data_A1JEU
# 
_chem_comp.id                                    A1JEU 
_chem_comp.name                                  "methyl 2-[(1~{R})-1-(2,2-dimethylpropanoylamino)-2-oxidanyl-ethyl]-1,3-oxazole-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N2 O5" 
_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                        270.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEU 
_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        9REC 
_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 
A1JEU C1  C1  C 0 1 N N N N N N -8.737  5.349  -18.045 5.190  -1.339 -0.536 C1  A1JEU 1  
A1JEU C10 C2  C 0 1 N N N N N N -15.168 3.098  -19.946 -4.093 -0.397 0.238  C10 A1JEU 2  
A1JEU C11 C3  C 0 1 N N N N N N -15.844 5.289  -20.401 -5.923 -1.287 -1.013 C11 A1JEU 3  
A1JEU C12 C4  C 0 1 Y N N N N N -14.106 0.898  -19.406 -2.114 0.539  1.509  C12 A1JEU 4  
A1JEU C2  C5  C 0 1 N N N N N N -8.166  4.147  -17.309 4.026  -0.882 0.345  C2  A1JEU 5  
A1JEU C3  C6  C 0 1 N N N N N N -6.983  3.609  -18.086 3.524  -2.063 1.179  C3  A1JEU 6  
A1JEU C4  C7  C 0 1 N N N N N N -7.688  4.597  -15.926 4.499  0.236  1.276  C4  A1JEU 7  
A1JEU C5  C8  C 0 1 N N N N N N -9.157  2.985  -17.196 2.907  -0.371 -0.525 C5  A1JEU 8  
A1JEU C6  C9  C 0 1 N N R N N N -10.736 1.476  -18.276 0.683  0.584  -0.809 C6  A1JEU 9  
A1JEU C7  C10 C 0 1 N N N N N N -10.003 0.428  -19.092 0.934  2.054  -1.150 C7  A1JEU 10 
A1JEU C8  C11 C 0 1 Y N N N N N -12.128 1.679  -18.799 -0.625 0.455  -0.072 C8  A1JEU 11 
A1JEU C9  C12 C 0 1 Y N N N N N -14.064 2.243  -19.497 -2.692 0.032  0.385  C9  A1JEU 12 
A1JEU N1  N1  N 0 1 N N N N N N -9.949  2.715  -18.252 1.771  0.087  0.037  N1  A1JEU 13 
A1JEU N2  N2  N 0 1 Y N N N N N -12.833 2.746  -19.130 -1.731 -0.004 -0.578 N2  A1JEU 14 
A1JEU O1  O1  O 0 1 N N N N N N -8.665  0.372  -18.641 0.872  2.838  0.043  O1  A1JEU 15 
A1JEU O2  O2  O 0 1 N N N N N N -14.825 4.386  -19.929 -4.530 -0.883 -0.941 O2  A1JEU 16 
A1JEU O3  O3  O 0 1 N N N N N N -16.247 2.669  -20.293 -4.856 -0.314 1.181  O3  A1JEU 17 
A1JEU O4  O4  O 0 1 Y N N N N N -12.863 0.541  -18.944 -0.832 0.796  1.208  O4  A1JEU 18 
A1JEU O5  O5  O 0 1 N N N N N N -9.228  2.344  -16.158 3.029  -0.372 -1.732 O5  A1JEU 19 
A1JEU H1  H1  H 0 1 N N N N N N -9.598  5.746  -17.487 5.547  -0.498 -1.131 H1  A1JEU 20 
A1JEU H2  H2  H 0 1 N N N N N N -7.964  6.127  -18.130 5.999  -1.708 0.093  H2  A1JEU 21 
A1JEU H3  H3  H 0 1 N N N N N N -9.062  5.043  -19.050 4.853  -2.135 -1.200 H3  A1JEU 22 
A1JEU H4  H4  H 0 1 N N N N N N -15.471 6.323  -20.350 -6.110 -2.075 -0.284 H4  A1JEU 23 
A1JEU H5  H5  H 0 1 N N N N N N -16.099 5.042  -21.442 -6.561 -0.430 -0.794 H5  A1JEU 24 
A1JEU H6  H6  H 0 1 N N N N N N -16.741 5.191  -19.771 -6.142 -1.657 -2.014 H6  A1JEU 25 
A1JEU H7  H7  H 0 1 N N N N N N -14.934 0.246  -19.644 -2.597 0.706  2.461  H7  A1JEU 26 
A1JEU H8  H8  H 0 1 N N N N N N -6.564  2.739  -17.560 4.334  -2.432 1.809  H8  A1JEU 27 
A1JEU H9  H9  H 0 1 N N N N N N -7.312  3.307  -19.091 2.695  -1.737 1.808  H9  A1JEU 28 
A1JEU H10 H10 H 0 1 N N N N N N -6.214  4.391  -18.171 3.187  -2.859 0.516  H10 A1JEU 29 
