data_A1JE2
# 
_chem_comp.id                                    A1JE2 
_chem_comp.name                                  "1-[4-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N3 O4" 
_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                        271.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE2 
_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        9RE1 
_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 
A1JE2 C10 C1  C 0 1 N N S N N N -8.083  1.730 -18.704 -2.981 -0.265 1.179  C10 A1JE2 1  
A1JE2 C11 C2  C 0 1 N N S N N N -8.305  2.735 -19.854 -2.313 1.103  0.960  C11 A1JE2 2  
A1JE2 C01 C3  C 0 1 N N N N N N -16.468 4.901 -20.641 5.076  1.110  -0.356 C01 A1JE2 3  
A1JE2 C02 C4  C 0 1 N N N N N N -15.963 3.514 -20.294 4.289  -0.137 -0.046 C02 A1JE2 4  
A1JE2 C03 C5  C 0 1 N N N N N N -14.006 4.619 -19.203 2.186  -1.255 0.539  C03 A1JE2 5  
A1JE2 C04 C6  C 0 1 N N N N N N -12.479 4.498 -19.359 0.939  -1.260 -0.353 C04 A1JE2 6  
A1JE2 C05 C7  C 0 1 N N N N N N -12.679 2.049 -19.495 1.036  1.146  -0.638 C05 A1JE2 7  
A1JE2 C06 C8  C 0 1 N N N N N N -14.208 2.101 -19.277 2.286  1.250  0.241  C06 A1JE2 8  
A1JE2 C07 C9  C 0 1 N N R N N N -10.544 3.081 -18.709 -1.069 -0.022 -0.894 C07 A1JE2 9  
A1JE2 C08 C10 C 0 1 N N R N N N -10.073 1.988 -17.723 -1.846 -1.284 -0.489 C08 A1JE2 10 
A1JE2 C09 C11 C 0 1 N N N N N N -7.849  2.440 -17.385 -3.965 -0.500 0.009  C09 A1JE2 11 
A1JE2 C12 C12 C 0 1 N N S N N N -9.835  2.852 -20.081 -1.895 1.211  -0.511 C12 A1JE2 12 
A1JE2 N01 N1  N 0 1 N N N N N N -14.753 3.427 -19.633 2.973  -0.050 0.234  N01 A1JE2 13 
A1JE2 N02 N2  N 0 1 N N N N N N -12.022 3.201 -18.824 0.220  0.010  -0.191 N02 A1JE2 14 
A1JE2 N03 N3  N 0 1 N N N N N N -7.619  2.335 -21.121 -1.127 1.215  1.820  N03 A1JE2 15 
A1JE2 O01 O1  O 0 1 N N N N N N -16.584 2.486 -20.609 4.839  -1.217 -0.047 O01 A1JE2 16 
A1JE2 O02 O2  O 0 1 N N N N N N -9.145  2.578 -16.799 -3.187 -1.171 -1.000 O02 A1JE2 17 
A1JE2 O03 O3  O 0 1 N N N N N N -9.334  1.024 -18.462 -1.969 -1.277 0.950  O03 A1JE2 18 
A1JE2 O04 O4  O 0 1 N N N N N N -10.086 3.894 -21.044 -3.060 1.280  -1.334 O04 A1JE2 19 
A1JE2 H16 H1  H 0 1 N N N N N N -7.257  1.042 -18.939 -3.448 -0.350 2.160  H16 A1JE2 20 
A1JE2 H17 H2  H 0 1 N N N N N N -7.926  3.717 -19.535 -3.018 1.898  1.203  H17 A1JE2 21 
A1JE2 H03 H3  H 0 1 N N N N N N -17.420 4.819 -21.185 6.115  0.844  -0.554 H03 A1JE2 22 
A1JE2 H02 H4  H 0 1 N N N N N N -16.622 5.477 -19.717 4.653  1.599  -1.233 H02 A1JE2 23 
A1JE2 H01 H5  H 0 1 N N N N N N -15.727 5.413 -21.273 5.032  1.789  0.496  H01 A1JE2 24 
A1JE2 H04 H6  H 0 1 N N N N N N -14.347 5.475 -19.804 1.886  -1.240 1.587  H04 A1JE2 25 
A1JE2 H05 H7  H 0 1 N N N N N N -14.231 4.803 -18.142 2.782  -2.145 0.340  H05 A1JE2 26 
A1JE2 H06 H8  H 0 1 N N N N N N -12.214 4.567 -20.424 1.237  -1.379 -1.394 H06 A1JE2 27 
A1JE2 H07 H9  H 0 1 N N N N N N -11.990 5.314 -18.806 0.289  -2.086 -0.064 H07 A1JE2 28 
A1JE2 H08 H10 H 0 1 N N N N N N -12.465 2.087 -20.573 0.456  2.065  -0.557 H08 A1JE2 29 
A1JE2 H09 H11 H 0 1 N N N N N N -12.284 1.112 -19.076 1.333  0.994  -1.676 H09 A1JE2 30 
A1JE2 H11 H12 H 0 1 N N N N N N -14.427 1.895 -18.219 2.951  2.017  -0.156 H11 A1JE2 31 
