data_A1JEL
# 
_chem_comp.id                                    A1JEL 
_chem_comp.name                                  "4-[2-[[(3~{R})-3-oxidanylpyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H21 N3 O2 S" 
_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                        283.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEL 
_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        9REM 
_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 
A1JEL C10 C1  C 0 1 N N N N N N -28.950 23.686 -34.236 -2.574 1.028  -1.048 C10 A1JEL 1  
A1JEL C01 C2  C 0 1 N N N N N N -28.837 24.506 -39.453 2.069  -0.938 -1.152 C01 A1JEL 2  
A1JEL C02 C3  C 0 1 N N N N N N -30.992 25.423 -39.804 4.275  -0.004 -0.712 C02 A1JEL 3  
A1JEL C03 C4  C 0 1 N N R N N N -31.756 25.969 -40.997 4.823  1.256  -0.010 C03 A1JEL 4  
A1JEL C04 C5  C 0 1 N N N N N N -30.695 26.282 -42.048 3.578  2.103  0.323  C04 A1JEL 5  
A1JEL C05 C6  C 0 1 N N N N N N -29.411 25.676 -41.490 2.382  1.283  -0.206 C05 A1JEL 6  
A1JEL C06 C7  C 0 1 Y N N N N N -30.065 21.654 -36.959 -1.267 -2.049 0.660  C06 A1JEL 7  
A1JEL C07 C8  C 0 1 Y N N N N N -29.226 23.486 -38.418 0.734  -1.236 -0.521 C07 A1JEL 8  
A1JEL C08 C9  C 0 1 Y N N N N N -29.119 22.442 -36.421 -1.411 -0.911 -0.026 C08 A1JEL 9  
A1JEL C09 C10 C 0 1 N N N N N N -28.475 22.553 -35.116 -2.713 -0.154 -0.086 C09 A1JEL 10 
A1JEL C11 C11 C 0 1 N N N N N N -28.276 23.722 -32.850 -3.879 1.828  -1.058 C11 A1JEL 11 
A1JEL C12 C12 C 0 1 N N N N N N -26.549 22.174 -33.514 -4.354 1.190  1.231  C12 A1JEL 12 
A1JEL C13 C13 C 0 1 N N N N N N -27.054 22.149 -34.950 -3.064 0.371  1.309  C13 A1JEL 13 
A1JEL N01 N1  N 0 1 N N N N N N -29.874 24.733 -40.453 2.872  -0.119 -0.235 N01 A1JEL 14 
A1JEL N02 N2  N 0 1 Y N N N N N -28.659 23.489 -37.214 -0.322 -0.504 -0.646 N02 A1JEL 15 
A1JEL N03 N3  N 0 1 N N N N N N -26.826 23.518 -32.966 -4.170 2.309  0.299  N03 A1JEL 16 
A1JEL O01 O1  O 0 1 N N N N N N -32.619 24.942 -41.502 5.513  0.896  1.189  O01 A1JEL 17 
A1JEL O02 O2  O 0 1 N N N N N N -29.102 21.400 -34.377 -3.750 -1.024 -0.544 O02 A1JEL 18 
A1JEL S01 S1  S 0 1 Y N N N N N -30.389 22.201 -38.589 0.397  -2.593 0.463  S01 A1JEL 19 
A1JEL H13 H1  H 0 1 N N N N N N -28.739 24.636 -34.749 -1.757 1.670  -0.720 H13 A1JEL 20 
A1JEL H14 H2  H 0 1 N N N N N N -30.035 23.581 -34.091 -2.366 0.659  -2.052 H14 A1JEL 21 
A1JEL H02 H3  H 0 1 N N N N N N -27.928 24.156 -39.965 2.592  -1.873 -1.355 H02 A1JEL 22 
A1JEL H01 H4  H 0 1 N N N N N N -28.627 25.458 -38.944 1.918  -0.396 -2.086 H01 A1JEL 23 
A1JEL H04 H5  H 0 1 N N N N N N -31.609 24.724 -39.219 4.299  0.123  -1.794 H04 A1JEL 24 
A1JEL H03 H6  H 0 1 N N N N N N -30.637 26.234 -39.151 4.850  -0.883 -0.420 H03 A1JEL 25 
A1JEL H06 H7  H 0 1 N N N N N N -32.311 26.878 -40.723 5.486  1.804  -0.679 H06 A1JEL 26 
A1JEL H07 H8  H 0 1 N N N N N N -30.955 25.821 -43.012 3.493  2.244  1.401  H07 A1JEL 27 
A1JEL H08 H9  H 0 1 N N N N N N -30.587 27.369 -42.179 3.629  3.068  -0.183 H08 A1JEL 28 
A1JEL H10 H10 H 0 1 N N N N N N -28.771 26.455 -41.050 1.530  1.374  0.469  H10 A1JEL 29 
A1JEL H09 H11 H 0 1 N N N N N N -28.855 25.147 -42.278 2.108  1.613  -1.208 H09 A1JEL 30 
A1JEL H11 H12 H 0 1 N N N N N N -30.546 20.821 -36.467 -2.034 -2.545 1.236  H11 A1JEL 31 
