data_A1JEX
# 
_chem_comp.id                                    A1JEX 
_chem_comp.name                                  "[(3~{S})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 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                        294.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEX 
_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        9RE6 
_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 
A1JEX C01 C1  C 0 1 N N N N N N -13.630 1.784  -19.125 2.520  -0.744 -0.707 C01 A1JEX 1  
A1JEX C02 C2  C 0 1 N N N N N N -11.486 0.916  -18.537 1.481  1.306  0.305  C02 A1JEX 2  
A1JEX C03 C3  C 0 1 N N N N N N -10.156 0.939  -19.203 -0.004 1.534  0.684  C03 A1JEX 3  
A1JEX C04 C4  C 0 1 N N S N N N -10.035 2.423  -19.535 -0.727 1.103  -0.620 C04 A1JEX 4  
A1JEX C05 C5  C 0 1 N N N N N N -11.465 2.904  -19.981 0.143  -0.066 -1.128 C05 A1JEX 5  
A1JEX C06 C6  C 0 1 Y N N N N N -9.371  3.152  -18.413 -2.128 0.634  -0.322 C06 A1JEX 6  
A1JEX C07 C7  C 0 1 Y N N N N N -8.456  4.826  -17.266 -4.286 0.492  -0.326 C07 A1JEX 7  
A1JEX C08 C8  C 0 1 Y N N N N N -8.373  3.750  -16.463 -3.783 -0.522 0.503  C08 A1JEX 8  
A1JEX C09 C9  C 0 1 Y N N N N N -7.815  3.848  -15.235 -4.658 -1.387 1.143  C09 A1JEX 9  
A1JEX C10 C10 C 0 1 Y N N N N N -7.345  5.052  -14.825 -6.018 -1.248 0.961  C10 A1JEX 10 
A1JEX C11 C11 C 0 1 Y N N N N N -7.415  6.135  -15.649 -6.519 -0.246 0.142  C11 A1JEX 11 
A1JEX C12 C12 C 0 1 Y N N N N N -7.968  6.023  -16.891 -5.665 0.622  -0.500 C12 A1JEX 12 
A1JEX C13 C13 C 0 1 Y N N N N N -14.633 2.700  -19.712 3.846  -0.397 -0.153 C13 A1JEX 13 
A1JEX C14 C14 C 0 1 Y N N N N N -15.807 2.208  -20.179 4.135  0.910  0.256  C14 A1JEX 14 
A1JEX C15 C15 C 0 1 Y N N N N N -16.579 4.375  -20.619 6.249  0.232  0.851  C15 A1JEX 15 
A1JEX C16 C16 C 0 1 Y N N N N N -14.431 4.046  -19.628 4.846  -1.367 -0.018 C16 A1JEX 16 
A1JEX N01 N1  N 0 1 N N N N N N -12.288 1.945  -19.204 1.476  0.089  -0.526 N01 A1JEX 17 
A1JEX N02 N2  N 0 1 Y N N N N N -9.058  4.472  -18.455 -3.209 1.169  -0.806 N02 A1JEX 18 
A1JEX N03 N3  N 0 1 Y N N N N N -16.797 2.997  -20.681 5.334  1.176  0.746  N03 A1JEX 19 
A1JEX N04 N4  N 0 1 Y N N N N N -15.400 4.909  -20.099 6.017  -1.013 0.482  N04 A1JEX 20 
A1JEX O01 O1  O 0 1 N N N N N N -14.046 0.853  -18.429 2.373  -1.778 -1.328 O01 A1JEX 21 
A1JEX O02 O2  O 0 1 Y N N N N N -8.940  2.598  -17.059 -2.438 -0.400 0.476  O02 A1JEX 22 
A1JEX H02 H1  H 0 1 N N N N N N -11.382 1.147  -17.467 1.861  2.153  -0.265 H02 A1JEX 23 
A1JEX H01 H2  H 0 1 N N N N N N -11.956 -0.072 -18.655 2.081  1.152  1.202  H01 A1JEX 24 
A1JEX H04 H3  H 0 1 N N N N N N -9.356  0.609  -18.524 -0.296 0.899  1.520  H04 A1JEX 25 
A1JEX H03 H4  H 0 1 N N N N N N -10.146 0.318  -20.111 -0.194 2.583  0.907  H03 A1JEX 26 
A1JEX H05 H5  H 0 1 N N N N N N -9.384  2.507  -20.418 -0.738 1.918  -1.343 H05 A1JEX 27 
A1JEX H06 H6  H 0 1 N N N N N N -11.617 2.794  -21.065 -0.295 -1.016 -0.819 H06 A1JEX 28 
A1JEX H07 H7  H 0 1 N N N N N N -11.659 3.946  -19.687 0.217  -0.028 -2.214 H07 A1JEX 29 
