data_A1JEK
# 
_chem_comp.id                                    A1JEK 
_chem_comp.name                                  "(3~{a}~{S},10~{a}~{R})-8-fluoranyl-4-methyl-2,3,3~{a},10~{a}-tetrahydro-1~{H}-pyrrolo[3,4-b][1,4]benzoxazepin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 F 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                        236.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEK 
_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        9REN 
_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 
A1JEK C11 C1  C 0 1 N N N N N N -12.130 5.443 -18.766 0.374  -1.636 -0.033 C11 A1JEK 1  
A1JEK C12 C2  C 0 1 Y N N N N N -13.341 4.631 -19.120 -0.837 -0.820 -0.015 C12 A1JEK 2  
A1JEK C01 C3  C 0 1 N N N N N N -9.403  3.657 -20.701 2.714  0.604  -1.096 C01 A1JEK 3  
A1JEK C02 C4  C 0 1 N N N N N N -9.877  2.022 -18.993 2.348  2.330  0.544  C02 A1JEK 4  
A1JEK C03 C5  C 0 1 Y N N N N N -14.498 5.305 -19.436 -2.065 -1.508 -0.064 C03 A1JEK 5  
A1JEK C04 C6  C 0 1 Y N N N N N -15.633 4.572 -19.712 -3.255 -0.825 -0.073 C04 A1JEK 6  
A1JEK C05 C7  C 0 1 Y N N N N N -15.582 3.196 -19.645 -3.248 0.563  -0.038 C05 A1JEK 7  
A1JEK C06 C8  C 0 1 Y N N N N N -14.455 2.530 -19.286 -2.054 1.247  0.009  C06 A1JEK 8  
A1JEK C07 C9  C 0 1 Y N N N N N -13.346 3.263 -19.001 -0.827 0.568  0.022  C07 A1JEK 9  
A1JEK C08 C10 C 0 1 N N R N N N -11.114 2.662 -19.412 1.421  1.112  0.862  C08 A1JEK 10 
A1JEK C09 C11 C 0 1 N N S N N N -10.614 3.884 -19.915 2.243  -0.023 0.214  C09 A1JEK 11 
A1JEK C10 C12 C 0 1 N N N N N N -9.714  5.824 -18.706 2.524  -2.416 0.437  C10 A1JEK 12 
A1JEK F01 F1  F 0 1 N N N N N N -16.677 2.472 -19.978 -4.415 1.244  -0.052 F01 A1JEK 13 
A1JEK N01 N1  N 0 1 N N N N N N -8.807  2.600 -19.826 3.078  1.990  -0.696 N01 A1JEK 14 
A1JEK N02 N2  N 0 1 N N N N N N -10.887 5.042 -19.132 1.620  -1.291 0.183  N02 A1JEK 15 
A1JEK O01 O1  O 0 1 N N N N N N -12.251 6.453 -18.107 0.200  -2.813 -0.281 O01 A1JEK 16 
A1JEK O02 O2  O 0 1 N N N N N N -12.229 2.555 -18.611 0.251  1.353  0.090  O02 A1JEK 17 
A1JEK H02 H1  H 0 1 N N N N N N -8.770  4.554 -20.766 3.584  0.075  -1.485 H02 A1JEK 18 
A1JEK H01 H2  H 0 1 N N N N N N -9.623  3.289 -21.714 1.909  0.614  -1.830 H01 A1JEK 19 
A1JEK H04 H3  H 0 1 N N N N N N -9.938  0.935 -19.152 1.747  3.226  0.390  H04 A1JEK 20 
A1JEK H05 H4  H 0 1 N N N N N N -9.684  2.227 -17.930 3.052  2.488  1.361  H05 A1JEK 21 
A1JEK H06 H5  H 0 1 N N N N N N -14.517 6.384 -19.467 -2.070 -2.588 -0.095 H06 A1JEK 22 
A1JEK H07 H6  H 0 1 N N N N N N -16.553 5.071 -19.978 -4.190 -1.363 -0.106 H07 A1JEK 23 
A1JEK H08 H7  H 0 1 N N N N N N -14.440 1.452 -19.229 -2.063 2.327  0.037  H08 A1JEK 24 
A1JEK H09 H8  H 0 1 N N N N N N -11.388 2.104 -20.320 1.234  0.965  1.926  H09 A1JEK 25 
