data_A1L1B
# 
_chem_comp.id                                    A1L1B 
_chem_comp.name                                  "(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H29 F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-26 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        512.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1B 
_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        8ZAI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1L1B C10 C1  C 0 1 Y N N N N N 32.399 -4.084  14.000 5.036  1.410  0.330  C10 A1L1B 1  
A1L1B C13 C2  C 0 1 Y N N N N N 34.935 -3.046  13.740 7.487  2.663  0.625  C13 A1L1B 2  
A1L1B C15 C3  C 0 1 Y N N N N N 33.491 -4.905  14.189 5.106  2.800  0.416  C15 A1L1B 3  
A1L1B C17 C4  C 0 1 Y N N N N N 28.895 -4.503  13.271 2.437  -1.264 -0.081 C17 A1L1B 4  
A1L1B C20 C5  C 0 1 Y N N N N N 24.817 -8.468  13.128 -1.155 -4.229 1.263  C20 A1L1B 5  
A1L1B C21 C6  C 0 1 Y N N N N N 24.087 -9.455  13.767 -1.222 -5.545 0.834  C21 A1L1B 6  
A1L1B C22 C7  C 0 1 Y N N N N N 24.454 -9.881  15.029 -0.775 -5.864 -0.435 C22 A1L1B 7  
A1L1B C24 C8  C 0 1 Y N N N N N 26.213 -8.415  15.064 -0.211 -3.671 -0.858 C24 A1L1B 8  
A1L1B C26 C9  C 0 1 N N N N N N 27.894 -7.725  12.652 -1.922 -1.314 1.138  C26 A1L1B 9  
A1L1B C28 C10 C 0 1 N N S N N N 29.223 -8.769  10.824 -3.481 0.525  1.495  C28 A1L1B 10 
A1L1B C01 C11 C 0 1 N N N N N N 27.256 -2.993  15.707 1.097  -1.023 -3.171 C01 A1L1B 11 
A1L1B C02 C12 C 0 1 N N R N N N 26.581 -4.262  16.242 -0.020 -0.157 -2.585 C02 A1L1B 12 
A1L1B C04 C13 C 0 1 N N N N N N 26.176 -5.229  15.043 -0.656 -0.877 -1.423 C04 A1L1B 13 
A1L1B C06 C14 C 0 1 Y N N N N N 28.553 -5.475  14.189 1.296  -0.465 -0.128 C06 A1L1B 14 
A1L1B C07 C15 C 0 1 Y N N N N N 29.534 -5.959  15.038 1.430  0.914  -0.026 C07 A1L1B 15 
A1L1B C09 C16 C 0 1 Y N N N N N 31.112 -4.578  14.104 3.723  0.739  0.173  C09 A1L1B 16 
A1L1B C11 C17 C 0 1 Y N N N N N 32.566 -2.754  13.669 6.206  0.654  0.387  C11 A1L1B 17 
A1L1B C12 C18 C 0 1 Y N N N N N 33.837 -2.229  13.544 7.425  1.284  0.534  C12 A1L1B 18 
A1L1B C14 C19 C 0 1 Y N N N N N 34.764 -4.382  14.059 6.330  3.419  0.563  C14 A1L1B 19 
A1L1B C16 C20 C 0 1 Y N N N N N 30.193 -4.050  13.228 3.666  -0.650 0.071  C16 A1L1B 20 
A1L1B C18 C21 C 0 1 N N R N N N 26.744 -6.857  13.150 -0.545 -1.834 0.815  C18 A1L1B 21 
A1L1B C19 C22 C 0 1 Y N N N N N 25.892 -7.936  13.804 -0.638 -3.278 0.396  C19 A1L1B 22 
A1L1B C25 C23 C 0 1 N N N N N N 26.062 -6.156  11.996 0.346  -1.719 2.054  C25 A1L1B 23 
