data_A1JEF
# 
_chem_comp.id                                    A1JEF 
_chem_comp.name                                  "(2~{S},3~{R},4~{S})-4-azanyl-2-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 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                        250.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEF 
_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        9RET 
_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 
A1JEF C10 C1  C 0 1 Y N N N N N -5.022 13.445 -8.706  4.500  1.791  0.632  C10 A1JEF 1  
A1JEF C11 C2  C 0 1 Y N N N N N -3.993 12.836 -8.085  5.442  1.315  -0.261 C11 A1JEF 2  
A1JEF C12 C3  C 0 1 Y N N N N N -2.867 12.509 -8.779  5.275  0.073  -0.846 C12 A1JEF 3  
A1JEF C13 C4  C 0 1 Y N N N N N -2.728 12.792 -10.101 4.166  -0.692 -0.537 C13 A1JEF 4  
A1JEF C14 C5  C 0 1 N N N N N N -4.653 13.819 -15.207 -0.034 -2.964 -0.180 C14 A1JEF 5  
A1JEF C01 C6  C 0 1 N N N N N N -4.169 11.375 -19.088 -3.664 0.811  1.452  C01 A1JEF 6  
A1JEF C02 C7  C 0 1 N N S N N N -3.308 10.112 -18.875 -4.372 0.810  0.073  C02 A1JEF 7  
A1JEF C03 C8  C 0 1 N N R N N N -3.308 9.989  -17.314 -3.174 0.756  -0.907 C03 A1JEF 8  
A1JEF C04 C9  C 0 1 N N S N N N -3.385 11.436 -16.833 -2.015 0.202  -0.056 C04 A1JEF 9  
A1JEF C05 C10 C 0 1 N N N N N N -3.793 11.503 -15.324 -1.479 -1.087 -0.682 C05 A1JEF 10 
A1JEF C06 C11 C 0 1 N N N N N N -4.031 12.550 -13.202 0.879  -0.723 -0.269 C06 A1JEF 11 
A1JEF C07 C12 C 0 1 N N N N N N -3.577 13.696 -12.272 2.018  -1.054 0.697  C07 A1JEF 12 
A1JEF C08 C13 C 0 1 Y N N N N N -3.748 13.392 -10.769 3.224  -0.217 0.356  C08 A1JEF 13 
A1JEF C09 C14 C 0 1 Y N N N N N -4.878 13.704 -10.052 3.394  1.023  0.945  C09 A1JEF 14 
A1JEF N01 N1  N 0 1 N N N N N N -3.862 8.935  -19.571 -5.225 -0.377 -0.077 N01 A1JEF 15 
A1JEF N02 N2  N 0 1 N N N N N N -3.722 12.827 -14.640 -0.297 -1.539 0.063  N02 A1JEF 16 
A1JEF O01 O1  O 0 1 N N N N N N -4.417 11.933 -17.733 -2.539 -0.073 1.254  O01 A1JEF 17 
A1JEF O02 O2  O 0 1 N N N N N N -2.031 9.527  -16.842 -2.861 2.065  -1.386 O02 A1JEF 18 
A1JEF H15 H1  H 0 1 N N N N N N -5.920 13.718 -8.172  4.631  2.760  1.089  H15 A1JEF 19 
A1JEF H16 H2  H 0 1 N N N N N N -4.061 12.606 -7.032  6.308  1.913  -0.502 H16 A1JEF 20 
A1JEF H17 H3  H 0 1 N N N N N N -2.060 12.010 -8.263  6.010  -0.298 -1.544 H17 A1JEF 21 
A1JEF H18 H4  H 0 1 N N N N N N -1.813 12.542 -10.617 4.035  -1.662 -0.994 H18 A1JEF 22 
A1JEF H21 H5  H 0 1 N N N N N N -4.553 14.769 -14.662 0.245  -3.109 -1.224 H21 A1JEF 23 
A1JEF H20 H6  H 0 1 N N N N N N -4.416 13.979 -16.269 0.779  -3.299 0.464  H20 A1JEF 24 
A1JEF H19 H7  H 0 1 N N N N N N -5.685 13.449 -15.113 -0.932 -3.542 0.039  H19 A1JEF 25 
A1JEF H02 H8  H 0 1 N N N N N N -5.120 11.112 -19.573 -3.323 1.815  1.707  H02 A1JEF 26 
A1JEF H01 H9  H 0 1 N N N N N N -3.630 12.105 -19.710 -4.327 0.422  2.224  H01 A1JEF 27 
A1JEF H03 H10 H 0 1 N N N N N N -2.282 10.309 -19.219 -4.950 1.723  -0.069 H03 A1JEF 28 
A1JEF H06 H11 H 0 1 N N N N N N -4.155 9.386  -16.955 -3.392 0.088  -1.740 H06 A1JEF 29 
A1JEF H07 H12 H 0 1 N N N N N N -2.425 11.950 -16.990 -1.217 0.941  0.010  H07 A1JEF 30 
A1JEF H08 H13 H 0 1 N N N N N N -4.833 11.151 -15.250 -2.249 -1.857 -0.643 H08 A1JEF 31 