A1JE2 H10 H13 H 0 1 N N N N N N -14.686 1.336 -19.906 1.997  1.509  1.260  H10 A1JE2 32 
A1JE2 H12 H14 H 0 1 N N N N N N -10.168 4.039 -18.320 -0.900 -0.027 -1.971 H12 A1JE2 33 
A1JE2 H13 H15 H 0 1 N N N N N N -10.937 1.542 -17.208 -1.356 -2.187 -0.855 H13 A1JE2 34 
A1JE2 H14 H16 H 0 1 N N N N N N -7.395  3.428 -17.554 -4.793 -1.132 0.331  H14 A1JE2 35 
A1JE2 H15 H17 H 0 1 N N N N N N -7.194  1.841 -16.735 -4.339 0.451  -0.369 H15 A1JE2 36 
A1JE2 H20 H18 H 0 1 N N N N N N -10.190 1.892 -20.485 -1.294 2.110  -0.653 H20 A1JE2 37 
A1JE2 H19 H20 H 0 1 N N N N N N -7.797  3.020 -21.828 -1.377 1.131  2.794  H19 A1JE2 38 
A1JE2 H18 H21 H 0 1 N N N N N N -6.634  2.270 -20.960 -0.430 0.532  1.565  H18 A1JE2 39 
A1JE2 H21 H23 H 0 1 N N N N N N -9.629  3.695 -21.853 -3.632 2.037  -1.144 H21 A1JE2 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 
A1JE2 C01 C02 SING N N 1  
A1JE2 C02 O01 DOUB N N 2  
A1JE2 C02 N01 SING N N 3  
A1JE2 N01 C03 SING N N 4  
A1JE2 N01 C06 SING N N 5  
A1JE2 C03 C04 SING N N 6  
A1JE2 C04 N02 SING N N 7  
A1JE2 N02 C05 SING N N 8  
A1JE2 N02 C07 SING N N 9  
A1JE2 C05 C06 SING N N 10 
A1JE2 C07 C08 SING N N 11 
A1JE2 C07 C12 SING N N 12 
A1JE2 C08 O02 SING N N 13 
A1JE2 C08 O03 SING N N 14 
A1JE2 O02 C09 SING N N 15 
A1JE2 C09 C10 SING N N 16 
A1JE2 C10 O03 SING N N 17 
A1JE2 C10 C11 SING N N 18 
A1JE2 C11 N03 SING N N 19 
A1JE2 C11 C12 SING N N 20 
A1JE2 C12 O04 SING N N 21 
A1JE2 C10 H16 SING N N 22 
A1JE2 C11 H17 SING N N 23 
A1JE2 C01 H03 SING N N 24 
A1JE2 C01 H02 SING N N 25 
A1JE2 C01 H01 SING N N 26 
A1JE2 C03 H04 SING N N 27 
A1JE2 C03 H05 SING N N 28 
A1JE2 C04 H06 SING N N 29 
A1JE2 C04 H07 SING N N 30 
A1JE2 C05 H08 SING N N 31 
A1JE2 C05 H09 SING N N 32 
A1JE2 C06 H11 SING N N 33 
A1JE2 C06 H10 SING N N 34 
A1JE2 C07 H12 SING N N 35 
A1JE2 C08 H13 SING N N 36 
A1JE2 C09 H14 SING N N 37 
A1JE2 C09 H15 SING N N 38 
A1JE2 C12 H20 SING N N 39 
A1JE2 N03 H19 SING N N 40 
A1JE2 N03 H18 SING N N 41 
A1JE2 O04 H21 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 
A1JE2 InChI            InChI                1.06  "InChI=1S/C12H21N3O4/c1-7(16)14-2-4-15(5-3-14)10-11(17)9(13)8-6-18-12(10)19-8/h8-12,17H,2-6,13H2,1H3/t8-,9-,10-,11?,12-/m1/s1" 
A1JE2 InChIKey         InChI                1.06  SMKPDPYRSRUSLD-JIPOKYKOSA-N                                                                                                    
A1JE2 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCN(CC1)[C@@H]2[C@@H](O)[C@H](N)[C@H]3CO[C@@H]2O3"                                                                    
A1JE2 SMILES           CACTVS               3.385 "CC(=O)N1CCN(CC1)[CH]2[CH](O)[CH](N)[CH]3CO[CH]2O3"                                                                            
A1JE2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O"                                                                    
A1JE2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C2C(C(C3COC2O3)N)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JE2 
_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        "1-[4-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JE2 "Create component" 2025-06-03 PDBE 
A1JE2 "Initial release"  2025-12-31 RCSB 
# 