A1L1B C29 C24 C 0 1 N N N N N N 29.195 -8.935  9.310  -3.483 0.742  3.009  C29 A1L1B 24 
A1L1B C30 C25 C 0 1 Y N N N N N 30.554 -8.154  11.227 -3.749 1.834  0.799  C30 A1L1B 25 
A1L1B C31 C26 C 0 1 Y N N N N N 30.828 -6.835  10.926 -2.726 2.749  0.629  C31 A1L1B 26 
A1L1B C32 C27 C 0 1 Y N N N N N 32.041 -6.291  11.298 -2.971 3.950  -0.009 C32 A1L1B 27 
A1L1B C33 C28 C 0 1 Y N N N N N 32.967 -7.065  11.968 -4.241 4.237  -0.479 C33 A1L1B 28 
A1L1B C35 C29 C 0 1 Y N N N N N 32.690 -8.381  12.270 -5.265 3.320  -0.309 C35 A1L1B 29 
A1L1B C36 C30 C 0 1 Y N N N N N 31.480 -8.927  11.898 -5.016 2.118  0.325  C36 A1L1B 30 
A1L1B F34 F1  F 0 1 N N N N N N 34.160 -6.528  12.340 -4.481 5.411  -1.103 F34 A1L1B 31 
A1L1B N05 N1  N 0 1 N N N N N N 27.157 -5.881  14.163 0.032  -1.044 -0.276 N05 A1L1B 32 
A1L1B N08 N2  N 0 1 Y N N N N N 30.785 -5.516  14.978 2.616  1.468  0.114  N08 A1L1B 33 
A1L1B N23 N3  N 0 1 Y N N N N N 25.495 -9.357  15.639 -0.290 -4.933 -1.233 N23 A1L1B 34 
A1L1B N27 N4  N 0 1 N N N N N N 28.133 -7.903  11.235 -2.175 0.009  1.077  N27 A1L1B 35 
A1L1B O03 O1  O 0 1 N N N N N N 25.408 -3.806  16.835 -1.006 0.091  -3.588 O03 A1L1B 36 
A1L1B O37 O2  O 0 1 N N N N N N 28.576 -8.318  13.410 -2.803 -2.086 1.451  O37 A1L1B 37 
A1L1B O38 O3  O 0 1 N N N N N N 25.051 -5.580  15.036 -1.787 -1.305 -1.520 O38 A1L1B 38 
A1L1B H1  H1  H 0 1 N N N N N N 35.931 -2.640  13.644 8.443  3.152  0.739  H1  A1L1B 39 
A1L1B H2  H2  H 0 1 N N N N N N 33.353 -5.947  14.436 4.203  3.391  0.367  H2  A1L1B 40 
A1L1B H3  H3  H 0 1 N N N N N N 28.153 -4.103  12.595 2.362  -2.339 -0.158 H3  A1L1B 41 
A1L1B H4  H4  H 0 1 N N N N N N 24.554 -8.128  12.137 -1.501 -3.950 2.247  H4  A1L1B 42 
A1L1B H5  H5  H 0 1 N N N N N N 23.229 -9.893  13.278 -1.618 -6.312 1.483  H5  A1L1B 43 
A1L1B H6  H6  H 0 1 N N N N N N 23.880 -10.653 15.520 -0.824 -6.888 -0.776 H6  A1L1B 44 
A1L1B H7  H7  H 0 1 N N N N N N 27.068 -8.008  15.584 0.192  -2.937 -1.539 H7  A1L1B 45 
A1L1B H8  H8  H 0 1 N N N N N N 29.122 -9.757  11.298 -4.257 -0.193 1.229  H8  A1L1B 46 
A1L1B H9  H9  H 0 1 N N N N N N 27.528 -2.339  16.549 1.608  -0.472 -3.960 H9  A1L1B 47 
A1L1B H10 H10 H 0 1 N N N N N N 28.163 -3.268  15.149 1.809  -1.279 -2.386 H10 A1L1B 48 
A1L1B H11 H11 H 0 1 N N N N N N 26.561 -2.462  15.040 0.669  -1.936 -3.585 H11 A1L1B 49 
A1L1B H12 H12 H 0 1 N N N N N N 27.242 -4.790  16.945 0.396  0.790  -2.242 H12 A1L1B 50 
A1L1B H13 H13 H 0 1 N N N N N N 29.276 -6.714  15.766 0.550  1.539  -0.061 H13 A1L1B 51 
