data_A1BYX
# 
_chem_comp.id                                    A1BYX 
_chem_comp.name                                  "(3R)-3-{2-chloro-4'-[(1-methyl-1H-pyrazol-3-yl)methoxy][1,1'-biphenyl]-3-yl}piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-04 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        409.866 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9NFR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BYX C7  C1  C  0 1 Y N N N N N -37.850 4.132 -16.950 -1.249  1.487  0.315  C7  A1BYX 1  
A1BYX C9  C2  C  0 1 Y N N N N N -38.020 6.283 -15.684 1.096   1.175  -0.472 C9  A1BYX 2  
A1BYX C13 C3  C  0 1 N N N N N N -33.735 7.427 -14.515 5.425   -0.486 -1.245 C13 A1BYX 3  
A1BYX C20 C4  C  0 1 Y N N N N N -39.781 5.502 -17.288 -0.764  -0.304 -1.227 C20 A1BYX 4  
A1BYX C21 C5  C  0 1 Y N N N N N -40.233 4.634 -18.267 -2.093  -0.670 -1.215 C21 A1BYX 5  
A1BYX C18 C6  C  0 1 Y N N N N N -38.392 7.755 -13.832 2.783   2.868  -0.694 C18 A1BYX 6  
A1BYX C16 C7  C  0 1 N N N N N N -34.602 8.755 -16.492 5.292   -0.062 1.191  C16 A1BYX 7  
A1BYX C19 C8  C  0 1 Y N N N N N -38.867 6.811 -14.715 1.452   2.504  -0.691 C19 A1BYX 8  
A1BYX C15 C9  C  0 1 N N N N N N -32.175 8.371 -16.233 7.260   -1.026 0.327  C15 A1BYX 9  
A1BYX C10 C10 C  0 1 Y N N N N N -36.701 6.733 -15.745 2.089   0.220  -0.256 C10 A1BYX 10 
A1BYX C11 C11 C  0 1 Y N N N N N -36.227 7.735 -14.894 3.418   0.596  -0.262 C11 A1BYX 11 
A1BYX C12 C12 C  0 1 N N R N N N -34.843 8.340 -15.048 4.493   -0.435 -0.029 C12 A1BYX 12 
A1BYX C14 C13 C  0 1 N N N N N N -32.368 8.044 -14.782 6.574   -1.454 -0.943 C14 A1BYX 13 
A1BYX C17 C14 C  0 1 Y N N N N N -37.097 8.228 -13.927 3.764   1.917  -0.481 C17 A1BYX 14 
A1BYX C5  C15 C  0 1 Y N N N N N -39.474 3.524 -18.602 -3.004  0.045  -0.449 C5  A1BYX 15 
A1BYX C6  C16 C  0 1 Y N N N N N -38.285 3.265 -17.936 -2.578  1.119  0.319  C6  A1BYX 16 
A1BYX C8  C17 C  0 1 Y N N N N N -38.576 5.276 -16.625 -0.333  0.779  -0.461 C8  A1BYX 17 
A1BYX N1  N1  N  0 1 N N N N N N -33.299 8.709 -16.950 6.592   -0.377 1.296  N1  A1BYX 18 
A1BYX O1  O1  O  0 1 N N N N N N -31.077 8.341 -16.779 8.438   -1.271 0.478  O1  A1BYX 19 
A1BYX O2  O2  O  0 1 N N N N N N -35.517 9.106 -17.233 4.751   0.536  2.096  O2  A1BYX 20 
A1BYX CL  CL1 CL 0 0 N N N N N N -35.619 6.001 -16.877 1.656   -1.439 0.019  CL  A1BYX 21 
A1BYX H8  H1  H  0 1 N N N N N N -36.932 3.919 -16.423 -0.918  2.326  0.909  H8  A1BYX 22 
A1BYX H10 H2  H  0 1 N N N N N N -33.867 7.291 -13.431 4.871   -0.836 -2.116 H10 A1BYX 23 
A1BYX H11 H3  H  0 1 N N N N N N -33.797 6.450 -15.017 5.826   0.508  -1.441 H11 A1BYX 24 
A1BYX H18 H4  H  0 1 N N N N N N -40.372 6.369 -17.034 -0.057  -0.855 -1.829 H18 A1BYX 25 
A1BYX H19 H5  H  0 1 N N N N N N -41.172 4.821 -18.767 -2.427  -1.508 -1.808 H19 A1BYX 26 
