data_A1JE6
# 
_chem_comp.id                                    A1JE6 
_chem_comp.name                                  "(3~{R},5~{S})-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O3" 
_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                        261.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE6 
_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        9RDW 
_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 
A1JE6 C01 C01 C 0 1 N N N N N N 0.950   -0.208 -0.463 6.472  1.536  -0.204 C01 A1JE6 1  
A1JE6 O01 O01 O 0 1 N N N N N N 0.950   -0.975 -1.659 5.990  0.232  0.124  O01 A1JE6 2  
A1JE6 C02 C02 C 0 1 Y N N N N N -0.251  -1.151 -2.326 4.645  0.046  0.095  C02 A1JE6 3  
A1JE6 C03 C03 C 0 1 Y N N N N N -0.216  -1.908 -3.442 4.110  -1.198 0.403  C03 A1JE6 4  
A1JE6 C04 C04 C 0 1 Y N N N N N -1.326  -2.129 -4.173 2.745  -1.389 0.374  C04 A1JE6 5  
A1JE6 C05 C05 C 0 1 Y N N N N N -2.519  -1.600 -3.806 1.901  -0.333 0.035  C05 A1JE6 6  
A1JE6 C06 C06 C 0 1 Y N N N N N -2.557  -0.844 -2.680 2.441  0.915  -0.274 C06 A1JE6 7  
A1JE6 C07 C07 C 0 1 Y N N N N N -1.442  -0.622 -1.951 3.807  1.102  -0.239 C07 A1JE6 8  
A1JE6 C08 C08 C 0 1 Y N N N N N -3.713  -1.838 -4.592 0.432  -0.535 0.002  C08 A1JE6 9  
A1JE6 N01 N01 N 0 1 Y N N N N N -3.687  -2.356 -5.861 -0.204 -1.647 0.268  N01 A1JE6 10 
A1JE6 O02 O02 O 0 1 Y N N N N N -5.174  -2.612 -6.212 -1.400 -1.480 0.150  O02 A1JE6 11 
A1JE6 C09 C09 C 0 1 Y N N N N N -5.832  -2.163 -5.049 -1.653 -0.219 -0.211 C09 A1JE6 12 
A1JE6 N02 N02 N 0 1 Y N N N N N -4.973  -1.712 -4.089 -0.500 0.395  -0.303 N02 A1JE6 13 
A1JE6 C10 C10 C 0 1 N N S N N N -7.304  -2.370 -4.837 -3.011 0.386  -0.459 C10 A1JE6 14 
A1JE6 C11 C11 C 0 1 N N N N N N -8.012  -1.105 -4.326 -3.739 0.642  0.879  C11 A1JE6 15 
A1JE6 C12 C12 C 0 1 N N R N N N -8.553  -1.485 -2.950 -5.220 0.314  0.599  C12 A1JE6 16 
A1JE6 O03 O03 O 0 1 N N N N N N -9.936  -1.827 -3.070 -6.032 1.472  0.806  O03 A1JE6 17 
A1JE6 C13 C13 C 0 1 N N N N N N -7.756  -2.721 -2.557 -5.263 -0.112 -0.884 C13 A1JE6 18 
A1JE6 N03 N03 N 0 1 N N N N N N -7.631  -3.416 -3.845 -3.883 -0.577 -1.180 N03 A1JE6 19 
A1JE6 H01 H01 H 0 1 N N N N N N 1.971   -0.161 -0.057 7.561  1.548  -0.142 H01 A1JE6 20 
A1JE6 H02 H02 H 0 1 N N N N N N 0.595   0.810  -0.681 6.164  1.793  -1.217 H02 A1JE6 21 
A1JE6 H03 H03 H 0 1 N N N N N N 0.283   -0.679 0.274  6.061  2.263  0.496  H03 A1JE6 22 
A1JE6 H04 H04 H 0 1 N N N N N N 0.720   -2.346 -3.756 4.764  -2.016 0.666  H04 A1JE6 23 
A1JE6 H05 H05 H 0 1 N N N N N N -1.264  -2.736 -5.064 2.330  -2.357 0.614  H05 A1JE6 24 
A1JE6 H06 H06 H 0 1 N N N N N N -3.494  -0.413 -2.361 1.790  1.735  -0.538 H06 A1JE6 25 
A1JE6 H07 H07 H 0 1 N N N N N N -1.500  -0.016 -1.059 4.225  2.069  -0.474 H07 A1JE6 26 
A1JE6 H08 H08 H 0 1 N N N N N N -7.757  -2.645 -5.801 -2.917 1.313  -1.024 H08 A1JE6 27 
