data_A1JEM
# 
_chem_comp.id                                    A1JEM 
_chem_comp.name                                  "1-ethyl-3-[[(4~{S})-8-fluoranyl-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 F N4 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                        292.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEM 
_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        9REJ 
_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 
A1JEM C01 C1  C 0 1 N N N N N N -6.722 -4.490 -46.715 7.119  -0.981 0.268  C01 A1JEM 1  
A1JEM C02 C2  C 0 1 N N N N N N -5.926 -3.559 -45.853 5.752  -1.382 -0.290 C02 A1JEM 2  
A1JEM C03 C3  C 0 1 N N N N N N -5.116 -1.273 -45.925 3.445  -0.606 -0.170 C03 A1JEM 3  
A1JEM C04 C4  C 0 1 N N N N N N -4.418 1.092  -46.180 1.108  0.082  -0.120 C04 A1JEM 4  
A1JEM C05 C5  C 0 1 N N S N N N -5.069 2.482  -46.480 0.259  1.182  0.519  C05 A1JEM 5  
A1JEM C06 C6  C 0 1 N N N N N N -5.331 2.809  -47.978 0.672  2.548  -0.044 C06 A1JEM 6  
A1JEM C07 C7  C 0 1 N N N N N N -7.686 2.221  -48.109 -1.554 3.407  -0.322 C07 A1JEM 7  
A1JEM C08 C8  C 0 1 Y N N N N N -7.640 2.225  -46.620 -2.003 1.970  -0.190 C08 A1JEM 8  
A1JEM C09 C9  C 0 1 Y N N N N N -8.145 2.184  -44.452 -3.191 0.164  -0.182 C09 A1JEM 9  
A1JEM C10 C10 C 0 1 Y N N N N N -6.787 2.342  -44.472 -1.878 -0.192 0.216  C10 A1JEM 10 
A1JEM C11 C11 C 0 1 Y N N N N N -6.024 2.464  -43.384 -1.553 -1.508 0.528  C11 A1JEM 11 
A1JEM C12 C12 C 0 1 Y N N N N N -6.658 2.412  -42.197 -2.565 -2.448 0.431  C12 A1JEM 12 
A1JEM C13 C13 C 0 1 Y N N N N N -8.018 2.246  -42.165 -3.851 -2.105 0.041  C13 A1JEM 13 
A1JEM C14 C14 C 0 1 Y N N N N N -8.787 2.141  -43.257 -4.199 -0.803 -0.273 C14 A1JEM 14 
A1JEM F01 F1  F 0 1 N N N N N N -8.578 2.176  -40.921 -4.793 -3.071 -0.034 F01 A1JEM 15 
A1JEM N01 N1  N 0 1 N N N N N N -5.973 -2.217 -46.415 4.733  -0.448 0.195  N01 A1JEM 16 
A1JEM N02 N2  N 0 1 N N N N N N -5.247 -0.060 -46.528 2.508  0.254  0.277  N02 A1JEM 17 
A1JEM N03 N3  N 0 1 Y N N N N N -8.680 2.128  -45.750 -3.191 1.491  -0.410 N03 A1JEM 18 
A1JEM N04 N4  N 0 1 Y N N N N N -6.383 2.429  -45.858 -1.156 0.963  0.199  N04 A1JEM 19 
A1JEM O01 O1  O 0 1 N N N N N N -4.330 -1.466 -45.010 3.129  -1.524 -0.901 O01 A1JEM 20 
A1JEM O02 O2  O 0 1 N N N N N N -6.331 1.955  -48.571 -0.288 3.536  0.339  O02 A1JEM 21 
A1JEM H01 H1  H 0 1 N N N N N N -6.687 -5.504 -46.290 7.364  0.029  -0.063 H01 A1JEM 22 
A1JEM H03 H2  H 0 1 N N N N N N -7.766 -4.147 -46.758 7.089  -1.008 1.357  H03 A1JEM 23 
A1JEM H02 H3  H 0 1 N N N N N N -6.298 -4.503 -47.730 7.877  -1.676 -0.093 H02 A1JEM 24 
A1JEM H05 H4  H 0 1 N N N N N N -6.350 -3.546 -44.838 5.781  -1.354 -1.379 H05 A1JEM 25 
A1JEM H04 H5  H 0 1 N N N N N N -4.882 -3.902 -45.810 5.506  -2.391 0.041  H04 A1JEM 26 
A1JEM H09 H6  H 0 1 N N N N N N -4.198 1.042  -45.103 0.753  -0.892 0.215  H09 A1JEM 27 
A1JEM H08 H7  H 0 1 N N N N N N -3.480 1.023  -46.750 1.028  0.145  -1.205 H08 A1JEM 28 
A1JEM H10 H8  H 0 1 N N N N N N -4.455 3.277  -46.033 0.397  1.173  1.600  H10 A1JEM 29 
A1JEM H12 H9  H 0 1 N N N N N N -5.670 3.853  -48.056 1.651  2.821  0.350  H12 A1JEM 30 