A1JEK H10 H9  H 0 1 N N N N N N -11.328 4.049 -20.736 3.133  -0.140 0.832  H10 A1JEK 26 
A1JEK H12 H10 H 0 1 N N N N N N -10.045 6.688 -18.112 2.554  -2.624 1.506  H12 A1JEK 27 
A1JEK H11 H11 H 0 1 N N N N N N -9.053  5.191 -18.095 2.166  -3.297 -0.095 H11 A1JEK 28 
A1JEK H13 H12 H 0 1 N N N N N N -9.167  6.177 -19.593 3.525  -2.163 0.088  H13 A1JEK 29 
A1JEK H03 H13 H 0 1 N N N N N N -8.397  1.885 -20.393 4.074  2.078  -0.565 H03 A1JEK 30 
# 
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 
A1JEK O01 C11 DOUB N N 1  
A1JEK C01 N01 SING N N 2  
A1JEK C01 C09 SING N N 3  
A1JEK N01 C02 SING N N 4  
A1JEK C02 C08 SING N N 5  
A1JEK C03 C04 DOUB Y N 6  
A1JEK C03 C12 SING Y N 7  
A1JEK C04 C05 SING Y N 8  
A1JEK F01 C05 SING N N 9  
A1JEK C05 C06 DOUB Y N 10 
A1JEK C06 C07 SING Y N 11 
A1JEK C07 O02 SING N N 12 
A1JEK C07 C12 DOUB Y N 13 
A1JEK O02 C08 SING N N 14 
A1JEK C08 C09 SING N N 15 
A1JEK C09 N02 SING N N 16 
A1JEK C10 N02 SING N N 17 
A1JEK N02 C11 SING N N 18 
A1JEK C11 C12 SING N N 19 
A1JEK C01 H02 SING N N 20 
A1JEK C01 H01 SING N N 21 
A1JEK C02 H04 SING N N 22 
A1JEK C02 H05 SING N N 23 
A1JEK C03 H06 SING N N 24 
A1JEK C04 H07 SING N N 25 
A1JEK C06 H08 SING N N 26 
A1JEK C08 H09 SING N N 27 
A1JEK C09 H10 SING N N 28 
A1JEK C10 H12 SING N N 29 
A1JEK C10 H11 SING N N 30 
A1JEK C10 H13 SING N N 31 
A1JEK N01 H03 SING N N 32 
# 
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 
A1JEK InChI            InChI                1.06  "InChI=1S/C12H13FN2O2/c1-15-9-5-14-6-11(9)17-10-4-7(13)2-3-8(10)12(15)16/h2-4,9,11,14H,5-6H2,1H3/t9-,11+/m1/s1" 
A1JEK InChIKey         InChI                1.06  FRGCXURCNXZWQM-KOLCDFICSA-N                                                                                     
A1JEK SMILES_CANONICAL CACTVS               3.385 "CN1[C@H]2CNC[C@H]2Oc3cc(F)ccc3C1=O"                                                                            
A1JEK SMILES           CACTVS               3.385 "CN1[CH]2CNC[CH]2Oc3cc(F)ccc3C1=O"                                                                              
A1JEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1[C@H]2CNC[C@H]2Oc3cc(ccc3C1=O)F"                                                                            
A1JEK SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C2CNCC2Oc3cc(ccc3C1=O)F"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JEK 
_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        "(3~{a}~{S},10~{a}~{R})-8-fluoranyl-4-methyl-2,3,3~{a},10~{a}-tetrahydro-1~{H}-pyrrolo[3,4-b][1,4]benzoxazepin-5-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 
A1JEK "Create component" 2025-06-03 PDBE 
A1JEK "Initial release"  2025-12-31 RCSB 
# 