A1JEL H15 H13 H 0 1 N N N N N N -28.466 24.700 -32.383 -3.779 2.679  -1.732 H15 A1JEL 32 
A1JEL H16 H14 H 0 1 N N N N N N -28.702 22.926 -32.222 -4.694 1.189  -1.399 H16 A1JEL 33 
A1JEL H18 H15 H 0 1 N N N N N N -25.467 21.976 -33.493 -5.167 0.554  0.879  H18 A1JEL 34 
A1JEL H17 H16 H 0 1 N N N N N N -27.073 21.411 -32.919 -4.599 1.577  2.220  H17 A1JEL 35 
A1JEL H20 H17 H 0 1 N N N N N N -26.942 21.125 -35.335 -3.206 -0.468 1.990  H20 A1JEL 36 
A1JEL H19 H18 H 0 1 N N N N N N -26.431 22.834 -35.544 -2.254 1.003  1.674  H19 A1JEL 37 
A1JEL H21 H20 H 0 1 N N N N N N -26.442 24.211 -33.576 -3.448 2.935  0.623  H21 A1JEL 38 
A1JEL H05 H22 H 0 1 N N N N N N -33.102 25.273 -42.250 5.880  1.649  1.673  H05 A1JEL 39 
A1JEL H12 H23 H 0 1 N N N N N N -28.756 21.364 -33.493 -3.895 -1.796 0.020  H12 A1JEL 40 
# 
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 
A1JEL N01 C01 SING N N 1  
A1JEL N01 C02 SING N N 2  
A1JEL N01 C05 SING N N 3  
A1JEL C01 C07 SING N N 4  
A1JEL C02 C03 SING N N 5  
A1JEL O01 C03 SING N N 6  
A1JEL C03 C04 SING N N 7  
A1JEL C04 C05 SING N N 8  
A1JEL C06 S01 SING Y N 9  
A1JEL C06 C08 DOUB Y N 10 
A1JEL S01 C07 SING Y N 11 
A1JEL C07 N02 DOUB Y N 12 
A1JEL N02 C08 SING Y N 13 
A1JEL C08 C09 SING N N 14 
A1JEL O02 C09 SING N N 15 
A1JEL C09 C10 SING N N 16 
A1JEL C09 C13 SING N N 17 
A1JEL C10 C11 SING N N 18 
A1JEL C11 N03 SING N N 19 
A1JEL C12 N03 SING N N 20 
A1JEL C12 C13 SING N N 21 
A1JEL C10 H13 SING N N 22 
A1JEL C10 H14 SING N N 23 
A1JEL C01 H02 SING N N 24 
A1JEL C01 H01 SING N N 25 
A1JEL C02 H04 SING N N 26 
A1JEL C02 H03 SING N N 27 
A1JEL C03 H06 SING N N 28 
A1JEL C04 H07 SING N N 29 
A1JEL C04 H08 SING N N 30 
A1JEL C05 H10 SING N N 31 
A1JEL C05 H09 SING N N 32 
A1JEL C06 H11 SING N N 33 
A1JEL C11 H15 SING N N 34 
A1JEL C11 H16 SING N N 35 
A1JEL C12 H18 SING N N 36 
A1JEL C12 H17 SING N N 37 
A1JEL C13 H20 SING N N 38 
A1JEL C13 H19 SING N N 39 
A1JEL N03 H21 SING N N 40 
A1JEL O01 H05 SING N N 41 
A1JEL O02 H12 SING N N 42 
# 
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 
A1JEL InChI            InChI                1.06  "InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2" 
A1JEL InChIKey         InChI                1.06  HKRDPRBIEVSRIY-UHFFFAOYSA-N                                                                            
A1JEL SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CCN(C1)Cc2scc(n2)C3(O)CCNCC3"                                                                 
A1JEL SMILES           CACTVS               3.385 "O[CH]1CCN(C1)Cc2scc(n2)C3(O)CCNCC3"                                                                   
A1JEL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc(s1)CN2CC[C@H](C2)O)C3(CCNCC3)O"                                                                
A1JEL SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(nc(s1)CN2CCC(C2)O)C3(CCNCC3)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JEL 
_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        "4-[2-[[(3~{R})-3-oxidanylpyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-4-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 
A1JEL "Create component" 2025-06-03 PDBE 
A1JEL "Initial release"  2025-12-31 RCSB 
# 