A1JEM H11 H10 H 0 1 N N N N N N -4.390 2.686  -48.534 0.721  2.492  -1.132 H11 A1JEM 31 
A1JEM H13 H11 H 0 1 N N N N N N -8.028 3.199  -48.480 -1.448 3.665  -1.375 H13 A1JEM 32 
A1JEM H14 H12 H 0 1 N N N N N N -8.369 1.435  -48.465 -2.285 4.066  0.147  H14 A1JEM 33 
A1JEM H15 H13 H 0 1 N N N N N N -4.954 2.597  -43.452 -0.554 -1.785 0.832  H15 A1JEM 34 
A1JEM H16 H14 H 0 1 N N N N N N -6.099 2.500  -41.277 -2.347 -3.479 0.666  H16 A1JEM 35 
A1JEM H17 H15 H 0 1 N N N N N N -9.859 2.028  -43.190 -5.203 -0.544 -0.575 H17 A1JEM 36 
A1JEM H06 H16 H 0 1 N N N N N N -6.619 -1.991 -47.144 4.985  0.285  0.779  H06 A1JEM 37 
A1JEM H07 H17 H 0 1 N N N N N N -5.941 0.048  -47.240 2.760  0.986  0.860  H07 A1JEM 38 
# 
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 
A1JEM C01 C02 SING N N 1  
A1JEM C02 N01 SING N N 2  
A1JEM N01 C03 SING N N 3  
A1JEM C03 O01 DOUB N N 4  
A1JEM C03 N02 SING N N 5  
A1JEM N02 C04 SING N N 6  
A1JEM C04 C05 SING N N 7  
A1JEM C05 C06 SING N N 8  
A1JEM C05 N04 SING N N 9  
A1JEM C06 O02 SING N N 10 
A1JEM O02 C07 SING N N 11 
A1JEM C07 C08 SING N N 12 
A1JEM C08 N03 DOUB Y N 13 
A1JEM C08 N04 SING Y N 14 
A1JEM N03 C09 SING Y N 15 
A1JEM C09 C10 DOUB Y N 16 
A1JEM C09 C14 SING Y N 17 
A1JEM C10 C11 SING Y N 18 
A1JEM C10 N04 SING Y N 19 
A1JEM C11 C12 DOUB Y N 20 
A1JEM C12 C13 SING Y N 21 
A1JEM C13 F01 SING N N 22 
A1JEM C13 C14 DOUB Y N 23 
A1JEM C01 H01 SING N N 24 
A1JEM C01 H03 SING N N 25 
A1JEM C01 H02 SING N N 26 
A1JEM C02 H05 SING N N 27 
A1JEM C02 H04 SING N N 28 
A1JEM C04 H09 SING N N 29 
A1JEM C04 H08 SING N N 30 
A1JEM C05 H10 SING N N 31 
A1JEM C06 H12 SING N N 32 
A1JEM C06 H11 SING N N 33 
A1JEM C07 H13 SING N N 34 
A1JEM C07 H14 SING N N 35 
A1JEM C11 H15 SING N N 36 
A1JEM C12 H16 SING N N 37 
A1JEM C14 H17 SING N N 38 
A1JEM N01 H06 SING N N 39 
A1JEM N02 H07 SING N N 40 
# 
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 
A1JEM InChI            InChI                1.06  "InChI=1S/C14H17FN4O2/c1-2-16-14(20)17-6-10-7-21-8-13-18-11-5-9(15)3-4-12(11)19(10)13/h3-5,10H,2,6-8H2,1H3,(H2,16,17,20)/t10-/m0/s1" 
A1JEM InChIKey         InChI                1.06  FIFQDMOPOWKGIR-JTQLQIEISA-N                                                                                                          
A1JEM SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)NC[C@H]1COCc2nc3cc(F)ccc3n12"                                                                                               
A1JEM SMILES           CACTVS               3.385 "CCNC(=O)NC[CH]1COCc2nc3cc(F)ccc3n12"                                                                                                
A1JEM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NC[C@H]1COCc2n1c3ccc(cc3n2)F"                                                                                               
A1JEM SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)NCC1COCc2n1c3ccc(cc3n2)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JEM 
_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        "1-ethyl-3-[[(4~{S})-8-fluoranyl-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEM "Create component" 2025-06-03 PDBE 
A1JEM "Initial release"  2025-12-31 RCSB 
# 