A1L1B H14 H14 H 0 1 N N N N N N 31.703 -2.125  13.508 6.158  -0.422 0.317  H14 A1L1B 52 
A1L1B H15 H15 H 0 1 N N N N N N 33.973 -1.187  13.295 8.332  0.700  0.578  H15 A1L1B 53 
A1L1B H16 H16 H 0 1 N N N N N N 35.626 -5.016  14.206 6.385  4.495  0.634  H16 A1L1B 54 
A1L1B H17 H17 H 0 1 N N N N N N 30.486 -3.291  12.517 4.571  -1.239 0.112  H17 A1L1B 55 
A1L1B H18 H18 H 0 1 N N N N N N 25.237 -5.537  12.378 -0.059 -2.341 2.852  H18 A1L1B 56 
A1L1B H19 H19 H 0 1 N N N N N N 26.789 -5.516  11.474 1.354  -2.054 1.808  H19 A1L1B 57 
A1L1B H20 H20 H 0 1 N N N N N N 25.664 -6.905  11.296 0.379  -0.680 2.383  H20 A1L1B 58 
A1L1B H21 H21 H 0 1 N N N N N N 28.236 -9.380  9.007  -4.455 1.126  3.319  H21 A1L1B 59 
A1L1B H22 H22 H 0 1 N N N N N N 29.311 -7.951  8.831  -3.289 -0.205 3.512  H22 A1L1B 60 
A1L1B H23 H23 H 0 1 N N N N N N 30.019 -9.594  8.998  -2.707 1.460  3.274  H23 A1L1B 61 
A1L1B H24 H24 H 0 1 N N N N N N 30.099 -6.233  10.404 -1.735 2.524  0.996  H24 A1L1B 62 
A1L1B H25 H25 H 0 1 N N N N N N 32.265 -5.261  11.065 -2.171 4.664  -0.141 H25 A1L1B 63 
A1L1B H26 H26 H 0 1 N N N N N N 33.418 -8.982  12.796 -6.256 3.544  -0.675 H26 A1L1B 64 
A1L1B H27 H27 H 0 1 N N N N N N 31.257 -9.958  12.131 -5.814 1.401  0.454  H27 A1L1B 65 
A1L1B H28 H28 H 0 1 N N N N N N 27.562 -7.441  10.557 -1.492 0.619  0.758  H28 A1L1B 66 
A1L1B H29 H29 H 0 1 N N N N N N 24.663 -4.253  16.450 -1.420 -0.709 -3.940 H29 A1L1B 67 
# 
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 
A1L1B C29 C28 SING N N 1  
A1L1B C28 C30 SING N N 2  
A1L1B C28 N27 SING N N 3  
A1L1B C31 C30 DOUB Y N 4  
A1L1B C31 C32 SING Y N 5  
A1L1B C30 C36 SING Y N 6  
A1L1B N27 C26 SING N N 7  
A1L1B C32 C33 DOUB Y N 8  
A1L1B C36 C35 DOUB Y N 9  
A1L1B C33 C35 SING Y N 10 
A1L1B C33 F34 SING N N 11 
A1L1B C25 C18 SING N N 12 
A1L1B C26 C18 SING N N 13 
A1L1B C26 O37 DOUB N N 14 
A1L1B C20 C21 DOUB Y N 15 
A1L1B C20 C19 SING Y N 16 
A1L1B C18 C19 SING N N 17 
A1L1B C18 N05 SING N N 18 
A1L1B C16 C17 DOUB Y N 19 
A1L1B C16 C09 SING Y N 20 
A1L1B C17 C06 SING Y N 21 
A1L1B C12 C11 DOUB Y N 22 
A1L1B C12 C13 SING Y N 23 
A1L1B C11 C10 SING Y N 24 
A1L1B C13 C14 DOUB Y N 25 
A1L1B C21 C22 SING Y N 26 
A1L1B C19 C24 DOUB Y N 27 
A1L1B C10 C09 SING N N 28 
A1L1B C10 C15 DOUB Y N 29 
A1L1B C14 C15 SING Y N 30 
A1L1B C09 N08 DOUB Y N 31 
A1L1B N05 C06 SING N N 32 
A1L1B N05 C04 SING N N 33 
A1L1B C06 C07 DOUB Y N 34 
A1L1B N08 C07 SING Y N 35 
A1L1B C22 N23 DOUB Y N 36 
A1L1B O38 C04 DOUB N N 37 
A1L1B C04 C02 SING N N 38 
A1L1B C24 N23 SING Y N 39 
A1L1B C01 C02 SING N N 40 
