data_A1JE0
# 
_chem_comp.id                                    A1JE0 
_chem_comp.name                                  "2-(4-methoxyphenyl)-5-[(3~{S})-pyrrolidin-3-yl]-1,3,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O2" 
_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                        245.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE0 
_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        9RE3 
_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 
A1JE0 C01 C1  C 0 1 N N N N N N 11.735 22.408 -11.990 6.168  1.290  -0.040 C01 A1JE0 1  
A1JE0 C02 C2  C 0 1 Y N N N N N 10.045 22.702 -13.660 4.252  -0.115 -0.000 C02 A1JE0 2  
A1JE0 C03 C3  C 0 1 Y N N N N N 9.794  22.296 -14.935 3.642  -1.363 0.037  C03 A1JE0 3  
A1JE0 C04 C4  C 0 1 Y N N N N N 8.532  22.126 -15.381 2.267  -1.460 0.043  C04 A1JE0 4  
A1JE0 C05 C5  C 0 1 Y N N N N N 7.473  22.346 -14.564 1.487  -0.302 0.012  C05 A1JE0 5  
A1JE0 C06 C6  C 0 1 Y N N N N N 7.715  22.751 -13.272 2.104  0.950  -0.026 C06 A1JE0 6  
A1JE0 C07 C7  C 0 1 Y N N N N N 8.987  22.925 -12.835 3.479  1.039  -0.032 C07 A1JE0 7  
A1JE0 C08 C8  C 0 1 Y N N N N N 6.104  22.171 -15.023 0.013  -0.402 0.017  C08 A1JE0 8  
A1JE0 C09 C9  C 0 1 Y N N N N N 4.001  22.339 -15.098 -2.088 0.082  0.007  C09 A1JE0 9  
A1JE0 C10 C10 C 0 1 N N S N N N 2.619  22.754 -14.709 -3.394 0.833  -0.009 C10 A1JE0 10 
A1JE0 C11 C11 C 0 1 N N N N N N 2.576  24.284 -14.762 -4.219 0.446  -1.254 C11 A1JE0 11 
A1JE0 C12 C12 C 0 1 N N N N N N 2.134  24.439 -16.196 -5.520 -0.170 -0.696 C12 A1JE0 12 
A1JE0 C13 C13 C 0 1 N N N N N N 1.414  22.318 -15.560 -4.266 0.418  1.195  C13 A1JE0 13 
A1JE0 N01 N1  N 0 1 Y N N N N N 5.669  21.471 -16.140 -0.693 -1.508 0.051  N01 A1JE0 14 
A1JE0 N02 N2  N 0 1 Y N N N N N 4.381  21.569 -16.170 -1.945 -1.213 0.044  N02 A1JE0 15 
A1JE0 N03 N3  N 0 1 N N N N N N 0.949  23.558 -16.240 -5.654 0.406  0.666  N03 A1JE0 16 
A1JE0 O01 O1  O 0 1 N N N N N N 11.381 22.841 -13.297 5.607  -0.023 -0.001 O01 A1JE0 17 
A1JE0 O02 O2  O 0 1 Y N N N N N 5.079  22.753 -14.350 -0.858 0.627  -0.005 O02 A1JE0 18 
A1JE0 H03 H1  H 0 1 N N N N N N 12.811 22.571 -11.828 5.840  1.798  -0.947 H03 A1JE0 19 
A1JE0 H01 H2  H 0 1 N N N N N N 11.162 22.981 -11.246 5.837  1.854  0.832  H01 A1JE0 20 
A1JE0 H02 H3  H 0 1 N N N N N N 11.506 21.337 -11.884 7.256  1.221  -0.036 H02 A1JE0 21 
A1JE0 H04 H4  H 0 1 N N N N N N 10.621 22.106 -15.603 4.246  -2.257 0.062  H04 A1JE0 22 
A1JE0 H05 H5  H 0 1 N N N N N N 8.364  21.811 -16.400 1.794  -2.430 0.072  H05 A1JE0 23 
A1JE0 H06 H6  H 0 1 N N N N N N 6.888  22.931 -12.602 1.504  1.848  -0.050 H06 A1JE0 24 
A1JE0 H07 H7  H 0 1 N N N N N N 9.162  23.245 -11.818 3.957  2.007  -0.061 H07 A1JE0 25 
A1JE0 H08 H8  H 0 1 N N N N N N 2.436  22.441 -13.671 -3.212 1.908  0.005  H08 A1JE0 26 
