data_A1JEH
# 
_chem_comp.id                                    A1JEH 
_chem_comp.name                                  "(2~{S},3~{R},4~{S})-4-azanyl-2-(morpholin-4-ylmethyl)oxolan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 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                        202.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEH 
_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        9RER 
_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 
A1JEH C01 C1  C 0 1 N N N N N N -16.720 3.679 -30.341 2.574  -0.472 -1.505 C01 A1JEH 1  
A1JEH C02 C2  C 0 1 N N S N N N -16.664 3.176 -28.896 3.286  -0.308 -0.138 C02 A1JEH 2  
A1JEH C03 C3  C 0 1 N N R N N N -15.159 3.064 -28.607 2.307  0.613  0.630  C03 A1JEH 3  
A1JEH C04 C4  C 0 1 N N S N N N -14.433 3.528 -29.875 0.966  0.438  -0.108 C04 A1JEH 4  
A1JEH C05 C5  C 0 1 N N N N N N -13.229 4.470 -29.627 -0.101 -0.068 0.864  C05 A1JEH 5  
A1JEH C06 C6  C 0 1 N N N N N N -10.898 4.781 -28.971 -1.992 1.154  -0.028 C06 A1JEH 6  
A1JEH C07 C7  C 0 1 N N N N N N -9.630  4.216 -28.302 -3.300 1.005  -0.808 C07 A1JEH 7  
A1JEH C08 C8  C 0 1 N N N N N N -10.485 1.958 -28.719 -3.615 -1.188 0.102  C08 A1JEH 8  
A1JEH C09 C9  C 0 1 N N N N N N -11.664 2.528 -29.521 -2.310 -1.061 0.891  C09 A1JEH 9  
A1JEH N01 N1  N 0 1 N N N N N N -17.350 4.088 -27.971 3.426  -1.605 0.539  N01 A1JEH 10 
A1JEH N02 N2  N 0 1 N N N N N N -12.049 3.854 -28.990 -1.389 -0.173 0.167  N02 A1JEH 11 
A1JEH O01 O1  O 0 1 N N N N N N -9.351  2.829 -28.559 -4.170 0.114  -0.105 O01 A1JEH 12 
A1JEH O02 O2  O 0 1 N N N N N N -15.437 4.267 -30.619 1.176  -0.530 -1.151 O02 A1JEH 13 
A1JEH O03 O3  O 0 1 N N N N N N -14.868 1.676 -28.382 2.742  1.973  0.560  O03 A1JEH 14 
A1JEH H02 H1  H 0 1 N N N N N N -17.515 4.432 -30.451 2.773  0.386  -2.146 H02 A1JEH 15 
A1JEH H01 H2  H 0 1 N N N N N N -16.911 2.841 -31.028 2.885  -1.397 -1.991 H01 A1JEH 16 
A1JEH H03 H3  H 0 1 N N N N N N -17.117 2.175 -28.844 4.258  0.171  -0.260 H03 A1JEH 17 
A1JEH H06 H4  H 0 1 N N N N N N -14.881 3.692 -27.747 2.218  0.295  1.668  H06 A1JEH 18 
A1JEH H07 H5  H 0 1 N N N N N N -14.096 2.651 -30.446 0.653  1.388  -0.540 H07 A1JEH 19 
A1JEH H08 H6  H 0 1 N N N N N N -12.913 4.877 -30.599 0.188  -1.049 1.242  H08 A1JEH 20 
A1JEH H09 H7  H 0 1 N N N N N N -13.571 5.291 -28.980 -0.193 0.629  1.697  H09 A1JEH 21 
A1JEH H10 H8  H 0 1 N N N N N N -10.650 5.042 -30.011 -1.304 1.787  -0.588 H10 A1JEH 22 
A1JEH H11 H9  H 0 1 N N N N N N -11.198 5.689 -28.427 -2.196 1.608  0.942  H11 A1JEH 23 
A1JEH H12 H10 H 0 1 N N N N N N -8.771  4.804 -28.657 -3.779 1.980  -0.906 H12 A1JEH 24 
A1JEH H13 H11 H 0 1 N N N N N N -9.737  4.343 -27.215 -3.089 0.602  -1.799 H13 A1JEH 25 
