data_A1JES
# 
_chem_comp.id                                    A1JES 
_chem_comp.name                                  "(2~{R},3~{S},6~{S})-2-(aminomethyl)-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 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                        288.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JES 
_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        9REA 
_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 
A1JES C01 C1  C 0 1 N N N N N N 1.739   17.668 -6.973  3.031  1.743  -1.141 C01 A1JES 1  
A1JES C02 C2  C 0 1 N N R N N N 0.486   17.427 -7.845  3.501  1.095  0.163  C02 A1JES 2  
A1JES C03 C3  C 0 1 N N S N N N -1.244  18.757 -8.954  2.181  -0.856 -0.292 C03 A1JES 3  
A1JES C04 C4  C 0 1 N N N N N N -2.354  17.703 -8.808  1.086  -1.744 0.301  C04 A1JES 4  
A1JES C05 C5  C 0 1 Y N N N N N -3.720  18.247 -8.967  -0.183 -0.944 0.451  C05 A1JES 5  
A1JES C06 C6  C 0 1 Y N N N N N -5.748  18.446 -9.616  -2.250 -0.238 0.339  C06 A1JES 6  
A1JES C07 C7  C 0 1 Y N N N N N -4.653  17.704 -9.742  -1.452 -1.271 -0.070 C07 A1JES 7  
A1JES C08 C8  C 0 1 Y N N N N N -6.998  18.246 -10.276 -3.694 -0.070 0.067  C08 A1JES 8  
A1JES C09 C9  C 0 1 Y N N N N N -8.037  19.083 -10.052 -4.374 1.046  0.557  C09 A1JES 9  
A1JES C10 C10 C 0 1 Y N N N N N -9.206  18.878 -10.703 -5.721 1.196  0.299  C10 A1JES 10 
A1JES C11 C11 C 0 1 Y N N N N N -9.354  17.846 -11.574 -6.398 0.244  -0.441 C11 A1JES 11 
A1JES C12 C12 C 0 1 Y N N N N N -8.308  17.022 -11.785 -5.730 -0.865 -0.929 C12 A1JES 12 
A1JES C13 C13 C 0 1 Y N N N N N -7.133  17.219 -11.148 -4.381 -1.025 -0.684 C13 A1JES 13 
A1JES C14 C14 C 0 1 N N N N N N -0.593  18.689 -10.334 3.432  -1.698 -0.560 C14 A1JES 14 
A1JES C15 C15 C 0 1 N N N N N N 0.609   17.744 -10.430 4.543  -0.791 -1.097 C15 A1JES 15 
A1JES C16 C16 C 0 1 N N S N N N 0.849   16.827 -9.221  4.804  0.331  -0.087 C16 A1JES 16 
A1JES N01 N1  N 0 1 N N N N N N 2.953   17.490 -7.780  1.848  2.572  -0.877 N01 A1JES 17 
A1JES N02 N2  N 0 1 Y N N N N N -4.124  19.363 -8.277  -0.322 0.182  1.091  N02 A1JES 18 
A1JES O01 O1  O 0 1 N N N N N N -0.312  18.624 -7.881  2.501  0.188  0.631  O01 A1JES 19 
A1JES O02 O2  O 0 1 Y N N N N N -5.568  19.557 -8.708  -1.459 0.592  1.041  O02 A1JES 20 
A1JES O03 O3  O 0 1 N N N N N N 0.053   15.652 -9.436  5.271  -0.231 1.141  O03 A1JES 21 
A1JES H04 H1  H 0 1 N N N N N N 1.747   16.950 -6.140  3.829  2.367  -1.544 H04 A1JES 22 
A1JES H03 H2  H 0 1 N N N N N N 1.714   18.693 -6.574  2.777  0.967  -1.862 H03 A1JES 23 
A1JES H05 H3  H 0 1 N N N N N N -0.103  16.658 -7.324  3.670  1.867  0.913  H05 A1JES 24 
A1JES H06 H4  H 0 1 N N N N N N -1.725  19.743 -8.873  1.830  -0.419 -1.227 H06 A1JES 25 
A1JES H07 H5  H 0 1 N N N N N N -2.199  16.928 -9.573  0.905  -2.590 -0.362 H07 A1JES 26 
A1JES H08 H6  H 0 1 N N N N N N -2.275  17.252 -7.808  1.403  -2.109 1.278  H08 A1JES 27 
A1JES H09 H7  H 0 1 N N N N N N -4.542  16.824 -10.359 -1.728 -2.135 -0.656 H09 A1JES 28 
A1JES H10 H8  H 0 1 N N N N N N -7.935  19.906 -9.361  -3.847 1.790  1.135  H10 A1JES 29 
A1JES H11 H9  H 0 1 N N N N N N -10.036 19.547 -10.527 -6.249 2.059  0.678  H11 A1JES 30 
A1JES H12 H10 H 0 1 N N N N N N -10.291 17.689 -12.087 -7.452 0.366  -0.640 H12 A1JES 31 
A1JES H13 H11 H 0 1 N N N N N N -8.411  16.195 -12.471 -6.264 -1.606 -1.506 H13 A1JES 32 
A1JES H14 H12 H 0 1 N N N N N N -6.301  16.557 -11.334 -3.860 -1.888 -1.070 H14 A1JES 33 
