data_A1JE8
# 
_chem_comp.id                                    A1JE8 
_chem_comp.name                                  "(3~{R},5~{S})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 F 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                        249.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE8 
_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        9RDU 
_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 
A1JE8 C01 C1  C 0 1 N N R N N N -35.984 -10.893 -15.501 -4.911 -0.208 -0.598 C01 A1JE8 1  
A1JE8 C02 C2  C 0 1 N N N N N N -35.644 -10.443 -16.932 -4.941 0.285  0.865  C02 A1JE8 2  
A1JE8 C03 C3  C 0 1 N N S N N N -34.360 -9.163  -15.355 -2.714 -0.336 0.478  C03 A1JE8 3  
A1JE8 C04 C4  C 0 1 N N N N N N -34.710 -10.525 -14.715 -3.445 -0.617 -0.852 C04 A1JE8 4  
A1JE8 C05 C5  C 0 1 Y N N N N N -32.970 -8.570  -15.179 -1.327 0.192  0.214  C05 A1JE8 5  
A1JE8 C06 C6  C 0 1 Y N N N N N -30.993 -7.919  -14.440 0.772  0.402  0.003  C06 A1JE8 6  
A1JE8 C07 C7  C 0 1 Y N N N N N -29.796 -7.834  -13.641 2.231  0.130  -0.009 C07 A1JE8 7  
A1JE8 C08 C8  C 0 1 Y N N N N N -29.845 -7.985  -12.301 3.125  1.128  -0.390 C08 A1JE8 8  
A1JE8 C09 C9  C 0 1 Y N N N N N -28.702 -7.927  -11.577 4.480  0.871  -0.399 C09 A1JE8 9  
A1JE8 C10 C10 C 0 1 Y N N N N N -27.521 -7.744  -12.207 4.953  -0.378 -0.030 C10 A1JE8 10 
A1JE8 C11 C11 C 0 1 Y N N N N N -27.450 -7.586  -13.532 4.067  -1.374 0.350  C11 A1JE8 11 
A1JE8 C12 C12 C 0 1 Y N N N N N -28.583 -7.629  -14.259 2.711  -1.123 0.368  C12 A1JE8 12 
A1JE8 F01 F1  F 0 1 N N N N N N -26.389 -7.709  -11.495 6.281  -0.626 -0.040 F01 A1JE8 13 
A1JE8 N01 N1  N 0 1 N N N N N N -34.767 -9.258  -16.790 -3.543 0.696  1.151  N01 A1JE8 14 
A1JE8 N02 N2  N 0 1 Y N N N N N -32.077 -8.735  -14.147 -0.204 -0.468 0.347  N02 A1JE8 15 
A1JE8 N03 N3  N 0 1 Y N N N N N -31.083 -7.257  -15.634 0.190  1.528  -0.320 N03 A1JE8 16 
A1JE8 O01 O1  O 0 1 N N N N N N -37.159 -10.191 -15.037 -5.775 -1.334 -0.761 O01 A1JE8 17 
A1JE8 O02 O2  O 0 1 Y N N N N N -32.459 -7.676  -16.169 -1.013 1.422  -0.205 O02 A1JE8 18 
A1JE8 H02 H1  H 0 1 N N N N N N -36.136 -11.982 -15.477 -5.202 0.595  -1.274 H02 A1JE8 19 
A1JE8 H04 H2  H 0 1 N N N N N N -35.118 -11.245 -17.470 -5.616 1.135  0.966  H04 A1JE8 20 
A1JE8 H03 H3  H 0 1 N N N N N N -36.562 -10.176 -17.477 -5.244 -0.523 1.532  H03 A1JE8 21 
A1JE8 H06 H4  H 0 1 N N N N N N -35.050 -8.440  -14.895 -2.665 -1.242 1.083  H06 A1JE8 22 
A1JE8 H07 H5  H 0 1 N N N N N N -34.913 -10.426 -13.638 -3.385 -1.676 -1.102 H07 A1JE8 23 
A1JE8 H08 H6  H 0 1 N N N N N N -33.910 -11.264 -14.871 -3.017 -0.014 -1.654 H08 A1JE8 24 
