data_A1JE1
# 
_chem_comp.id                                    A1JE1 
_chem_comp.name                                  "(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N2 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                        230.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JE1 
_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        9RE2 
_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 
A1JE1 C10 C1  C 0 1 N N N N N N 4.416  25.348 -45.528 -1.838 -1.007 -0.753 C10 A1JE1 1  
A1JE1 C01 C2  C 0 1 N N S N N N 7.776  27.296 -46.645 1.396  -1.284 0.745  C01 A1JE1 2  
A1JE1 C02 C3  C 0 1 N N R N N N 8.327  26.832 -47.992 2.107  -0.016 1.247  C02 A1JE1 3  
A1JE1 C03 C4  C 0 1 N N N N N N 9.375  25.751 -47.886 3.124  0.413  0.164  C03 A1JE1 4  
A1JE1 C04 C5  C 0 1 N N S N N N 7.263  24.864 -48.049 1.046  1.363  -0.197 C04 A1JE1 5  
A1JE1 C05 C6  C 0 1 N N R N N N 6.499  25.025 -46.713 0.235  0.240  -0.861 C05 A1JE1 6  
A1JE1 C06 C7  C 0 1 N N S N N N 7.228  26.078 -45.829 1.008  -1.077 -0.723 C06 A1JE1 7  
A1JE1 C07 C8  C 0 1 N N N N N N 4.361  24.872 -47.947 -1.832 1.369  -0.299 C07 A1JE1 8  
A1JE1 C08 C9  C 0 1 N N N N N N 2.827  24.986 -47.894 -3.157 1.216  0.455  C08 A1JE1 9  
A1JE1 C09 C10 C 0 1 N N N N N N 3.035  26.002 -45.635 -3.163 -1.137 0.004  C09 A1JE1 10 
A1JE1 N01 N1  N 0 1 N N N N N N 6.727  28.299 -47.002 0.188  -1.522 1.546  N01 A1JE1 11 
A1JE1 N02 N2  N 0 1 N N N N N N 5.101  25.476 -46.818 -1.070 0.116  -0.198 N02 A1JE1 12 
A1JE1 O01 O1  O 0 1 N N N N N N 8.621  24.558 -47.724 2.394  1.303  -0.700 O01 A1JE1 13 
A1JE1 O02 O2  O 0 1 N N N N N N 7.269  26.141 -48.685 1.136  1.060  1.213  O02 A1JE1 14 
A1JE1 O03 O3  O 0 1 N N N N N N 8.257  25.422 -45.033 2.189  -1.023 -1.526 O03 A1JE1 15 
A1JE1 O04 O4  O 0 1 N N N N N N 2.212  25.460 -46.675 -3.876 0.100  -0.078 O04 A1JE1 16 
A1JE1 H18 H1  H 0 1 N N N N N N 4.302  24.284 -45.274 -1.266 -1.929 -0.645 H18 A1JE1 17 
A1JE1 H17 H2  H 0 1 N N N N N N 5.004  25.851 -44.746 -2.039 -0.825 -1.809 H17 A1JE1 18 
A1JE1 H03 H3  H 0 1 N N N N N N 8.577  27.781 -46.069 2.069  -2.138 0.829  H03 A1JE1 19 
A1JE1 H04 H4  H 0 1 N N N N N N 8.705  27.688 -48.570 2.566  -0.153 2.226  H04 A1JE1 20 
A1JE1 H05 H5  H 0 1 N N N N N N 9.985  25.707 -48.800 3.966  0.934  0.620  H05 A1JE1 21 
A1JE1 H06 H6  H 0 1 N N N N N N 10.027 25.922 -47.017 3.472  -0.456 -0.395 H06 A1JE1 22 
A1JE1 H07 H7  H 0 1 N N N N N N 6.795  24.087 -48.671 0.588  2.337  -0.366 H07 A1JE1 23 
A1JE1 H08 H8  H 0 1 N N N N N N 6.527  24.060 -46.185 0.091  0.469  -1.917 H08 A1JE1 24 
A1JE1 H09 H9  H 0 1 N N N N N N 6.475  26.481 -45.136 0.380  -1.904 -1.054 H09 A1JE1 25 
A1JE1 H11 H10 H 0 1 N N N N N N 4.702  25.361 -48.871 -2.033 1.590  -1.347 H11 A1JE1 26 
A1JE1 H12 H11 H 0 1 N N N N N N 4.617  23.803 -47.982 -1.256 2.183  0.141  H12 A1JE1 27 
