data_A1JEG
# 
_chem_comp.id                                    A1JEG 
_chem_comp.name                                  "(2~{S},3~{R},4~{R})-4-azanyl-2-(diethylaminomethyl)oxolan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 N2 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                        188.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEG 
_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        9RES 
_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 
A1JEG C01 C1  C 0 1 N N N N N N -3.976 11.313 -19.106 1.999  -0.326 -1.523 C01 A1JEG 1  
A1JEG C02 C2  C 0 1 N N S N N N -4.093 9.843  -18.704 2.640  -0.742 -0.174 C02 A1JEG 2  
A1JEG C03 C3  C 0 1 N N R N N N -3.563 9.819  -17.242 1.765  0.022  0.849  C03 A1JEG 3  
A1JEG C04 C4  C 0 1 N N S N N N -3.380 11.268 -16.835 0.462  0.322  0.083  C04 A1JEG 4  
A1JEG C05 C5  C 0 1 N N N N N N -3.943 11.465 -15.410 -0.729 -0.295 0.820  C05 A1JEG 5  
A1JEG C06 C6  C 0 1 N N N N N N -4.074 13.932 -15.371 -3.094 -0.773 0.622  C06 A1JEG 6  
A1JEG C07 C7  C 0 1 N N N N N N -5.578 14.134 -15.232 -2.976 -2.232 0.177  C07 A1JEG 7  
A1JEG C08 C8  C 0 1 N N N N N N -3.921 12.651 -13.282 -2.257 1.436  0.091  C08 A1JEG 8  
A1JEG C09 C9  C 0 1 N N N N N N -3.164 13.692 -12.464 -3.294 1.753  -0.988 C09 A1JEG 9  
A1JEG N01 N1  N 0 1 N N N N N N -3.648 8.832  -19.687 4.039  -0.300 -0.101 N01 A1JEG 10 
A1JEG N02 N2  N 0 1 N N N N N N -3.526 12.705 -14.710 -1.965 -0.004 0.082  N02 A1JEG 11 
A1JEG O01 O1  O 0 1 N N N N N N -4.099 11.989 -17.829 0.588  -0.267 -1.222 O01 A1JEG 12 
A1JEG O02 O2  O 0 1 N N N N N N -2.369 9.028  -16.971 2.404  1.237  1.245  O02 A1JEG 13 
A1JEG H01 H1  H 0 1 N N N N N N -4.785 11.605 -19.792 2.366  0.652  -1.837 H01 A1JEG 14 
A1JEG H02 H2  H 0 1 N N N N N N -3.004 11.522 -19.576 2.197  -1.075 -2.289 H02 A1JEG 15 
A1JEG H03 H3  H 0 1 N N N N N N -5.175 9.675  -18.599 2.565  -1.819 -0.024 H03 A1JEG 16 
A1JEG H06 H4  H 0 1 N N N N N N -4.377 9.414  -16.623 1.563  -0.603 1.719  H06 A1JEG 17 
A1JEG H07 H5  H 0 1 N N N N N N -2.311 11.529 -16.847 0.324  1.400  -0.006 H07 A1JEG 18 
A1JEG H08 H6  H 0 1 N N N N N N -5.041 11.471 -15.480 -0.593 -1.375 0.889  H08 A1JEG 19 
A1JEG H09 H7  H 0 1 N N N N N N -3.620 10.609 -14.799 -0.795 0.128  1.822  H09 A1JEG 20 
A1JEG H11 H8  H 0 1 N N N N N N -3.572 14.807 -14.932 -4.030 -0.355 0.251  H11 A1JEG 21 
A1JEG H10 H9  H 0 1 N N N N N N -3.837 13.874 -16.444 -3.080 -0.723 1.711  H10 A1JEG 22 
A1JEG H13 H10 H 0 1 N N N N N N -5.874 15.058 -15.750 -2.933 -2.278 -0.911 H13 A1JEG 23 
A1JEG H14 H11 H 0 1 N N N N N N -6.106 13.278 -15.679 -2.069 -2.668 0.596  H14 A1JEG 24 
A1JEG H12 H12 H 0 1 N N N N N N -5.841 14.211 -14.167 -3.843 -2.791 0.530  H12 A1JEG 25 