A1JE8 H09 H7  H 0 1 N N N N N N -30.791 -8.151  -11.808 2.757  2.102  -0.679 H09 A1JE8 25 
A1JE8 H10 H8  H 0 1 N N N N N N -28.734 -8.026  -10.502 5.174  1.644  -0.695 H10 A1JE8 26 
A1JE8 H11 H9  H 0 1 N N N N N N -26.497 -7.426  -14.014 4.440  -2.346 0.637  H11 A1JE8 27 
A1JE8 H12 H10 H 0 1 N N N N N N -28.540 -7.502  -15.331 2.022  -1.898 0.669  H12 A1JE8 28 
A1JE8 H1  H11 H 0 1 N N N N N N -33.957 -9.362  -17.367 -3.352 1.614  0.776  H1  A1JE8 29 
A1JE8 H01 H13 H 0 1 N N N N N N -37.367 -10.470 -14.153 -6.704 -1.147 -0.570 H01 A1JE8 30 
# 
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 
A1JE8 O01 C01 SING N N 1  
A1JE8 C01 C02 SING N N 2  
A1JE8 C01 C04 SING N N 3  
A1JE8 C02 N01 SING N N 4  
A1JE8 N01 C03 SING N N 5  
A1JE8 C03 C04 SING N N 6  
A1JE8 C03 C05 SING N N 7  
A1JE8 C05 N02 DOUB Y N 8  
A1JE8 C05 O02 SING Y N 9  
A1JE8 N02 C06 SING Y N 10 
A1JE8 C06 N03 DOUB Y N 11 
A1JE8 C06 C07 SING N N 12 
A1JE8 N03 O02 SING Y N 13 
A1JE8 C07 C08 DOUB Y N 14 
A1JE8 C07 C12 SING Y N 15 
A1JE8 C08 C09 SING Y N 16 
A1JE8 C09 C10 DOUB Y N 17 
A1JE8 C10 F01 SING N N 18 
A1JE8 C10 C11 SING Y N 19 
A1JE8 C11 C12 DOUB Y N 20 
A1JE8 C01 H02 SING N N 21 
A1JE8 C02 H04 SING N N 22 
A1JE8 C02 H03 SING N N 23 
A1JE8 C03 H06 SING N N 24 
A1JE8 C04 H07 SING N N 25 
A1JE8 C04 H08 SING N N 26 
A1JE8 C08 H09 SING N N 27 
A1JE8 C09 H10 SING N N 28 
A1JE8 C11 H11 SING N N 29 
A1JE8 C12 H12 SING N N 30 
A1JE8 N01 H1  SING N N 31 
A1JE8 O01 H01 SING N N 32 
# 
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 
A1JE8 InChI            InChI                1.06  "InChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)10-5-9(17)6-14-10/h1-4,9-10,14,17H,5-6H2/t9-,10+/m1/s1" 
A1JE8 InChIKey         InChI                1.06  FZFUFKCKPSCCJC-ZJUUUORDSA-N                                                                                       
A1JE8 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CN[C@@H](C1)c2onc(n2)c3ccc(F)cc3"                                                                         
A1JE8 SMILES           CACTVS               3.385 "O[CH]1CN[CH](C1)c2onc(n2)c3ccc(F)cc3"                                                                            
A1JE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(on2)[C@@H]3C[C@H](CN3)O)F"                                                                         
A1JE8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(on2)C3CC(CN3)O)F"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JE8 
_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~{S})-5-[3-(4-fluorophenyl)-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 
A1JE8 "Create component" 2025-06-03 PDBE 
A1JE8 "Initial release"  2025-12-31 RCSB 
# 
