data_A1JET
# 
_chem_comp.id                                    A1JET 
_chem_comp.name                                  "methyl 2-[(1~{S})-1-(oxan-4-ylamino)-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                     A1JET 
_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        9REB 
_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 
A1JET C10 C1  C 0 1 N N N N N N -12.524 1.263 -18.981 5.361  -0.193 -0.272 C10 A1JET 1  
A1JET C11 C2  C 0 1 N N N N N N -13.546 3.422 -19.250 4.175  -2.162 0.412  C11 A1JET 2  
A1JET C12 C3  C 0 1 N N N N N N -12.207 4.034 -19.661 2.834  -1.564 -0.022 C12 A1JET 3  
A1JET C01 C4  C 0 1 N N N N N N -7.100  5.907 -13.277 -5.755 -1.960 0.721  C01 A1JET 4  
A1JET C02 C5  C 0 1 N N N N N N -7.851  5.246 -15.330 -4.157 -0.472 -0.247 C02 A1JET 5  
A1JET C03 C6  C 0 1 Y N N N N N -7.642  4.332 -16.448 -2.818 0.132  -0.339 C03 A1JET 6  
A1JET C04 C7  C 0 1 Y N N N N N -6.677  3.407 -16.474 -2.418 1.082  -1.228 C04 A1JET 7  
A1JET C05 C8  C 0 1 Y N N N N N -7.903  3.337 -18.377 -0.746 0.582  0.068  C05 A1JET 8  
A1JET C06 C9  C 0 1 N N S N N N -8.464  3.032 -19.715 0.629  0.575  0.685  C06 A1JET 9  
A1JET C07 C10 C 0 1 N N N N N N -7.421  3.316 -20.811 0.814  1.834  1.535  C07 A1JET 10 
A1JET C08 C11 C 0 1 N N N N N N -10.953 3.291 -19.192 2.899  -0.039 0.107  C08 A1JET 11 
A1JET C09 C12 C 0 1 N N N N N N -11.128 1.773 -19.329 4.068  0.484  -0.733 C09 A1JET 12 
A1JET N01 N1  N 0 1 Y N N N N N -8.406  4.326 -17.578 -1.747 -0.150 0.453  N01 A1JET 13 
A1JET N02 N2  N 0 1 N N N N N N -9.770  3.700 -19.992 1.643  0.548  -0.378 N02 A1JET 14 
A1JET O01 O1  O 0 1 N N N N N N -6.983  4.970 -14.363 -4.412 -1.408 0.689  O01 A1JET 15 
A1JET O02 O2  O 0 1 N N N N N N -8.714  6.118 -15.275 -5.033 -0.128 -1.016 O02 A1JET 16 
A1JET O03 O3  O 0 1 Y N N N N N -6.728  2.638 -17.776 -1.129 1.349  -0.964 O03 A1JET 17 
A1JET O04 O4  O 0 1 N N N N N N -6.658  4.464 -20.417 0.554  2.990  0.735  O04 A1JET 18 
A1JET O05 O5  O 0 1 N N N N N N -13.626 2.017 -19.498 5.223  -1.610 -0.388 O05 A1JET 19 
A1JET H13 H1  H 0 1 N N N N N N -12.611 0.237 -19.367 6.190  0.144  -0.894 H13 A1JET 20 
A1JET H14 H2  H 0 1 N N N N N N -12.612 1.251 -17.885 5.558  0.068  0.768  H14 A1JET 21 
A1JET H15 H3  H 0 1 N N N N N N -14.346 3.922 -19.815 4.356  -1.927 1.461  H15 A1JET 22 
A1JET H16 H4  H 0 1 N N N N N N -13.693 3.595 -18.174 4.150  -3.244 0.282  H16 A1JET 23 
A1JET H18 H5  H 0 1 N N N N N N -12.165 5.055 -19.253 2.634  -1.834 -1.059 H18 A1JET 24 
A1JET H17 H6  H 0 1 N N N N N N -12.181 4.077 -20.760 2.040  -1.952 0.616  H17 A1JET 25 
A1JET H01 H7  H 0 1 N N N N N N -6.371  5.654 -12.493 -5.975 -2.435 -0.235 H01 A1JET 26 
A1JET H02 H8  H 0 1 N N N N N N -6.902  6.924 -13.647 -5.824 -2.699 1.519  H02 A1JET 27 
A1JET H03 H9  H 0 1 N N N N N N -8.117  5.860 -12.860 -6.472 -1.160 0.903  H03 A1JET 28 
A1JET H04 H10 H 0 1 N N N N N N -5.965  3.234 -15.681 -3.022 1.536  -2.000 H04 A1JET 29 