A1JEG H15 H13 H 0 1 N N N N N N -5.001 12.845 -13.200 -1.342 1.993  -0.109 H15 A1JEG 26 
A1JEG H16 H14 H 0 1 N N N N N N -3.697 11.650 -12.885 -2.649 1.721  1.067  H16 A1JEG 27 
A1JEG H18 H15 H 0 1 N N N N N N -3.476 13.629 -11.411 -2.940 1.386  -1.951 H18 A1JEG 28 
A1JEG H17 H16 H 0 1 N N N N N N -2.083 13.501 -12.538 -4.238 1.268  -0.738 H17 A1JEG 29 
A1JEG H19 H17 H 0 1 N N N N N N -3.386 14.697 -12.853 -3.443 2.831  -1.043 H19 A1JEG 30 
A1JEG H05 H18 H 0 1 N N N N N N -3.776 7.917  -19.305 4.592  -0.726 -0.829 H05 A1JEG 31 
A1JEG H1  H19 H 0 1 N N N N N N -4.187 8.922  -20.525 4.103  0.706  -0.140 H1  A1JEG 32 
A1JEG H20 H22 H 0 1 N N N N N N -2.148 9.094  -16.050 3.258  1.109  1.681  H20 A1JEG 33 
# 
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 
A1JEG C01 O01 SING N N 1  
A1JEG C01 C02 SING N N 2  
A1JEG C02 N01 SING N N 3  
A1JEG C02 C03 SING N N 4  
A1JEG C03 O02 SING N N 5  
A1JEG C03 C04 SING N N 6  
A1JEG C04 C05 SING N N 7  
A1JEG C04 O01 SING N N 8  
A1JEG C05 N02 SING N N 9  
A1JEG N02 C06 SING N N 10 
A1JEG N02 C08 SING N N 11 
A1JEG C06 C07 SING N N 12 
A1JEG C08 C09 SING N N 13 
A1JEG C01 H01 SING N N 14 
A1JEG C01 H02 SING N N 15 
A1JEG C02 H03 SING N N 16 
A1JEG C03 H06 SING N N 17 
A1JEG C04 H07 SING N N 18 
A1JEG C05 H08 SING N N 19 
A1JEG C05 H09 SING N N 20 
A1JEG C06 H11 SING N N 21 
A1JEG C06 H10 SING N N 22 
A1JEG C07 H13 SING N N 23 
A1JEG C07 H14 SING N N 24 
A1JEG C07 H12 SING N N 25 
A1JEG C08 H15 SING N N 26 
A1JEG C08 H16 SING N N 27 
A1JEG C09 H18 SING N N 28 
A1JEG C09 H17 SING N N 29 
A1JEG C09 H19 SING N N 30 
A1JEG N01 H05 SING N N 31 
A1JEG N01 H1  SING N N 32 
A1JEG O02 H20 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 
A1JEG InChI            InChI                1.06  "InChI=1S/C9H20N2O2/c1-3-11(4-2)5-8-9(12)7(10)6-13-8/h7-9,12H,3-6,10H2,1-2H3/t7-,8+,9-/m1/s1" 
A1JEG InChIKey         InChI                1.06  DDCDODLZUKEOBE-HRDYMLBCSA-N                                                                   
A1JEG SMILES_CANONICAL CACTVS               3.385 "CCN(CC)C[C@@H]1OC[C@H](N)[C@H]1O"                                                            
A1JEG SMILES           CACTVS               3.385 "CCN(CC)C[CH]1OC[CH](N)[CH]1O"                                                                
A1JEG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)C[C@H]1[C@@H]([C@@H](CO1)N)O"                                                         
A1JEG SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)CC1C(C(CO1)N)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JEG 
_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~{R})-4-azanyl-2-(diethylaminomethyl)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 
A1JEG "Create component" 2025-06-03 PDBE 
A1JEG "Initial release"  2025-12-31 RCSB 
# 
