data_A1L3B
# 
_chem_comp.id                                    A1L3B 
_chem_comp.name                                  "4-[(2~{S})-1-[[(~{R})-[(3~{S})-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-3-yl]-phenyl-methyl]amino]propan-2-yl]benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-26 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        464.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3B 
_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        9IT5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3B C1  C1  C 0 1 N N N N N N -7.895  -19.978 10.270 3.702   2.371  -1.450 C1  A1L3B 1  
A1L3B C2  C2  C 0 1 N N S N N N -8.465  -18.572 10.104 4.176   0.946  -1.159 C2  A1L3B 2  
A1L3B C3  C3  C 0 1 N N N N N N -7.380  -17.562 9.710  3.185   0.262  -0.214 C3  A1L3B 3  
A1L3B N1  N1  N 0 1 N N N N N N -7.965  -16.259 9.331  1.890   0.111  -0.889 N1  A1L3B 4  
A1L3B C4  C4  C 0 1 N N R N N N -6.993  -15.171 9.454  0.911   -0.544 -0.010 C4  A1L3B 5  
A1L3B C5  C5  C 0 1 N N S N N N -7.411  -13.987 8.582  -0.503  -0.147 -0.437 C5  A1L3B 6  
A1L3B C6  C6  C 0 1 N N N N N N -6.309  -12.926 8.494  -0.664  1.376  -0.335 C6  A1L3B 7  
A1L3B N2  N2  N 0 1 N N N N N N -6.810  -11.744 7.818  -2.051  1.702  -0.709 N2  A1L3B 8  
A1L3B C7  C7  C 0 1 Y N N N N N -8.129  -11.400 7.893  -3.069  0.870  -0.223 C7  A1L3B 9  
A1L3B C8  C8  C 0 1 Y N N N N N -8.595  -10.197 7.374  -4.393  1.271  -0.296 C8  A1L3B 10 
A1L3B C9  C9  C 0 1 Y N N N N N -9.944  -9.889  7.486  -5.374  0.405  0.200  C9  A1L3B 11 
A1L3B C10 C10 C 0 1 Y N N N N N -10.780 -10.805 8.111  -4.982  -0.815 0.741  C10 A1L3B 12 
A1L3B N3  N3  N 0 1 Y N N N N N -10.329 -11.962 8.637  -3.711  -1.159 0.793  N3  A1L3B 13 
A1L3B C11 C11 C 0 1 Y N N N N N -9.037  -12.270 8.531  -2.751  -0.368 0.337  C11 A1L3B 14 
A1L3B O1  O1  O 0 1 N N N N N N -8.649  -13.458 9.090  -1.457  -0.771 0.426  O1  A1L3B 15 
A1L3B C12 C12 C 0 1 Y N N N N N -10.463 -8.634  6.910  -6.809  0.783  0.149  C12 A1L3B 16 
A1L3B C13 C13 C 0 1 Y N N N N N -9.708  -7.622  6.289  -7.336  1.981  -0.370 C13 A1L3B 17 
A1L3B N4  N4  N 0 1 Y N N N N N -10.467 -6.631  5.840  -8.636  1.944  -0.237 N4  A1L3B 18 
A1L3B N5  N5  N 0 1 Y N N N N N -11.740 -6.986  6.192  -8.987  0.730  0.366  N5  A1L3B 19 
A1L3B C14 C14 C 0 1 Y N N N N N -11.767 -8.186  6.827  -7.857  0.029  0.591  C14 A1L3B 20 
A1L3B C15 C15 C 0 1 N N N N N N -12.854 -6.100  5.855  -10.347 0.294  0.692  C15 A1L3B 21 
A1L3B C16 C16 C 0 1 Y N N N N N -6.740  -14.831 10.911 1.066   -2.039 -0.111 C16 A1L3B 22 
A1L3B C17 C17 C 0 1 Y N N N N N -5.440  -14.771 11.396 0.965   -2.823 1.023  C17 A1L3B 23 
A1L3B C18 C18 C 0 1 Y N N N N N -5.187  -14.474 12.724 1.107   -4.195 0.930  C18 A1L3B 24 
A1L3B C19 C19 C 0 1 Y N N N N N -6.233  -14.272 13.589 1.350   -4.783 -0.297 C19 A1L3B 25 
A1L3B C20 C20 C 0 1 Y N N N N N -7.532  -14.321 13.124 1.450   -4.000 -1.431 C20 A1L3B 26 
A1L3B C21 C21 C 0 1 Y N N N N N -7.785  -14.594 11.791 1.304   -2.628 -1.339 C21 A1L3B 27 
A1L3B C22 C22 C 0 1 Y N N N N N -9.203  -18.101 11.344 5.537   0.991  -0.513 C22 A1L3B 28 
A1L3B C23 C23 C 0 1 Y N N N N N -8.569  -18.086 12.581 6.610   0.370  -1.125 C23 A1L3B 29 
A1L3B C24 C24 C 0 1 Y N N N N N -9.223  -17.661 13.706 7.859   0.407  -0.539 C24 A1L3B 30 