A1L1B C02 O03 SING N N 41 
A1L1B C13 H1  SING N N 42 
A1L1B C15 H2  SING N N 43 
A1L1B C17 H3  SING N N 44 
A1L1B C20 H4  SING N N 45 
A1L1B C21 H5  SING N N 46 
A1L1B C22 H6  SING N N 47 
A1L1B C24 H7  SING N N 48 
A1L1B C28 H8  SING N N 49 
A1L1B C01 H9  SING N N 50 
A1L1B C01 H10 SING N N 51 
A1L1B C01 H11 SING N N 52 
A1L1B C02 H12 SING N N 53 
A1L1B C07 H13 SING N N 54 
A1L1B C11 H14 SING N N 55 
A1L1B C12 H15 SING N N 56 
A1L1B C14 H16 SING N N 57 
A1L1B C16 H17 SING N N 58 
A1L1B C25 H18 SING N N 59 
A1L1B C25 H19 SING N N 60 
A1L1B C25 H20 SING N N 61 
A1L1B C29 H21 SING N N 62 
A1L1B C29 H22 SING N N 63 
A1L1B C29 H23 SING N N 64 
A1L1B C31 H24 SING N N 65 
A1L1B C32 H25 SING N N 66 
A1L1B C35 H26 SING N N 67 
A1L1B C36 H27 SING N N 68 
A1L1B N27 H28 SING N N 69 
A1L1B O03 H29 SING N N 70 
# 
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 
A1L1B InChI            InChI                1.06  "InChI=1S/C30H29FN4O3/c1-20(22-11-13-25(31)14-12-22)34-29(38)30(3,24-10-7-17-32-18-24)35(28(37)21(2)36)26-15-16-27(33-19-26)23-8-5-4-6-9-23/h4-21,36H,1-3H3,(H,34,38)/t20-,21+,30+/m0/s1" 
A1L1B InChIKey         InChI                1.06  GMJWOUHXKFRKLP-KSWJDTNCSA-N                                                                                                                                                               
A1L1B SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C@@](C)(C(=O)N[C@@H](C)c3ccc(F)cc3)c4cccnc4"                                                                                                        
A1L1B SMILES           CACTVS               3.385 "C[CH](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C](C)(C(=O)N[CH](C)c3ccc(F)cc3)c4cccnc4"                                                                                                              
A1L1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccc(cc1)F)NC(=O)[C@@](C)(c2cccnc2)N(c3ccc(nc3)c4ccccc4)C(=O)[C@@H](C)O"                                                                                                        
A1L1B SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cc1)F)NC(=O)C(C)(c2cccnc2)N(c3ccc(nc3)c4ccccc4)C(=O)C(C)O"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L1B 
_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        "(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1B "Create component" 2024-04-26 PDBJ 
A1L1B "Modify PCM"       2024-09-27 PDBE 
A1L1B "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L1B 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
