data_A1JEN
# 
_chem_comp.id                                    A1JEN 
_chem_comp.name                                  "(8~{a}~{R})-7-(phenylcarbonyl)-5,6,8,8~{a}-tetrahydro-1~{H}-[1,3]oxazolo[3,4-a]pyrazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 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                        246.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEN 
_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        9REI 
_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 
A1JEN C13 C1  C 0 1 Y N N N N N -10.923 2.153 -18.718 2.714  0.648  -0.984 C13 A1JEN 1  
A1JEN C12 C2  C 0 1 Y N N N N N -11.727 1.074 -18.607 3.870  1.395  -0.886 C12 A1JEN 2  
A1JEN C11 C3  C 0 1 Y N N N N N -12.982 1.124 -19.092 4.783  1.134  0.120  C11 A1JEN 3  
A1JEN C10 C4  C 0 1 Y N N N N N -13.425 2.243 -19.707 4.544  0.124  1.035  C10 A1JEN 4  
A1JEN C01 C5  C 0 1 N N N N N N -10.421 4.445 -19.434 1.228  -1.173 -0.160 C01 A1JEN 5  
A1JEN C02 C6  C 0 1 N N N N N N -8.645  3.182 -20.811 -0.032 0.896  -0.455 C02 A1JEN 6  
A1JEN C03 C7  C 0 1 N N N N N N -7.256  2.792 -20.294 -1.089 1.372  0.555  C03 A1JEN 7  
A1JEN C04 C8  C 0 1 N N R N N N -6.873  5.193 -19.618 -2.213 -0.954 0.395  C04 A1JEN 8  
A1JEN C05 C9  C 0 1 N N N N N N -5.776  6.119 -20.105 -3.616 -1.373 -0.073 C05 A1JEN 9  
A1JEN C06 C10 C 0 1 N N N N N N -5.085  4.040 -20.580 -3.538 0.899  0.168  C06 A1JEN 10 
A1JEN C07 C11 C 0 1 N N N N N N -8.303  5.546 -20.120 -1.160 -1.375 -0.637 C07 A1JEN 11 
A1JEN C08 C12 C 0 1 Y N N N N N -11.356 3.274 -19.348 2.465  -0.369 -0.061 C08 A1JEN 12 
A1JEN C09 C13 C 0 1 Y N N N N N -12.620 3.328 -19.824 3.392  -0.631 0.948  C09 A1JEN 13 
A1JEN N01 N1  N 0 1 N N N N N N -9.188  4.363 -20.101 0.049  -0.569 -0.409 N01 A1JEN 14 
A1JEN N02 N2  N 0 1 N N N N N N -6.405  3.957 -20.184 -2.276 0.523  0.382  N02 A1JEN 15 
A1JEN O01 O1  O 0 1 N N N N N N -10.780 5.476 -18.881 1.274  -2.379 -0.016 O01 A1JEN 16 
A1JEN O02 O2  O 0 1 N N N N N N -4.621  5.295 -20.296 -4.353 -0.117 -0.148 O02 A1JEN 17 
A1JEN O03 O3  O 0 1 N N N N N N -4.417  3.161 -21.099 -3.912 2.051  0.251  O03 A1JEN 18 
A1JEN H14 H1  H 0 1 N N N N N N -9.927  2.124 -18.302 2.003  0.853  -1.769 H14 A1JEN 19 
A1JEN H13 H2  H 0 1 N N N N N N -11.365 0.175 -18.131 4.063  2.185  -1.596 H13 A1JEN 20 
A1JEN H12 H3  H 0 1 N N N N N N -13.635 0.270 -18.990 5.687  1.721  0.192  H12 A1JEN 21 
A1JEN H11 H4  H 0 1 N N N N N N -14.427 2.273 -20.108 5.261  -0.075 1.817  H11 A1JEN 22 
A1JEN H02 H5  H 0 1 N N N N N N -9.330  2.334 -20.665 -0.318 1.214  -1.458 H02 A1JEN 23 
A1JEN H01 H6  H 0 1 N N N N N N -8.573  3.414 -21.884 0.937  1.325  -0.199 H01 A1JEN 24 
A1JEN H04 H7  H 0 1 N N N N N N -7.358  2.324 -19.304 -0.704 1.269  1.570  H04 A1JEN 25 
A1JEN H03 H8  H 0 1 N N N N N N -6.799  2.076 -20.992 -1.346 2.413  0.360  H03 A1JEN 26 
