data_A1JE7
# 
_chem_comp.id                                    A1JE7 
_chem_comp.name                                  "(3~{R},5~{S})-5-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N5 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                        233.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE7 
_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        9RDV 
_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 
A1JE7 C01 C1  C 0 1 N N R N N N -18.456 2.992 -31.253 -4.449 -0.124 -0.591 C01 A1JE7 1  
A1JE7 C02 C2  C 0 1 N N N N N N -18.556 2.199 -29.959 -4.461 0.386  0.866  C02 A1JE7 2  
A1JE7 C03 C3  C 0 1 N N S N N N -16.446 1.779 -31.050 -2.256 -0.314 0.483  C03 A1JE7 3  
A1JE7 C04 C4  C 0 1 N N N N N N -16.957 3.190 -31.386 -2.999 -0.585 -0.843 C04 A1JE7 4  
A1JE7 C05 C5  C 0 1 Y N N N N N -15.035 1.794 -30.578 -0.853 0.164  0.212  C05 A1JE7 5  
A1JE7 C06 C6  C 0 1 Y N N N N N -12.968 2.226 -29.954 1.251  0.300  -0.004 C06 A1JE7 6  
A1JE7 C07 C7  C 0 1 Y N N N N N -11.758 2.851 -29.535 2.701  -0.021 -0.012 C07 A1JE7 7  
A1JE7 C08 C8  C 0 1 Y N N N N N -10.622 2.276 -29.071 3.628  0.943  -0.405 C08 A1JE7 8  
A1JE7 C09 C9  C 0 1 Y N N N N N -9.556  4.319 -28.720 5.326  -0.549 -0.044 C09 A1JE7 9  
A1JE7 C10 C10 C 0 1 Y N N N N N -10.710 4.907 -29.184 4.408  -1.508 0.352  C10 A1JE7 10 
A1JE7 N01 N1  N 0 1 N N N N N N -17.378 1.285 -29.986 -3.049 0.754  1.145  N01 A1JE7 11 
A1JE7 N02 N2  N 0 1 Y N N N N N -14.173 2.783 -30.255 0.247  -0.532 0.351  N02 A1JE7 12 
A1JE7 N03 N3  N 0 1 Y N N N N N -12.984 0.875 -30.078 0.707  1.441  -0.339 N03 A1JE7 13 
A1JE7 N04 N4  N 0 1 Y N N N N N -9.514  2.914 -28.681 4.916  0.653  -0.411 N04 A1JE7 14 
A1JE7 N05 N5  N 0 1 Y N N N N N -11.837 4.259 -29.590 3.119  -1.226 0.361  N05 A1JE7 15 
A1JE7 O01 O1  O 0 1 N N N N N N -18.920 2.195 -32.380 -5.352 -1.222 -0.740 O01 A1JE7 16 
A1JE7 O02 O2  O 0 1 Y N N N N N -14.371 0.577 -30.486 -0.498 1.378  -0.222 O02 A1JE7 17 
A1JE7 H02 H1  H 0 1 N N N N N N -18.983 3.954 -31.175 -4.715 0.681  -1.276 H02 A1JE7 18 
A1JE7 H04 H2  H 0 1 N N N N N N -18.508 2.869 -29.088 -5.107 1.260  0.957  H04 A1JE7 19 
A1JE7 H03 H3  H 0 1 N N N N N N -19.493 1.624 -29.927 -4.790 -0.403 1.542  H03 A1JE7 20 
A1JE7 H06 H4  H 0 1 N N N N N N -16.533 1.142 -31.943 -2.238 -1.214 1.099  H06 A1JE7 21 
A1JE7 H07 H5  H 0 1 N N N N N N -16.678 3.489 -32.407 -2.975 -1.649 -1.080 H07 A1JE7 22 
A1JE7 H08 H6  H 0 1 N N N N N N -16.583 3.937 -30.670 -2.553 -0.006 -1.651 H08 A1JE7 23 
A1JE7 H09 H7  H 0 1 N N N N N N -10.611 1.198 -29.010 3.293  1.925  -0.705 H09 A1JE7 24 
A1JE7 H10 H8  H 0 1 N N N N N N -8.714  4.914 -28.398 6.380  -0.783 -0.049 H10 A1JE7 25 
A1JE7 H11 H9  H 0 1 N N N N N N -10.724 5.986 -29.231 4.748  -2.487 0.654  H11 A1JE7 26 
A1JE7 H1  H10 H 0 1 N N N N N N -16.918 1.295 -29.098 -2.828 1.660  0.760  H1  A1JE7 27 
A1JE7 H01 H12 H 0 1 N N N N N N -18.851 2.705 -33.179 -6.274 -1.002 -0.550 H01 A1JE7 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 
A1JE7 O01 C01 SING N N 1  
A1JE7 C01 C02 SING N N 2  
A1JE7 C01 C04 SING N N 3  
A1JE7 C02 N01 SING N N 4  
A1JE7 N01 C03 SING N N 5  
A1JE7 C03 C04 SING N N 6  
A1JE7 C03 C05 SING N N 7  
A1JE7 C05 N02 DOUB Y N 8  
A1JE7 C05 O02 SING Y N 9  
A1JE7 N02 C06 SING Y N 10 
A1JE7 C06 N03 DOUB Y N 11 
A1JE7 C06 C07 SING N N 12 
A1JE7 N03 O02 SING Y N 13 
A1JE7 C07 C08 DOUB Y N 14 
A1JE7 C07 N05 SING Y N 15 
A1JE7 C08 N04 SING Y N 16 
A1JE7 N04 C09 DOUB Y N 17 
A1JE7 C09 C10 SING Y N 18 
A1JE7 C10 N05 DOUB Y N 19 
A1JE7 C01 H02 SING N N 20 
A1JE7 C02 H04 SING N N 21 
A1JE7 C02 H03 SING N N 22 
A1JE7 C03 H06 SING N N 23 
A1JE7 C04 H07 SING N N 24 
A1JE7 C04 H08 SING N N 25 
A1JE7 C08 H09 SING N N 26 
A1JE7 C09 H10 SING N N 27 
A1JE7 C10 H11 SING N N 28 
A1JE7 N01 H1  SING N N 29 
A1JE7 O01 H01 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 
A1JE7 InChI            InChI                1.06  "InChI=1S/C10H11N5O2/c16-6-3-7(13-4-6)10-14-9(15-17-10)8-5-11-1-2-12-8/h1-2,5-7,13,16H,3-4H2/t6-,7+/m1/s1" 
A1JE7 InChIKey         InChI                1.06  PNMROIVKNKNEGP-RQJHMYQMSA-N                                                                                
A1JE7 SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CN[C@@H](C1)c2onc(n2)c3cnccn3"                                                                     
A1JE7 SMILES           CACTVS               3.385 "O[CH]1CN[CH](C1)c2onc(n2)c3cnccn3"                                                                        
A1JE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(cn1)c2nc(on2)[C@@H]3C[C@H](CN3)O"                                                                   
A1JE7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(cn1)c2nc(on2)C3CC(CN3)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JE7 
_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-pyrazin-2-yl-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 
A1JE7 "Create component" 2025-06-03 PDBE 
A1JE7 "Initial release"  2025-12-31 RCSB 
# 