A1L3B C25 C25 C 0 1 Y N N N N N -10.525 -17.202 13.619 8.038   1.075  0.674  C25 A1L3B 31 
A1L3B C26 C26 C 0 1 Y N N N N N -11.181 -17.197 12.401 6.949   1.701  1.286  C26 A1L3B 32 
A1L3B C27 C27 C 0 1 Y N N N N N -10.514 -17.637 11.271 5.708   1.659  0.687  C27 A1L3B 33 
A1L3B C28 C28 C 0 1 N N N N N N -11.195 -16.763 14.810 9.331   1.118  1.288  C28 A1L3B 34 
A1L3B N6  N6  N 0 1 N N N N N N -11.673 -16.434 15.792 10.356  1.153  1.774  N6  A1L3B 35 
A1L3B H1  H1  H 0 1 N N N N N N -8.702  -20.670 10.552 4.407   2.858  -2.123 H1  A1L3B 36 
A1L3B H3  H2  H 0 1 N N N N N N -7.445  -20.306 9.321  2.718   2.338  -1.917 H3  A1L3B 37 
A1L3B H2  H3  H 0 1 N N N N N N -7.126  -19.971 11.057 3.643   2.932  -0.517 H2  A1L3B 38 
A1L3B H4  H4  H 0 1 N N N N N N -9.193  -18.608 9.280  4.235   0.385  -2.091 H4  A1L3B 39 
A1L3B H5  H5  H 0 1 N N N N N N -6.702  -17.415 10.564 3.567   -0.720 0.064  H5  A1L3B 40 
A1L3B H6  H6  H 0 1 N N N N N N -6.813  -17.961 8.856  3.059   0.870  0.682  H6  A1L3B 41 
A1L3B H29 H7  H 0 1 N N N N N N -8.278  -16.308 8.382  1.545   1.001  -1.214 H29 A1L3B 42 
A1L3B H8  H9  H 0 1 N N N N N N -6.039  -15.538 9.046  1.081   -0.230 1.020  H8  A1L3B 43 
A1L3B H9  H10 H 0 1 N N N N N N -7.583  -14.369 7.565  -0.677  -0.465 -1.465 H9  A1L3B 44 
A1L3B H10 H11 H 0 1 N N N N N N -5.983  -12.654 9.509  -0.470  1.701  0.688  H10 A1L3B 45 
A1L3B H11 H12 H 0 1 N N N N N N -5.456  -13.333 7.932  0.029   1.868  -1.018 H11 A1L3B 46 
A1L3B H12 H13 H 0 1 N N N N N N -6.292  -10.968 8.179  -2.253  2.467  -1.272 H12 A1L3B 47 
A1L3B H13 H14 H 0 1 N N N N N N -7.916  -9.511  6.890  -4.660  2.226  -0.723 H13 A1L3B 48 
A1L3B H14 H15 H 0 1 N N N N N N -11.834 -10.582 8.179  -5.732  -1.491 1.125  H14 A1L3B 49 
A1L3B H15 H16 H 0 1 N N N N N N -8.633  -7.649  6.189  -6.766  2.790  -0.801 H15 A1L3B 50 
A1L3B H16 H17 H 0 1 N N N N N N -12.644 -8.695  7.198  -7.793  -0.950 1.042  H16 A1L3B 51 
A1L3B H17 H18 H 0 1 N N N N N N -12.471 -5.213  5.329  -10.767 -0.251 -0.154 H17 A1L3B 52 
A1L3B H19 H19 H 0 1 N N N N N N -13.564 -6.634  5.206  -10.321 -0.356 1.566  H19 A1L3B 53 
A1L3B H18 H20 H 0 1 N N N N N N -13.365 -5.787  6.777  -10.966 1.166  0.905  H18 A1L3B 54 
A1L3B H20 H21 H 0 1 N N N N N N -4.614  -14.959 10.727 0.776   -2.363 1.982  H20 A1L3B 55 
A1L3B H21 H22 H 0 1 N N N N N N -4.169  -14.401 13.078 1.029   -4.807 1.816  H21 A1L3B 56 
A1L3B H22 H23 H 0 1 N N N N N N -6.040  -14.075 14.633 1.462   -5.855 -0.369 H22 A1L3B 57 
A1L3B H23 H24 H 0 1 N N N N N N -8.354  -14.146 13.803 1.640   -4.459 -2.390 H23 A1L3B 58 
A1L3B H24 H25 H 0 1 N N N N N N -8.804  -14.623 11.434 1.378   -2.016 -2.226 H24 A1L3B 59 
A1L3B H25 H26 H 0 1 N N N N N N -7.543  -18.415 12.656 6.471   -0.147 -2.063 H25 A1L3B 60 
A1L3B H26 H27 H 0 1 N N N N N N -8.722  -17.684 14.662 8.696   -0.079 -1.018 H26 A1L3B 61 
A1L3B H27 H28 H 0 1 N N N N N N -12.203 -16.853 12.333 7.081   2.219  2.224  H27 A1L3B 62 
A1L3B H28 H29 H 0 1 N N N N N N -11.019 -17.620 10.316 4.866   2.146  1.157  H28 A1L3B 63 
# 
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 
A1L3B C1  C2  SING N N 1  
A1L3B C2  C3  SING N N 2  
A1L3B C2  C22 SING N N 3  
A1L3B C3  N1  SING N N 4  
A1L3B N1  C4  SING N N 5  
A1L3B C4  C5  SING N N 6  
A1L3B C4  C16 SING N N 7  
A1L3B C5  C6  SING N N 8  
A1L3B C5  O1  SING N N 9  
A1L3B C6  N2  SING N N 10 
A1L3B N2  C7  SING N N 11 