A1JE0 H10 H9  H 0 1 N N N N N N 1.846  24.704 -14.054 -4.444 1.331  -1.849 H10 A1JE0 27 
A1JE0 H09 H10 H 0 1 N N N N N N 3.563  24.734 -14.581 -3.679 -0.287 -1.853 H09 A1JE0 28 
A1JE0 H11 H11 H 0 1 N N N N N N 1.867  25.482 -16.423 -6.371 0.115  -1.315 H11 A1JE0 29 
A1JE0 H12 H12 H 0 1 N N N N N N 2.913  24.099 -16.895 -5.435 -1.256 -0.643 H12 A1JE0 30 
A1JE0 H14 H13 H 0 1 N N N N N N 1.717  21.563 -16.300 -3.984 -0.575 1.545  H14 A1JE0 31 
A1JE0 H15 H14 H 0 1 N N N N N N 0.619  21.907 -14.921 -4.171 1.145  2.002  H15 A1JE0 32 
A1JE0 H1  H15 H 0 1 N N N N N N 0.180  23.968 -15.749 -6.034 1.340  0.628  H1  A1JE0 33 
# 
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 
A1JE0 C01 O01 SING N N 1  
A1JE0 O01 C02 SING N N 2  
A1JE0 C02 C03 DOUB Y N 3  
A1JE0 C02 C07 SING Y N 4  
A1JE0 C03 C04 SING Y N 5  
A1JE0 C04 C05 DOUB Y N 6  
A1JE0 C05 C06 SING Y N 7  
A1JE0 C05 C08 SING N N 8  
A1JE0 C06 C07 DOUB Y N 9  
A1JE0 C08 N01 DOUB Y N 10 
A1JE0 C08 O02 SING Y N 11 
A1JE0 N01 N02 SING Y N 12 
A1JE0 N02 C09 DOUB Y N 13 
A1JE0 C09 O02 SING Y N 14 
A1JE0 C09 C10 SING N N 15 
A1JE0 C10 C11 SING N N 16 
A1JE0 C10 C13 SING N N 17 
A1JE0 C11 C12 SING N N 18 
A1JE0 C12 N03 SING N N 19 
A1JE0 N03 C13 SING N N 20 
A1JE0 C01 H03 SING N N 21 
A1JE0 C01 H01 SING N N 22 
A1JE0 C01 H02 SING N N 23 
A1JE0 C03 H04 SING N N 24 
A1JE0 C04 H05 SING N N 25 
A1JE0 C06 H06 SING N N 26 
A1JE0 C07 H07 SING N N 27 
A1JE0 C10 H08 SING N N 28 
A1JE0 C11 H10 SING N N 29 
A1JE0 C11 H09 SING N N 30 
A1JE0 C12 H11 SING N N 31 
A1JE0 C12 H12 SING N N 32 
A1JE0 C13 H14 SING N N 33 
A1JE0 C13 H15 SING N N 34 
A1JE0 N03 H1  SING N N 35 
# 
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 
A1JE0 InChI            InChI                1.06  "InChI=1S/C13H15N3O2/c1-17-11-4-2-9(3-5-11)12-15-16-13(18-12)10-6-7-14-8-10/h2-5,10,14H,6-8H2,1H3/t10-/m0/s1" 
A1JE0 InChIKey         InChI                1.06  ZTIKEYXZRPGFEB-JTQLQIEISA-N                                                                                   
A1JE0 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2oc(nn2)[C@H]3CCNC3"                                                                            
A1JE0 SMILES           CACTVS               3.385 "COc1ccc(cc1)c2oc(nn2)[CH]3CCNC3"                                                                             
A1JE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)c2nnc(o2)[C@H]3CCNC3"                                                                            
A1JE0 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)c2nnc(o2)C3CCNC3"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JE0 
_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-methoxyphenyl)-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 
A1JE0 "Create component" 2025-06-03 PDBE 
A1JE0 "Initial release"  2025-12-31 RCSB 
# 
