data_A1JEY
# 
_chem_comp.id                                    A1JEY 
_chem_comp.name                                  "2-pyridin-4-yl-5-[(3~{S})-pyrrolidin-3-yl]-1,3,4-oxadiazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 N4 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                        216.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEY 
_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        9RE5 
_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 
A1JEY C11 C1  C 0 1 Y N N N N N -10.700 4.604 -28.978 2.838  -1.249 0.023  C11 A1JEY 1  
A1JEY C10 C2  C 0 1 Y N N N N N -9.517  4.043 -28.636 4.207  -1.423 0.026  C10 A1JEY 2  
A1JEY C01 C3  C 0 1 N N N N N N -18.196 2.428 -29.841 -4.885 0.033  0.728  C01 A1JEY 3  
A1JEY C02 C4  C 0 1 N N N N N N -16.992 3.013 -30.565 -3.447 -0.190 1.234  C02 A1JEY 4  
A1JEY C03 C5  C 0 1 N N S N N N -16.654 4.274 -29.788 -2.645 -0.633 -0.011 C03 A1JEY 5  
A1JEY C04 C6  C 0 1 N N N N N N -17.086 3.920 -28.358 -3.500 -0.091 -1.184 C04 A1JEY 6  
A1JEY C05 C7  C 0 1 Y N N N N N -15.207 4.582 -29.787 -1.276 -0.004 -0.015 C05 A1JEY 7  
A1JEY C06 C8  C 0 1 Y N N N N N -13.173 4.338 -29.591 0.859  0.286  -0.012 C06 A1JEY 8  
A1JEY C07 C9  C 0 1 Y N N N N N -11.868 3.756 -29.283 2.319  0.051  -0.002 C07 A1JEY 9  
A1JEY C08 C10 C 0 1 Y N N N N N -11.664 2.300 -29.162 3.221  1.121  -0.017 C08 A1JEY 10 
A1JEY C09 C11 C 0 1 Y N N N N N -10.443 1.841 -28.805 4.574  0.856  -0.007 C09 A1JEY 11 
A1JEY N01 N1  N 0 1 N N N N N N -18.279 3.076 -28.516 -4.893 -0.298 -0.713 N01 A1JEY 12 
A1JEY N02 N2  N 0 1 Y N N N N N -14.667 5.801 -30.056 -1.015 1.274  -0.028 N02 A1JEY 13 
A1JEY N03 N3  N 0 1 Y N N N N N -13.414 5.654 -29.935 0.259  1.453  -0.026 N03 A1JEY 14 
A1JEY N04 N4  N 0 1 Y N N N N N -9.375  2.677 -28.539 5.022  -0.385 0.011  N04 A1JEY 15 
A1JEY O01 O1  O 0 1 Y N N N N N -14.297 3.622 -29.456 -0.102 -0.658 0.001  O01 A1JEY 16 
A1JEY H12 H1  H 0 1 N N N N N N -10.790 5.679 -29.028 2.178  -2.103 0.034  H12 A1JEY 17 
A1JEY H11 H2  H 0 1 N N N N N N -8.668  4.679 -28.435 4.617  -2.421 0.041  H11 A1JEY 18 
A1JEY H01 H3  H 0 1 N N N N N N -19.113 2.629 -30.415 -5.572 -0.622 1.264  H01 A1JEY 19 
A1JEY H02 H4  H 0 1 N N N N N N -18.070 1.342 -29.720 -5.172 1.075  0.872  H02 A1JEY 20 
A1JEY H04 H5  H 0 1 N N N N N N -16.148 2.308 -30.547 -3.040 0.738  1.636  H04 A1JEY 21 
A1JEY H03 H6  H 0 1 N N N N N N -17.246 3.255 -31.608 -3.430 -0.972 1.993  H03 A1JEY 22 
A1JEY H05 H7  H 0 1 N N N N N N -17.240 5.126 -30.163 -2.572 -1.719 -0.056 H05 A1JEY 23 
A1JEY H07 H8  H 0 1 N N N N N N -16.288 3.368 -27.839 -3.302 0.968  -1.348 H07 A1JEY 24 
A1JEY H06 H9  H 0 1 N N N N N N -17.330 4.831 -27.792 -3.313 -0.664 -2.093 H06 A1JEY 25 
A1JEY H09 H10 H 0 1 N N N N N N -12.475 1.613 -29.355 2.862  2.140  -0.037 H09 A1JEY 26 
A1JEY H10 H11 H 0 1 N N N N N N -10.296 0.774 -28.724 5.278  1.676  -0.019 H10 A1JEY 27 
A1JEY H08 H12 H 0 1 N N N N N N -19.104 3.639 -28.463 -5.189 -1.251 -0.864 H08 A1JEY 28 
# 
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 
A1JEY C01 C02 SING N N 1  
A1JEY C01 N01 SING N N 2  
A1JEY C02 C03 SING N N 3  
A1JEY C03 C04 SING N N 4  
A1JEY C03 C05 SING N N 5  
A1JEY C04 N01 SING N N 6  
A1JEY C05 N02 DOUB Y N 7  
A1JEY C05 O01 SING Y N 8  
A1JEY N02 N03 SING Y N 9  
A1JEY N03 C06 DOUB Y N 10 
A1JEY C06 O01 SING Y N 11 
A1JEY C06 C07 SING N N 12 
A1JEY C07 C08 DOUB Y N 13 
A1JEY C07 C11 SING Y N 14 
A1JEY C08 C09 SING Y N 15 
A1JEY C09 N04 DOUB Y N 16 
A1JEY N04 C10 SING Y N 17 
A1JEY C10 C11 DOUB Y N 18 
A1JEY C11 H12 SING N N 19 
A1JEY C10 H11 SING N N 20 
A1JEY C01 H01 SING N N 21 
A1JEY C01 H02 SING N N 22 
A1JEY C02 H04 SING N N 23 
A1JEY C02 H03 SING N N 24 
A1JEY C03 H05 SING N N 25 
A1JEY C04 H07 SING N N 26 
A1JEY C04 H06 SING N N 27 
A1JEY C08 H09 SING N N 28 
A1JEY C09 H10 SING N N 29 
A1JEY N01 H08 SING N N 30 
# 
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 
A1JEY InChI            InChI                1.06  "InChI=1S/C11H12N4O/c1-4-12-5-2-8(1)10-14-15-11(16-10)9-3-6-13-7-9/h1-2,4-5,9,13H,3,6-7H2/t9-/m1/s1" 
A1JEY InChIKey         InChI                1.06  RBACDHUYCHTGCT-SECBINFHSA-N                                                                          
A1JEY SMILES_CANONICAL CACTVS               3.385 "C1C[C@@H](CN1)c2oc(nn2)c3ccncc3"                                                                    
A1JEY SMILES           CACTVS               3.385 "C1C[CH](CN1)c2oc(nn2)c3ccncc3"                                                                      
A1JEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2nnc(o2)[C@H]3CCNC3"                                                                       
A1JEY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2nnc(o2)C3CCNC3"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JEY 
_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-pyridin-4-yl-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 
A1JEY "Create component" 2025-06-03 PDBE 
A1JEY "Initial release"  2025-12-31 RCSB 
# 