A1JEF H09 H14 H 0 1 N N N N N N -3.133 10.815 -14.775 -1.204 -0.900 -1.720 H09 A1JEF 32 
A1JEF H10 H15 H 0 1 N N N N N N -5.117 12.416 -13.093 0.624  0.333  -0.183 H10 A1JEF 33 
A1JEF H11 H16 H 0 1 N N N N N N -3.516 11.626 -12.901 1.194  -0.939 -1.290 H11 A1JEF 34 
A1JEF H13 H17 H 0 1 N N N N N N -2.513 13.897 -12.465 1.703  -0.838 1.718  H13 A1JEF 35 
A1JEF H12 H18 H 0 1 N N N N N N -4.169 14.592 -12.513 2.273  -2.110 0.610  H12 A1JEF 36 
A1JEF H14 H19 H 0 1 N N N N N N -5.698 14.178 -10.571 2.663  1.391  1.649  H14 A1JEF 37 
A1JEF H05 H20 H 0 1 N N N N N N -3.275 8.143  -19.406 -5.951 -0.391 0.623  H05 A1JEF 38 
A1JEF H04 H21 H 0 1 N N N N N N -4.781 8.746  -19.226 -5.617 -0.425 -1.006 H04 A1JEF 39 
A1JEF H22 H24 H 0 1 N N N N N N -2.049 9.458  -15.895 -3.578 2.485  -1.880 H22 A1JEF 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 
A1JEF C01 O01 SING N N 1  
A1JEF C01 C02 SING N N 2  
A1JEF C02 N01 SING N N 3  
A1JEF C02 C03 SING N N 4  
A1JEF C03 O02 SING N N 5  
A1JEF C03 C04 SING N N 6  
A1JEF C04 C05 SING N N 7  
A1JEF C04 O01 SING N N 8  
A1JEF C05 N02 SING N N 9  
A1JEF N02 C06 SING N N 10 
A1JEF N02 C14 SING N N 11 
A1JEF C06 C07 SING N N 12 
A1JEF C07 C08 SING N N 13 
A1JEF C08 C09 DOUB Y N 14 
A1JEF C08 C13 SING Y N 15 
A1JEF C09 C10 SING Y N 16 
A1JEF C10 C11 DOUB Y N 17 
A1JEF C11 C12 SING Y N 18 
A1JEF C12 C13 DOUB Y N 19 
A1JEF C10 H15 SING N N 20 
A1JEF C11 H16 SING N N 21 
A1JEF C12 H17 SING N N 22 
A1JEF C13 H18 SING N N 23 
A1JEF C14 H21 SING N N 24 
A1JEF C14 H20 SING N N 25 
A1JEF C14 H19 SING N N 26 
A1JEF C01 H02 SING N N 27 
A1JEF C01 H01 SING N N 28 
A1JEF C02 H03 SING N N 29 
A1JEF C03 H06 SING N N 30 
A1JEF C04 H07 SING N N 31 
A1JEF C05 H08 SING N N 32 
A1JEF C05 H09 SING N N 33 
A1JEF C06 H10 SING N N 34 
A1JEF C06 H11 SING N N 35 
A1JEF C07 H13 SING N N 36 
A1JEF C07 H12 SING N N 37 
A1JEF C09 H14 SING N N 38 
A1JEF N01 H05 SING N N 39 
A1JEF N01 H04 SING N N 40 
A1JEF O02 H22 SING N N 41 
# 
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 
A1JEF InChI            InChI                1.06  "InChI=1S/C14H22N2O2/c1-16(8-7-11-5-3-2-4-6-11)9-13-14(17)12(15)10-18-13/h2-6,12-14,17H,7-10,15H2,1H3/t12-,13-,14+/m0/s1" 
A1JEF InChIKey         InChI                1.06  CNCOSNYJXCHGAS-MELADBBJSA-N                                                                                               
A1JEF SMILES_CANONICAL CACTVS               3.385 "CN(CCc1ccccc1)C[C@@H]2OC[C@H](N)[C@H]2O"                                                                                 
A1JEF SMILES           CACTVS               3.385 "CN(CCc1ccccc1)C[CH]2OC[CH](N)[CH]2O"                                                                                     
A1JEF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCc1ccccc1)C[C@H]2[C@@H]([C@H](CO2)N)O"                                                                               
A1JEF SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCc1ccccc1)CC2C(C(CO2)N)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JEF 
_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-[[methyl(2-phenylethyl)amino]methyl]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 
A1JEF "Create component" 2025-06-03 PDBE 
A1JEF "Initial release"  2025-12-31 RCSB 
# 