A1JE6 H09 H09 H 0 1 N N N N N N -7.301  -0.270 -4.245 -3.346 -0.014 1.655  H09 A1JE6 28 
A1JE6 H10 H10 H 0 1 N N N N N N -8.834  -0.823 -5.000 -3.631 1.686  1.174  H10 A1JE6 29 
A1JE6 H11 H11 H 0 1 N N N N N N -8.388  -0.670 -2.230 -5.555 -0.502 1.239  H11 A1JE6 30 
A1JE6 H12 H12 H 0 1 N N N N N N -10.279 -2.065 -2.217 -6.974 1.325  0.644  H12 A1JE6 31 
A1JE6 H13 H13 H 0 1 N N N N N N -6.771  -2.450 -2.150 -5.976 -0.925 -1.026 H13 A1JE6 32 
A1JE6 H14 H14 H 0 1 N N N N N N -8.301  -3.333 -1.822 -5.522 0.737  -1.517 H14 A1JE6 33 
A1JE6 H15 H15 H 0 1 N N N N N N -8.492  -3.865 -4.083 -3.700 -0.557 -2.172 H15 A1JE6 34 
# 
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 
A1JE6 C01 O01 SING N N 1  
A1JE6 C01 H01 SING N N 2  
A1JE6 C01 H02 SING N N 3  
A1JE6 C01 H03 SING N N 4  
A1JE6 O01 C02 SING N N 5  
A1JE6 C02 C03 DOUB Y N 6  
A1JE6 C02 C07 SING Y N 7  
A1JE6 C03 C04 SING Y N 8  
A1JE6 C03 H04 SING N N 9  
A1JE6 C04 C05 DOUB Y N 10 
A1JE6 C04 H05 SING N N 11 
A1JE6 C05 C06 SING Y N 12 
A1JE6 C05 C08 SING N N 13 
A1JE6 C06 C07 DOUB Y N 14 
A1JE6 C06 H06 SING N N 15 
A1JE6 C07 H07 SING N N 16 
A1JE6 C08 N01 DOUB Y N 17 
A1JE6 C08 N02 SING Y N 18 
A1JE6 N01 O02 SING Y N 19 
A1JE6 O02 C09 SING Y N 20 
A1JE6 C09 N02 DOUB Y N 21 
A1JE6 C09 C10 SING N N 22 
A1JE6 C10 C11 SING N N 23 
A1JE6 C10 N03 SING N N 24 
A1JE6 C10 H08 SING N N 25 
A1JE6 C11 C12 SING N N 26 
A1JE6 C11 H09 SING N N 27 
A1JE6 C11 H10 SING N N 28 
A1JE6 C12 O03 SING N N 29 
A1JE6 C12 C13 SING N N 30 
A1JE6 C12 H11 SING N N 31 
A1JE6 O03 H12 SING N N 32 
A1JE6 C13 N03 SING N N 33 
A1JE6 C13 H13 SING N N 34 
A1JE6 C13 H14 SING N N 35 
A1JE6 N03 H15 SING N N 36 
# 
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 
A1JE6 InChI            InChI                1.06  "InChI=1S/C13H15N3O3/c1-18-10-4-2-8(3-5-10)12-15-13(19-16-12)11-6-9(17)7-14-11/h2-5,9,11,14,17H,6-7H2,1H3/t9-,11+/m1/s1" 
A1JE6 InChIKey         InChI                1.06  JTHXPLUWNAFDOP-KOLCDFICSA-N                                                                                              
A1JE6 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2noc(n2)[C@@H]3C[C@@H](O)CN3"                                                                              
A1JE6 SMILES           CACTVS               3.385 "COc1ccc(cc1)c2noc(n2)[CH]3C[CH](O)CN3"                                                                                  
A1JE6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)c2nc(on2)[C@@H]3C[C@H](CN3)O"                                                                               
A1JE6 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)c2nc(on2)C3CC(CN3)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JE6 
_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-methoxyphenyl)-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 
A1JE6 "Create component" 2025-06-03 PDBE 
A1JE6 "Initial release"  2025-12-31 RCSB 
# 