A1JET H05 H11 H 0 1 N N N N N N -8.651  1.948 -19.743 0.740  -0.308 1.315  H05 A1JET 30 
A1JET H07 H12 H 0 1 N N N N N N -6.755  2.448 -20.925 0.120  1.810  2.375  H07 A1JET 31 
A1JET H06 H13 H 0 1 N N N N N N -7.929  3.517 -21.766 1.837  1.873  1.909  H06 A1JET 32 
A1JET H10 H14 H 0 1 N N N N N N -10.776 3.531 -18.133 3.050  0.232  1.152  H10 A1JET 33 
A1JET H11 H15 H 0 1 N N N N N N -10.910 1.495 -20.371 4.155  1.563  -0.603 H11 A1JET 34 
A1JET H12 H16 H 0 1 N N N N N N -10.406 1.282 -18.660 3.892  0.256  -1.784 H12 A1JET 35 
A1JET H1  H17 H 0 1 N N N N N N -9.638  4.680 -19.846 1.303  0.055  -1.190 H1  A1JET 36 
A1JET H08 H19 H 0 1 N N N N N N -6.007  4.656 -21.082 0.652  3.826  1.210  H08 A1JET 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 
A1JET C01 O01 SING N N 1  
A1JET O01 C02 SING N N 2  
A1JET C02 O02 DOUB N N 3  
A1JET C02 C03 SING N N 4  
A1JET C03 C04 DOUB Y N 5  
A1JET C03 N01 SING Y N 6  
A1JET C04 O03 SING Y N 7  
A1JET O03 C05 SING Y N 8  
A1JET C05 N01 DOUB Y N 9  
A1JET C05 C06 SING N N 10 
A1JET C06 C07 SING N N 11 
A1JET C06 N02 SING N N 12 
A1JET C07 O04 SING N N 13 
A1JET N02 C08 SING N N 14 
A1JET C08 C09 SING N N 15 
A1JET C08 C12 SING N N 16 
A1JET C09 C10 SING N N 17 
A1JET C10 O05 SING N N 18 
A1JET O05 C11 SING N N 19 
A1JET C11 C12 SING N N 20 
A1JET C10 H13 SING N N 21 
A1JET C10 H14 SING N N 22 
A1JET C11 H15 SING N N 23 
A1JET C11 H16 SING N N 24 
A1JET C12 H18 SING N N 25 
A1JET C12 H17 SING N N 26 
A1JET C01 H01 SING N N 27 
A1JET C01 H02 SING N N 28 
A1JET C01 H03 SING N N 29 
A1JET C04 H04 SING N N 30 
A1JET C06 H05 SING N N 31 
A1JET C07 H07 SING N N 32 
A1JET C07 H06 SING N N 33 
A1JET C08 H10 SING N N 34 
A1JET C09 H11 SING N N 35 
A1JET C09 H12 SING N N 36 
A1JET N02 H1  SING N N 37 
A1JET O04 H08 SING N N 38 
# 
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 
A1JET InChI            InChI                1.06  "InChI=1S/C12H18N2O5/c1-17-12(16)10-7-19-11(14-10)9(6-15)13-8-2-4-18-5-3-8/h7-9,13,15H,2-6H2,1H3/t9-/m0/s1" 
A1JET InChIKey         InChI                1.06  NTVUKUUZNZRSKG-VIFPVBQESA-N                                                                                 
A1JET SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1coc(n1)[C@H](CO)NC2CCOCC2"                                                                        
A1JET SMILES           CACTVS               3.385 "COC(=O)c1coc(n1)[CH](CO)NC2CCOCC2"                                                                         
A1JET SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1coc(n1)[C@H](CO)NC2CCOCC2"                                                                        
A1JET SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1coc(n1)C(CO)NC2CCOCC2"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JET 
_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~{S})-1-(oxan-4-ylamino)-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 
A1JET "Create component" 2025-06-03 PDBE 
A1JET "Initial release"  2025-12-31 RCSB 
# 