A1JEX H08 H8  H 0 1 N N N N N N -7.745  2.983  -14.592 -4.275 -2.170 1.781  H08 A1JEX 30 
A1JEX H09 H9  H 0 1 N N N N N N -6.913  5.153  -13.840 -6.698 -1.923 1.460  H09 A1JEX 31 
A1JEX H10 H10 H 0 1 N N N N N N -7.030  7.088  -15.317 -7.586 -0.147 0.007  H10 A1JEX 32 
A1JEX H11 H11 H 0 1 N N N N N N -8.013  6.873  -17.556 -6.061 1.400  -1.137 H11 A1JEX 33 
A1JEX H12 H12 H 0 1 N N N N N N -15.964 1.140  -20.152 3.391  1.688  0.173  H12 A1JEX 34 
A1JEX H13 H13 H 0 1 N N N N N N -17.344 5.045  -20.983 7.218  0.486  1.255  H13 A1JEX 35 
A1JEX H14 H14 H 0 1 N N N N N N -13.520 4.434  -19.196 4.664  -2.388 -0.317 H14 A1JEX 36 
# 
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 
A1JEX O01 C01 DOUB N N 1  
A1JEX C01 N01 SING N N 2  
A1JEX C01 C13 SING N N 3  
A1JEX N01 C02 SING N N 4  
A1JEX N01 C05 SING N N 5  
A1JEX C02 C03 SING N N 6  
A1JEX C03 C04 SING N N 7  
A1JEX C04 C05 SING N N 8  
A1JEX C04 C06 SING N N 9  
A1JEX C06 N02 DOUB Y N 10 
A1JEX C06 O02 SING Y N 11 
A1JEX N02 C07 SING Y N 12 
A1JEX C07 C08 DOUB Y N 13 
A1JEX C07 C12 SING Y N 14 
A1JEX C08 O02 SING Y N 15 
A1JEX C08 C09 SING Y N 16 
A1JEX C09 C10 DOUB Y N 17 
A1JEX C10 C11 SING Y N 18 
A1JEX C11 C12 DOUB Y N 19 
A1JEX C13 C14 DOUB Y N 20 
A1JEX C13 C16 SING Y N 21 
A1JEX C14 N03 SING Y N 22 
A1JEX N03 C15 DOUB Y N 23 
A1JEX C15 N04 SING Y N 24 
A1JEX N04 C16 DOUB Y N 25 
A1JEX C02 H02 SING N N 26 
A1JEX C02 H01 SING N N 27 
A1JEX C03 H04 SING N N 28 
A1JEX C03 H03 SING N N 29 
A1JEX C04 H05 SING N N 30 
A1JEX C05 H06 SING N N 31 
A1JEX C05 H07 SING N N 32 
A1JEX C09 H08 SING N N 33 
A1JEX C10 H09 SING N N 34 
A1JEX C11 H10 SING N N 35 
A1JEX C12 H11 SING N N 36 
A1JEX C14 H12 SING N N 37 
A1JEX C15 H13 SING N N 38 
A1JEX C16 H14 SING N N 39 
# 
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 
A1JEX InChI            InChI                1.06  "InChI=1S/C16H14N4O2/c21-16(12-7-17-10-18-8-12)20-6-5-11(9-20)15-19-13-3-1-2-4-14(13)22-15/h1-4,7-8,10-11H,5-6,9H2/t11-/m1/s1" 
A1JEX InChIKey         InChI                1.06  JUWYCARWXYZNFM-LLVKDONJSA-N                                                                                                    
A1JEX SMILES_CANONICAL CACTVS               3.385 "O=C(N1CC[C@@H](C1)c2oc3ccccc3n2)c4cncnc4"                                                                                     
A1JEX SMILES           CACTVS               3.385 "O=C(N1CC[CH](C1)c2oc3ccccc3n2)c4cncnc4"                                                                                       
A1JEX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)[C@H]3CCN(C3)C(=O)c4cncnc4"                                                                                  
A1JEX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)C3CCN(C3)C(=O)c4cncnc4"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JEX 
_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~{S})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEX "Create component" 2025-06-03 PDBE 
A1JEX "Initial release"  2025-12-31 RCSB 
# 
