.533  H15B A1JEZ 26 
A1JEZ H15A H10 H  0 0 N N N N N N -7.135  0.806 -19.442 6.395  -0.286 1.346  H15A A1JEZ 27 
A1JEZ H7   H11 H  0 1 N N N N N N -14.885 5.879 -19.870 -3.773 2.210  -0.140 H7   A1JEZ 28 
A1JEZ H16B H12 H  0 0 N N N N N N -6.522  3.079 -20.870 6.406  -0.220 -1.231 H16B A1JEZ 29 
# 
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 
A1JEZ CL1 C2   SING N N 1  
A1JEZ C2  C3   SING Y N 2  
A1JEZ C2  C7   DOUB Y N 3  
A1JEZ C3  C4   DOUB Y N 4  
A1JEZ C4  C5   SING Y N 5  
A1JEZ C5  C6   DOUB Y N 6  
A1JEZ C5  C8   SING N N 7  
A1JEZ C6  C7   SING Y N 8  
A1JEZ C8  N9   DOUB Y N 9  
A1JEZ C8  O12  SING Y N 10 
A1JEZ N9  N10  SING Y N 11 
A1JEZ N10 C11  DOUB Y N 12 
A1JEZ C11 O12  SING Y N 13 
A1JEZ C11 C13  SING N N 14 
A1JEZ C13 C14  SING N N 15 
A1JEZ C13 C17  SING N N 16 
A1JEZ C14 C15  SING N N 17 
A1JEZ C15 N16  SING N N 18 
A1JEZ N16 C17  SING N N 19 
A1JEZ C17 H17A SING N N 20 
A1JEZ C17 H17B SING N N 21 
A1JEZ C13 H13  SING N N 22 
A1JEZ C3  H3   SING N N 23 
A1JEZ C4  H4   SING N N 24 
A1JEZ C6  H6   SING N N 25 
A1JEZ C14 H14B SING N N 26 
A1JEZ C14 H14A SING N N 27 
A1JEZ C15 H15B SING N N 28 
A1JEZ C15 H15A SING N N 29 
A1JEZ C7  H7   SING N N 30 
A1JEZ N16 H16B SING N N 31 
# 
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 
A1JEZ InChI            InChI                1.06  "InChI=1S/C12H12ClN3O/c13-10-3-1-8(2-4-10)11-15-16-12(17-11)9-5-6-14-7-9/h1-4,9,14H,5-7H2/t9-/m0/s1" 
A1JEZ InChIKey         InChI                1.06  VHJVJWRMODPOQH-VIFPVBQESA-N                                                                          
A1JEZ SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1)c2oc(nn2)[C@H]3CCNC3"                                                                   
A1JEZ SMILES           CACTVS               3.385 "Clc1ccc(cc1)c2oc(nn2)[CH]3CCNC3"                                                                    
A1JEZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nnc(o2)[C@H]3CCNC3)Cl"                                                                   
A1JEZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nnc(o2)C3CCNC3)Cl"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JEZ 
_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        "2-(4-chlorophenyl)-5-[(3~{S})-pyrrolidin-3-yl]-1,3,4-oxadiazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEZ "Create component" 2025-06-03 PDBE 
A1JEZ "Initial release"  2025-12-31 RCSB 
# 