A1BYX H16 H6  H  0 1 N N N N N N -39.041 8.131 -13.054 3.059   3.898  -0.865 H16 A1BYX 27 
A1BYX H17 H7  H  0 1 N N N N N N -39.894 6.482 -14.655 0.687   3.248  -0.859 H17 A1BYX 28 
A1BYX H9  H8  H  0 1 N N N N N N -34.822 9.257 -14.441 4.035   -1.413 0.120  H9  A1BYX 29 
A1BYX H13 H9  H  0 1 N N N N N N -31.590 7.331 -14.472 6.178   -2.462 -0.821 H13 A1BYX 30 
A1BYX H12 H10 H  0 1 N N N N N N -32.274 8.969 -14.194 7.288   -1.440 -1.766 H12 A1BYX 31 
A1BYX H15 H11 H  0 1 N N N N N N -36.756 8.990 -13.242 4.805   2.207  -0.484 H15 A1BYX 32 
A1BYX H7  H13 H  0 1 N N N N N N -37.702 2.391 -18.186 -3.287  1.668  0.921  H7  A1BYX 33 
A1BYX H14 H14 H  0 1 N N N N N N -33.157 8.948 -17.911 7.069   -0.125 2.102  H14 A1BYX 34 
A1BYX O3  O3  O  0 1 N N N N N N ?       ?     ?       -4.314  -0.319 -0.439 O3  A1BYX 35 
A1BYX C2  C18 C  0 1 N N N N N N ?       ?     ?       -5.197  0.460  0.371  C2  A1BYX 36 
A1BYX C3  C19 C  0 1 Y N N N N N ?       ?     ?       -6.596  -0.087 0.257  C3  A1BYX 37 
A1BYX C4  C20 C  0 1 Y N N N N N ?       ?     ?       -6.988  -1.184 -0.517 C4  A1BYX 38 
A1BYX C22 C22 C  0 1 Y N N N N N ?       ?     ?       -8.320  -1.356 -0.352 C22 A1BYX 39 
A1BYX N2  N2  N  0 1 Y N N N N N ?       ?     ?       -8.756  -0.401 0.496  N2  A1BYX 40 
A1BYX N3  N3  N  0 1 Y N N N N N ?       ?     ?       -7.655  0.380  0.869  N3  A1BYX 41 
A1BYX C1  C22 C  0 1 N N N N N N ?       ?     ?       -10.136 -0.218 0.951  C1  A1BYX 42 
A1BYX H1  H14 H  0 1 N N N N N N ?       ?     ?       -4.872  0.414  1.411  H1  A1BYX 43 
A1BYX H2  H15 H  0 1 N N N N N N ?       ?     ?       -5.182  1.496  0.032  H2  A1BYX 44 
A1BYX H3  H16 H  0 1 N N N N N N ?       ?     ?       -6.341  -1.788 -1.137 H3  A1BYX 45 
A1BYX H4  H17 H  0 1 N N N N N N ?       ?     ?       -8.925  -2.120 -0.816 H4  A1BYX 46 
A1BYX H5  H18 H  0 1 N N N N N N ?       ?     ?       -10.300 -0.797 1.860  H5  A1BYX 47 
A1BYX H6  H19 H  0 1 N N N N N N ?       ?     ?       -10.314 0.838  1.156  H6  A1BYX 48 
A1BYX H20 H20 H  0 1 N N N N N N ?       ?     ?       -10.823 -0.558 0.175  H20 A1BYX 49 
# 
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 
A1BYX C5  C21 DOUB Y N 1  
A1BYX C5  C6  SING Y N 2  
A1BYX C21 C20 SING Y N 3  
A1BYX C6  C7  DOUB Y N 4  
A1BYX C20 C8  DOUB Y N 5  
A1BYX O2  C16 DOUB N N 6  
A1BYX C7  C8  SING Y N 7  
A1BYX N1  C16 SING N N 8  
A1BYX N1  C15 SING N N 9  
A1BYX CL  C10 SING N N 10 
A1BYX O1  C15 DOUB N N 11 
A1BYX C8  C9  SING N N 12 
A1BYX C16 C12 SING N N 13 
A1BYX C15 C14 SING N N 14 
A1BYX C10 C9  DOUB Y N 15 
A1BYX C10 C11 SING Y N 16 
A1BYX C9  C19 SING Y N 17 
A1BYX C12 C11 SING N N 18 
A1BYX C12 C13 SING N N 19 
A1BYX C11 C17 DOUB Y N 20 
A1BYX C14 C13 SING N N 21 
A1BYX C19 C18 DOUB Y N 22 
A1BYX C17 C18 SING Y N 23 
A1BYX C7  H8  SING N N 24 
