data_A1ALU
# 
_chem_comp.id                                    A1ALU 
_chem_comp.name                                  "3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 F N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        496.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALU 
_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        9BBY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1ALU C10  C1  C 0 1 Y N N N N N 12.208 -15.009 23.139 -3.603  -0.102 0.968  C10  A1ALU 1  
A1ALU C13  C2  C 0 1 N N N N N N 10.572 -18.155 21.723 -0.489  1.114  -0.733 C13  A1ALU 2  
A1ALU C15  C3  C 0 1 N N S N N N 11.080 -20.673 21.849 1.830   1.272  -0.001 C15  A1ALU 3  
A1ALU C17  C4  C 0 1 N N N N N N 13.317 -21.310 22.904 3.551   3.072  -0.198 C17  A1ALU 4  
A1ALU C20  C5  C 0 1 N N N N N N 9.610  -21.087 21.637 2.680   0.458  0.940  C20  A1ALU 5  
A1ALU C22  C6  C 0 1 N N S N N N 7.778  -21.805 19.974 4.811   -0.542 1.568  C22  A1ALU 6  
A1ALU C24  C7  C 0 1 N N S N N N 7.083  -19.476 19.277 5.707   -1.784 -0.406 C24  A1ALU 7  
A1ALU C28  C8  C 0 1 N N N N N N 6.011  -19.345 20.347 5.061   -3.121 0.024  C28  A1ALU 8  
A1ALU C01  C9  C 0 1 N N N N N N 12.280 -8.644  26.579 -10.792 -1.276 -0.256 C01  A1ALU 9  
A1ALU C03  C10 C 0 1 Y N N N N N 11.625 -10.091 24.808 -8.593  -1.070 0.624  C03  A1ALU 10 
A1ALU C04  C11 C 0 1 Y N N N N N 12.396 -11.118 25.348 -8.203  -0.598 -0.623 C04  A1ALU 11 
A1ALU C05  C12 C 0 1 Y N N N N N 12.241 -12.437 24.886 -6.890  -0.245 -0.848 C05  A1ALU 12 
A1ALU C06  C13 C 0 1 Y N N N N N 11.306 -12.715 23.883 -5.952  -0.362 0.178  C06  A1ALU 13 
A1ALU C07  C14 C 0 1 Y N N N N N 10.545 -11.685 23.340 -6.347  -0.836 1.429  C07  A1ALU 14 
A1ALU C08  C15 C 0 1 Y N N N N N 10.697 -10.372 23.801 -7.663  -1.182 1.649  C08  A1ALU 15 
A1ALU C09  C16 C 0 1 Y N N N N N 11.107 -14.173 23.324 -4.539  0.016  -0.060 C09  A1ALU 16 
A1ALU C11  C17 C 0 1 Y N N N N N 12.026 -16.305 22.624 -2.291  0.253  0.752  C11  A1ALU 17 
A1ALU C12  C18 C 0 1 Y N N N N N 10.749 -16.750 22.295 -1.895  0.733  -0.500 C12  A1ALU 18 
A1ALU C16  C19 C 0 1 N N N N N N 11.789 -21.654 22.785 2.111   2.760  0.216  C16  A1ALU 19 
A1ALU C18  C20 C 0 1 N N N N N N 14.066 -21.681 21.600 3.701   2.879  -1.708 C18  A1ALU 20 
A1ALU C19  C21 C 0 1 N N N N N N 13.950 -22.022 24.103 3.884   4.521  0.167  C19  A1ALU 21 
A1ALU C23  C22 C 0 1 N N N N N N 7.218  -20.889 18.859 6.082   -0.951 0.821  C23  A1ALU 22 
A1ALU C25  C23 C 0 1 N N N N N N 6.554  -18.607 18.047 6.949   -2.199 -1.164 C25  A1ALU 23 
A1ALU C27  C24 C 0 1 N N N N N N 5.296  -18.214 20.041 5.613   -4.095 -1.040 C27  A1ALU 24 
A1ALU C30  C25 C 0 1 N N N N N N 7.795  -23.233 19.482 5.184   0.193  2.830  C30  A1ALU 25 
A1ALU C34  C26 C 0 1 Y N N N N N 9.639  -15.902 22.470 -2.834  0.852  -1.532 C34  A1ALU 26 