A1JEN H05 H9  H 0 1 N N N N N N -6.870  5.152 -18.519 -1.985 -1.353 1.384  H05 A1JEN 27 
A1JEN H06 H10 H 0 1 N N N N N N -6.069  6.593 -21.054 -3.567 -1.846 -1.054 H06 A1JEN 28 
A1JEN H07 H11 H 0 1 N N N N N N -5.571  6.897 -19.355 -4.077 -2.044 0.653  H07 A1JEN 29 
A1JEN H08 H12 H 0 1 N N N N N N -8.237  5.927 -21.150 -0.926 -2.432 -0.515 H08 A1JEN 30 
A1JEN H09 H13 H 0 1 N N N N N N -8.730  6.323 -19.468 -1.538 -1.196 -1.643 H09 A1JEN 31 
A1JEN H10 H14 H 0 1 N N N N N N -12.986 4.229 -20.294 3.209  -1.422 1.660  H10 A1JEN 32 
# 
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 
A1JEN O01 C01 DOUB N N 1  
A1JEN C01 N01 SING N N 2  
A1JEN C01 C08 SING N N 3  
A1JEN N01 C02 SING N N 4  
A1JEN N01 C07 SING N N 5  
A1JEN C02 C03 SING N N 6  
A1JEN C03 N02 SING N N 7  
A1JEN N02 C04 SING N N 8  
A1JEN N02 C06 SING N N 9  
A1JEN C04 C05 SING N N 10 
A1JEN C04 C07 SING N N 11 
A1JEN C05 O02 SING N N 12 
A1JEN O02 C06 SING N N 13 
A1JEN C06 O03 DOUB N N 14 
A1JEN C08 C09 DOUB Y N 15 
A1JEN C08 C13 SING Y N 16 
A1JEN C09 C10 SING Y N 17 
A1JEN C10 C11 DOUB Y N 18 
A1JEN C11 C12 SING Y N 19 
A1JEN C12 C13 DOUB Y N 20 
A1JEN C13 H14 SING N N 21 
A1JEN C12 H13 SING N N 22 
A1JEN C11 H12 SING N N 23 
A1JEN C10 H11 SING N N 24 
A1JEN C02 H02 SING N N 25 
A1JEN C02 H01 SING N N 26 
A1JEN C03 H04 SING N N 27 
A1JEN C03 H03 SING N N 28 
A1JEN C04 H05 SING N N 29 
A1JEN C05 H06 SING N N 30 
A1JEN C05 H07 SING N N 31 
A1JEN C07 H08 SING N N 32 
A1JEN C07 H09 SING N N 33 
A1JEN C09 H10 SING N N 34 
# 
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 
A1JEN InChI            InChI                1.06  "InChI=1S/C13H14N2O3/c16-12(10-4-2-1-3-5-10)14-6-7-15-11(8-14)9-18-13(15)17/h1-5,11H,6-9H2/t11-/m1/s1" 
A1JEN InChIKey         InChI                1.06  FNXRDCKOSXXTFN-LLVKDONJSA-N                                                                            
A1JEN SMILES_CANONICAL CACTVS               3.385 "O=C1OC[C@H]2CN(CCN12)C(=O)c3ccccc3"                                                                   
A1JEN SMILES           CACTVS               3.385 "O=C1OC[CH]2CN(CCN12)C(=O)c3ccccc3"                                                                    
A1JEN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)N2CCN3[C@H](C2)COC3=O"                                                                 
A1JEN SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)N2CCN3C(C2)COC3=O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JEN 
_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        "(8~{a}~{R})-7-(phenylcarbonyl)-5,6,8,8~{a}-tetrahydro-1~{H}-[1,3]oxazolo[3,4-a]pyrazin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEN "Create component" 2025-06-03 PDBE 
A1JEN "Initial release"  2025-12-31 RCSB 
# 