A1BYX C13 H10 SING N N 25 
A1BYX C13 H11 SING N N 26 
A1BYX C20 H18 SING N N 27 
A1BYX C21 H19 SING N N 28 
A1BYX C18 H16 SING N N 29 
A1BYX C19 H17 SING N N 30 
A1BYX C12 H9  SING N N 31 
A1BYX C14 H13 SING N N 32 
A1BYX C14 H12 SING N N 33 
A1BYX C17 H15 SING N N 34 
A1BYX C6  H7  SING N N 35 
A1BYX N1  H14 SING N N 36 
A1BYX C5  O3  SING N N 37 
A1BYX O3  C2  SING N N 38 
A1BYX C2  C3  SING N N 39 
A1BYX C3  C4  SING Y N 40 
A1BYX C4  C22 DOUB Y N 41 
A1BYX C22 N2  SING Y N 42 
A1BYX N2  N3  SING Y N 43 
A1BYX N3  C3  DOUB Y N 44 
A1BYX N2  C1  SING N N 45 
A1BYX C2  H1  SING N N 46 
A1BYX C2  H2  SING N N 47 
A1BYX C4  H3  SING N N 48 
A1BYX C22 H4  SING N N 49 
A1BYX C1  H5  SING N N 50 
A1BYX C1  H6  SING N N 51 
A1BYX C1  H20 SING N N 52 
# 
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 
A1BYX SMILES           ACDLabs              14.52   "Cn1ccc(COc2ccc(cc2)c2cccc(C3CCC(=O)NC3=O)c2Cl)n1"                                                                                                                      
A1BYX InChI            InChI                1.06    "InChI=1S/C22H20ClN3O3/c1-26-12-11-15(25-26)13-29-16-7-5-14(6-8-16)17-3-2-4-18(21(17)23)19-9-10-20(27)24-22(19)28/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,27,28)/t19-/m1/s1" 
A1BYX InChIKey         InChI                1.06    ATFVRCNMKWLFKW-LJQANCHMSA-N                                                                                                                                             
A1BYX SMILES_CANONICAL CACTVS               3.385   "Cn1ccc(COc2ccc(cc2)c3cccc([C@H]4CCC(=O)NC4=O)c3Cl)n1"                                                                                                                  
A1BYX SMILES           CACTVS               3.385   "Cn1ccc(COc2ccc(cc2)c3cccc([CH]4CCC(=O)NC4=O)c3Cl)n1"                                                                                                                   
A1BYX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1ccc(n1)COc2ccc(cc2)c3cccc(c3Cl)[C@H]4CCC(=O)NC4=O"                                                                                                                  
A1BYX SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1ccc(n1)COc2ccc(cc2)c3cccc(c3Cl)C4CCC(=O)NC4=O"                                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BYX "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-{2-chloro-4'-[(1-methyl-1H-pyrazol-3-yl)methoxy][1,1'-biphenyl]-3-yl}piperidine-2,6-dione" 
A1BYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-[2-chloranyl-3-[4-[(1-methylpyrazol-3-yl)methoxy]phenyl]phenyl]piperidine-2,6-dione"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BYX "Create component" 2025-03-04 RCSB 
A1BYX "Initial release"  2025-07-09 RCSB 
# 