A1L3B C7  C8  DOUB Y N 12 
A1L3B C7  C11 SING Y N 13 
A1L3B C8  C9  SING Y N 14 
A1L3B C9  C10 DOUB Y N 15 
A1L3B C9  C12 SING N N 16 
A1L3B C10 N3  SING Y N 17 
A1L3B N3  C11 DOUB Y N 18 
A1L3B C11 O1  SING N N 19 
A1L3B C12 C13 SING Y N 20 
A1L3B C12 C14 DOUB Y N 21 
A1L3B C13 N4  DOUB Y N 22 
A1L3B N4  N5  SING Y N 23 
A1L3B N5  C14 SING Y N 24 
A1L3B N5  C15 SING N N 25 
A1L3B C16 C17 DOUB Y N 26 
A1L3B C16 C21 SING Y N 27 
A1L3B C17 C18 SING Y N 28 
A1L3B C18 C19 DOUB Y N 29 
A1L3B C19 C20 SING Y N 30 
A1L3B C20 C21 DOUB Y N 31 
A1L3B C22 C23 DOUB Y N 32 
A1L3B C22 C27 SING Y N 33 
A1L3B C23 C24 SING Y N 34 
A1L3B C24 C25 DOUB Y N 35 
A1L3B C25 C26 SING Y N 36 
A1L3B C25 C28 SING N N 37 
A1L3B C26 C27 DOUB Y N 38 
A1L3B C28 N6  TRIP N N 39 
A1L3B C1  H1  SING N N 40 
A1L3B C1  H3  SING N N 41 
A1L3B C1  H2  SING N N 42 
A1L3B C2  H4  SING N N 43 
A1L3B C3  H5  SING N N 44 
A1L3B C3  H6  SING N N 45 
A1L3B N1  H29 SING N N 46 
A1L3B C4  H8  SING N N 47 
A1L3B C5  H9  SING N N 48 
A1L3B C6  H10 SING N N 49 
A1L3B C6  H11 SING N N 50 
A1L3B N2  H12 SING N N 51 
A1L3B C8  H13 SING N N 52 
A1L3B C10 H14 SING N N 53 
A1L3B C13 H15 SING N N 54 
A1L3B C14 H16 SING N N 55 
A1L3B C15 H17 SING N N 56 
A1L3B C15 H19 SING N N 57 
A1L3B C15 H18 SING N N 58 
A1L3B C17 H20 SING N N 59 
A1L3B C18 H21 SING N N 60 
A1L3B C19 H22 SING N N 61 
A1L3B C20 H23 SING N N 62 
A1L3B C21 H24 SING N N 63 
A1L3B C23 H25 SING N N 64 
A1L3B C24 H26 SING N N 65 
A1L3B C26 H27 SING N N 66 
A1L3B C27 H28 SING N N 67 
# 
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 
A1L3B InChI            InChI                1.06  "InChI=1S/C28H28N6O/c1-19(21-10-8-20(13-29)9-11-21)14-31-27(22-6-4-3-5-7-22)26-17-30-25-12-23(15-32-28(25)35-26)24-16-33-34(2)18-24/h3-12,15-16,18-19,26-27,30-31H,14,17H2,1-2H3/t19-,26+,27-/m1/s1" 
A1L3B InChIKey         InChI                1.06  CMLDQXRCCGCFFB-PGMDNKBISA-N                                                                                                                                                                          
A1L3B SMILES_CANONICAL CACTVS               3.385 "C[C@H](CN[C@@H]([C@@H]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N"                                                                                                                             
A1L3B SMILES           CACTVS               3.385 "C[CH](CN[CH]([CH]1CNc2cc(cnc2O1)c3cnn(C)c3)c4ccccc4)c5ccc(cc5)C#N"                                                                                                                                  
A1L3B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CN[C@H](c1ccccc1)[C@@H]2CNc3cc(cnc3O2)c4cnn(c4)C)c5ccc(cc5)C#N"                                                                                                                              
A1L3B SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CNC(c1ccccc1)C2CNc3cc(cnc3O2)c4cnn(c4)C)c5ccc(cc5)C#N"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L3B 
_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        "4-[(2~{S})-1-[[(~{R})-[(3~{S})-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-3-yl]-phenyl-methyl]amino]propan-2-yl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3B "Create component" 2024-07-26 PDBJ 
A1L3B "Initial release"  2025-07-23 RCSB 
# 