A1JE1 H13 H12 H 0 1 N N N N N N 2.525  25.673 -48.698 -2.957 1.048  1.513  H13 A1JE1 28 
A1JE1 H14 H13 H 0 1 N N N N N N 2.420  23.984 -48.095 -3.751 2.122  0.335  H14 A1JE1 29 
A1JE1 H15 H14 H 0 1 N N N N N N 3.175  27.076 -45.829 -3.760 -1.932 -0.442 H15 A1JE1 30 
A1JE1 H16 H15 H 0 1 N N N N N N 2.513  25.868 -44.676 -2.963 -1.374 1.049  H16 A1JE1 31 
A1JE1 H02 H16 H 0 1 N N N N N N 6.310  28.658 -46.167 0.419  -1.646 2.520  H02 A1JE1 32 
A1JE1 H1  H17 H 0 1 N N N N N N 7.144  29.049 -47.515 -0.479 -0.775 1.425  H1  A1JE1 33 
A1JE1 H10 H20 H 0 1 N N N N N N 7.875  24.693 -44.559 2.730  -1.824 -1.484 H10 A1JE1 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 
A1JE1 N01 C01 SING N N 1  
A1JE1 C01 C02 SING N N 2  
A1JE1 C01 C06 SING N N 3  
A1JE1 C02 C03 SING N N 4  
A1JE1 C02 O02 SING N N 5  
A1JE1 C03 O01 SING N N 6  
A1JE1 O01 C04 SING N N 7  
A1JE1 C04 O02 SING N N 8  
A1JE1 C04 C05 SING N N 9  
A1JE1 C05 C06 SING N N 10 
A1JE1 C05 N02 SING N N 11 
A1JE1 C06 O03 SING N N 12 
A1JE1 N02 C07 SING N N 13 
A1JE1 N02 C10 SING N N 14 
A1JE1 C07 C08 SING N N 15 
A1JE1 C08 O04 SING N N 16 
A1JE1 O04 C09 SING N N 17 
A1JE1 C09 C10 SING N N 18 
A1JE1 C10 H18 SING N N 19 
A1JE1 C10 H17 SING N N 20 
A1JE1 C01 H03 SING N N 21 
A1JE1 C02 H04 SING N N 22 
A1JE1 C03 H05 SING N N 23 
A1JE1 C03 H06 SING N N 24 
A1JE1 C04 H07 SING N N 25 
A1JE1 C05 H08 SING N N 26 
A1JE1 C06 H09 SING N N 27 
A1JE1 C07 H11 SING N N 28 
A1JE1 C07 H12 SING N N 29 
A1JE1 C08 H13 SING N N 30 
A1JE1 C08 H14 SING N N 31 
A1JE1 C09 H15 SING N N 32 
A1JE1 C09 H16 SING N N 33 
A1JE1 N01 H02 SING N N 34 
A1JE1 N01 H1  SING N N 35 
A1JE1 O03 H10 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 
A1JE1 InChI            InChI                1.06  "InChI=1S/C10H18N2O4/c11-7-6-5-15-10(16-6)8(9(7)13)12-1-3-14-4-2-12/h6-10,13H,1-5,11H2" 
A1JE1 InChIKey         InChI                1.06  JBSAPHFJJWTFLL-UHFFFAOYSA-N                                                             
A1JE1 SMILES_CANONICAL CACTVS               3.385 "N[C@H]1[C@H](O)[C@H]([C@H]2OC[C@@H]1O2)N3CCOCC3"                                       
A1JE1 SMILES           CACTVS               3.385 "N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCOCC3"                                             
A1JE1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1COCCN1[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O"                                     
A1JE1 SMILES           "OpenEye OEToolkits" 2.0.7 "C1COCCN1C2C(C(C3COC2O3)N)O"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JE1 
_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~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-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 
A1JE1 "Create component" 2025-06-03 PDBE 
A1JE1 "Initial release"  2025-12-31 RCSB 
# 