A1JES H16 H13 H 0 1 N N N N N N -1.352  18.351 -11.055 3.760  -2.167 0.367  H16 A1JES 34 
A1JES H15 H14 H 0 1 N N N N N N -0.256  19.701 -10.604 3.201  -2.467 -1.297 H15 A1JES 35 
A1JES H18 H15 H 0 1 N N N N N N 0.463   17.104 -11.313 5.453  -1.374 -1.237 H18 A1JES 36 
A1JES H17 H16 H 0 1 N N N N N N 1.510   18.360 -10.568 4.234  -0.360 -2.049 H17 A1JES 37 
A1JES H19 H17 H 0 1 N N N N N N 1.914   16.552 -9.204  5.555  1.013  -0.486 H19 A1JES 38 
A1JES H1  H18 H 0 1 N N N N N N 3.759   17.647 -7.210  2.039  3.260  -0.163 H1  A1JES 39 
A1JES H01 H19 H 0 1 N N N N N N 2.978   16.558 -8.143  1.518  3.012  -1.723 H01 A1JES 40 
A1JES H20 H21 H 0 1 N N N N N N 0.268   15.274 -10.281 6.095  -0.730 1.057  H20 A1JES 41 
# 
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 
A1JES N01 C01 SING N N 1  
A1JES C01 C02 SING N N 2  
A1JES C02 O01 SING N N 3  
A1JES C02 C16 SING N N 4  
A1JES O01 C03 SING N N 5  
A1JES C03 C04 SING N N 6  
A1JES C03 C14 SING N N 7  
A1JES C04 C05 SING N N 8  
A1JES C05 N02 DOUB Y N 9  
A1JES C05 C07 SING Y N 10 
A1JES N02 O02 SING Y N 11 
A1JES O02 C06 SING Y N 12 
A1JES C06 C07 DOUB Y N 13 
A1JES C06 C08 SING N N 14 
A1JES C08 C09 DOUB Y N 15 
A1JES C08 C13 SING Y N 16 
A1JES C09 C10 SING Y N 17 
A1JES C10 C11 DOUB Y N 18 
A1JES C11 C12 SING Y N 19 
A1JES C12 C13 DOUB Y N 20 
A1JES C14 C15 SING N N 21 
A1JES C15 C16 SING N N 22 
A1JES C16 O03 SING N N 23 
A1JES C01 H04 SING N N 24 
A1JES C01 H03 SING N N 25 
A1JES C02 H05 SING N N 26 
A1JES C03 H06 SING N N 27 
A1JES C04 H07 SING N N 28 
A1JES C04 H08 SING N N 29 
A1JES C07 H09 SING N N 30 
A1JES C09 H10 SING N N 31 
A1JES C10 H11 SING N N 32 
A1JES C11 H12 SING N N 33 
A1JES C12 H13 SING N N 34 
A1JES C13 H14 SING N N 35 
A1JES C14 H16 SING N N 36 
A1JES C14 H15 SING N N 37 
A1JES C15 H18 SING N N 38 
A1JES C15 H17 SING N N 39 
A1JES C16 H19 SING N N 40 
A1JES N01 H1  SING N N 41 
A1JES N01 H01 SING N N 42 
A1JES O03 H20 SING N N 43 
# 
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 
A1JES InChI            InChI                1.06  "InChI=1S/C16H20N2O3/c17-10-16-14(19)7-6-13(20-16)8-12-9-15(21-18-12)11-4-2-1-3-5-11/h1-5,9,13-14,16,19H,6-8,10,17H2/t13-,14+,16-/m1/s1" 
A1JES InChIKey         InChI                1.06  HXZCECCEJVDGJR-IJEWVQPXSA-N                                                                                                              
A1JES SMILES_CANONICAL CACTVS               3.385 "NC[C@H]1O[C@@H](CC[C@@H]1O)Cc2cc(on2)c3ccccc3"                                                                                          
A1JES SMILES           CACTVS               3.385 "NC[CH]1O[CH](CC[CH]1O)Cc2cc(on2)c3ccccc3"                                                                                               
A1JES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(no2)C[C@@H]3CC[C@@H]([C@H](O3)CN)O"                                                                                      
A1JES SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(no2)CC3CCC(C(O3)CN)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JES 
_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~{R},3~{S},6~{S})-2-(aminomethyl)-6-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxan-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 
A1JES "Create component" 2025-06-03 PDBE 
A1JES "Initial release"  2025-12-31 RCSB 
# 