A1JEH H14 H12 H 0 1 N N N N N N -10.140 1.047 -29.229 -3.413 -1.655 -0.862 H14 A1JEH 26 
A1JEH H15 H13 H 0 1 N N N N N N -10.854 1.699 -27.716 -4.322 -1.800 0.662  H15 A1JEH 27 
A1JEH H17 H14 H 0 1 N N N N N N -12.521 1.843 -29.444 -2.520 -0.643 1.876  H17 A1JEH 28 
A1JEH H16 H15 H 0 1 N N N N N N -11.370 2.630 -30.576 -1.855 -2.045 1.003  H16 A1JEH 29 
A1JEH H05 H16 H 0 1 N N N N N N -17.292 3.726 -27.041 3.987  -2.240 -0.007 H05 A1JEH 30 
A1JEH H04 H17 H 0 1 N N N N N N -16.915 4.988 -28.006 3.809  -1.489 1.466  H04 A1JEH 31 
A1JEH H18 H20 H 0 1 N N N N N N -13.942 1.572 -28.200 3.609  2.129  0.959  H18 A1JEH 32 
# 
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 
A1JEH C01 O02 SING N N 1  
A1JEH C01 C02 SING N N 2  
A1JEH C02 N01 SING N N 3  
A1JEH C02 C03 SING N N 4  
A1JEH C03 O03 SING N N 5  
A1JEH C03 C04 SING N N 6  
A1JEH C04 C05 SING N N 7  
A1JEH C04 O02 SING N N 8  
A1JEH C05 N02 SING N N 9  
A1JEH N02 C06 SING N N 10 
A1JEH N02 C09 SING N N 11 
A1JEH C06 C07 SING N N 12 
A1JEH C07 O01 SING N N 13 
A1JEH O01 C08 SING N N 14 
A1JEH C08 C09 SING N N 15 
A1JEH C01 H02 SING N N 16 
A1JEH C01 H01 SING N N 17 
A1JEH C02 H03 SING N N 18 
A1JEH C03 H06 SING N N 19 
A1JEH C04 H07 SING N N 20 
A1JEH C05 H08 SING N N 21 
A1JEH C05 H09 SING N N 22 
A1JEH C06 H10 SING N N 23 
A1JEH C06 H11 SING N N 24 
A1JEH C07 H12 SING N N 25 
A1JEH C07 H13 SING N N 26 
A1JEH C08 H14 SING N N 27 
A1JEH C08 H15 SING N N 28 
A1JEH C09 H17 SING N N 29 
A1JEH C09 H16 SING N N 30 
A1JEH N01 H05 SING N N 31 
A1JEH N01 H04 SING N N 32 
A1JEH O03 H18 SING N N 33 
# 
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 
A1JEH InChI            InChI                1.06  "InChI=1S/C9H18N2O3/c10-7-6-14-8(9(7)12)5-11-1-3-13-4-2-11/h7-9,12H,1-6,10H2/t7-,8?,9+/m0/s1" 
A1JEH InChIKey         InChI                1.06  XZGYTFGXECDMCE-UBGVJBJISA-N                                                                   
A1JEH SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O"                                                          
A1JEH SMILES           CACTVS               3.385 "N[CH]1CO[CH](CN2CCOCC2)[CH]1O"                                                               
A1JEH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1COCCN1C[C@H]2[C@@H]([C@H](CO2)N)O"                                                         
A1JEH SMILES           "OpenEye OEToolkits" 2.0.7 "C1COCCN1CC2C(C(CO2)N)O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JEH 
_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        "(2~{S},3~{R},4~{S})-4-azanyl-2-(morpholin-4-ylmethyl)oxolan-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 
A1JEH "Create component" 2025-06-03 PDBE 
A1JEH "Initial release"  2025-12-31 RCSB 
# 