A1JEU H11 H11 H 0 1 N N N N N N -8.541  4.990  -15.353 4.856  1.077  0.682  H11 A1JEU 30 
A1JEU H12 H12 H 0 1 N N N N N N -7.251  3.740  -15.392 3.670  0.561  1.904  H12 A1JEU 31 
A1JEU H13 H13 H 0 1 N N N N N N -6.928  5.384  -16.039 5.308  -0.134 1.906  H13 A1JEU 32 
A1JEU H14 H14 H 0 1 N N N N N N -10.816 1.099  -17.246 0.642  -0.000 -1.728 H14 A1JEU 33 
A1JEU H15 H15 H 0 1 N N N N N N -10.026 0.703  -20.157 1.919  2.159  -1.603 H15 A1JEU 34 
A1JEU H16 H16 H 0 1 N N N N N N -10.483 -0.552 -18.956 0.173  2.399  -1.851 H16 A1JEU 35 
A1JEU H17 H17 H 0 1 N N N N N N -10.001 3.357  -19.017 1.674  0.088  1.002  H17 A1JEU 36 
A1JEU H18 H18 H 0 1 N N N N N N -8.189  -0.280 -19.141 1.022  3.783  -0.098 H18 A1JEU 37 
# 
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 
A1JEU C11 O2  SING N N 1  
A1JEU O3  C10 DOUB N N 2  
A1JEU C10 O2  SING N N 3  
A1JEU C10 C9  SING N N 4  
A1JEU C9  C12 DOUB Y N 5  
A1JEU C9  N2  SING Y N 6  
A1JEU C12 O4  SING Y N 7  
A1JEU N2  C8  DOUB Y N 8  
A1JEU C7  O1  SING N N 9  
A1JEU C7  C6  SING N N 10 
A1JEU O4  C8  SING Y N 11 
A1JEU C8  C6  SING N N 12 
A1JEU C6  N1  SING N N 13 
A1JEU N1  C5  SING N N 14 
A1JEU C3  C2  SING N N 15 
A1JEU C1  C2  SING N N 16 
A1JEU C2  C5  SING N N 17 
A1JEU C2  C4  SING N N 18 
A1JEU C5  O5  DOUB N N 19 
A1JEU C1  H1  SING N N 20 
A1JEU C1  H2  SING N N 21 
A1JEU C1  H3  SING N N 22 
A1JEU C11 H4  SING N N 23 
A1JEU C11 H5  SING N N 24 
A1JEU C11 H6  SING N N 25 
A1JEU C12 H7  SING N N 26 
A1JEU C3  H8  SING N N 27 
A1JEU C3  H9  SING N N 28 
A1JEU C3  H10 SING N N 29 
A1JEU C4  H11 SING N N 30 
A1JEU C4  H12 SING N N 31 
A1JEU C4  H13 SING N N 32 
A1JEU C6  H14 SING N N 33 
A1JEU C7  H15 SING N N 34 
A1JEU C7  H16 SING N N 35 
A1JEU N1  H17 SING N N 36 
A1JEU O1  H18 SING N N 37 
# 
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 
A1JEU InChI            InChI                1.06  "InChI=1S/C12H18N2O5/c1-12(2,3)11(17)14-7(5-15)9-13-8(6-19-9)10(16)18-4/h6-7,15H,5H2,1-4H3,(H,14,17)/t7-/m1/s1" 
A1JEU InChIKey         InChI                1.06  PHFVLKFIBVHYFY-SSDOTTSWSA-N                                                                                     
A1JEU SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1coc(n1)[C@@H](CO)NC(=O)C(C)(C)C"                                                                      
A1JEU SMILES           CACTVS               3.385 "COC(=O)c1coc(n1)[CH](CO)NC(=O)C(C)(C)C"                                                                        
A1JEU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)N[C@H](CO)c1nc(co1)C(=O)OC"                                                                       
A1JEU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)NC(CO)c1nc(co1)C(=O)OC"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JEU 
_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        "methyl 2-[(1~{R})-1-(2,2-dimethylpropanoylamino)-2-oxidanyl-ethyl]-1,3-oxazole-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEU "Create component" 2025-06-03 PDBE 
A1JEU "Initial release"  2025-12-31 RCSB 
# 