A1ALU C35  C27 C 0 1 Y N N N N N 9.820  -14.621 22.980 -4.147  0.490  -1.312 C35  A1ALU 27 
A1ALU F36  F1  F 0 1 N N N N N N 8.372  -16.342 22.142 -2.454  1.316  -2.742 F36  A1ALU 28 
A1ALU N14  N1  N 0 1 N N N N N N 11.217 -19.328 22.395 0.414   1.000  0.261  N14  A1ALU 29 
A1ALU N21  N2  N 0 1 N N N N N N 9.160  -21.400 20.273 4.003   0.332  0.715  N21  A1ALU 30 
A1ALU N26  N3  N 0 1 N N N N N N 5.514  -17.887 18.507 6.872   -3.498 -1.501 N26  A1ALU 31 
A1ALU N31  N4  N 0 1 N N N N N N 6.966  -24.084 19.899 4.791   1.397  3.008  N31  A1ALU 32 
A1ALU O02  O1  O 0 1 N N N N N N 11.774 -8.747  25.269 -9.888  -1.417 0.842  O02  A1ALU 33 
A1ALU O29  O2  O 0 1 N N N N N N 6.994  -18.606 16.946 7.879   -1.467 -1.428 O29  A1ALU 34 
A1ALU O32  O3  O 0 1 N N N N N N 8.863  -21.151 22.554 2.174   -0.085 1.899  O32  A1ALU 35 
A1ALU O33  O4  O 0 1 N N N N N N 9.935  -18.306 20.724 -0.145  1.532  -1.822 O33  A1ALU 36 
A1ALU H101 H1  H 0 0 N N N N N N 13.199 -14.662 23.391 -3.909  -0.469 1.937  H101 A1ALU 37 
A1ALU H151 H2  H 0 0 N N N N N N 11.584 -20.713 20.872 2.067   1.003  -1.030 H151 A1ALU 38 
A1ALU H171 H3  H 0 0 N N N N N N 13.409 -20.224 23.056 4.233   2.401  0.324  H171 A1ALU 39 
A1ALU H221 H4  H 0 0 N N N N N N 7.147  -21.722 20.871 4.237   -1.433 1.823  H221 A1ALU 40 
A1ALU H241 H5  H 0 0 N N N N N N 8.041  -19.070 19.633 5.032   -1.224 -1.054 H241 A1ALU 41 
A1ALU H281 H6  H 0 0 N N N N N N 6.474  -19.246 21.340 5.388   -3.409 1.023  H281 A1ALU 42 
A1ALU H282 H7  H 0 0 N N N N N N 5.353  -20.226 20.336 3.973   -3.062 -0.027 H282 A1ALU 43 
A1ALU H011 H8  H 0 0 N N N N N N 12.365 -7.583  26.858 -10.817 -0.234 -0.574 H011 A1ALU 44 
A1ALU H013 H9  H 0 0 N N N N N N 11.598 -9.153  27.276 -10.457 -1.900 -1.084 H013 A1ALU 45 
A1ALU H012 H10 H 0 0 N N N N N N 13.273 -9.116  26.627 -11.790 -1.586 0.053  H012 A1ALU 46 
A1ALU H041 H11 H 0 0 N N N N N N 13.115 -10.900 26.124 -8.930  -0.507 -1.417 H041 A1ALU 47 
A1ALU H051 H12 H 0 0 N N N N N N 12.841 -13.232 25.304 -6.587  0.122  -1.817 H051 A1ALU 48 
A1ALU H071 H13 H 0 0 N N N N N N 9.832  -11.900 22.558 -5.623  -0.929 2.225  H071 A1ALU 49 
A1ALU H081 H14 H 0 0 N N N N N N 10.099 -9.578  23.380 -7.971  -1.545 2.619  H081 A1ALU 50 
A1ALU H111 H15 H 0 0 N N N N N N 12.877 -16.955 22.484 -1.568  0.161  1.548  H111 A1ALU 51 
A1ALU H162 H16 H 0 0 N N N N N N 11.679 -22.674 22.388 1.423   3.352  -0.388 H162 A1ALU 52 
A1ALU H161 H17 H 0 0 N N N N N N 11.328 -21.597 23.782 1.974   3.006  1.269  H161 A1ALU 53 
A1ALU H183 H18 H 0 0 N N N N N N 15.132 -21.432 21.705 4.743   3.029  -1.992 H183 A1ALU 54 
A1ALU H182 H19 H 0 0 N N N N N N 13.958 -22.759 21.410 3.393   1.869  -1.977 H182 A1ALU 55 
A1ALU H181 H20 H 0 0 N N N N N N 13.639 -21.116 20.759 3.074   3.601  -2.231 H181 A1ALU 56 
A1ALU H193 H21 H 0 0 N N N N N N 15.018 -21.764 24.162 3.777   4.658  1.243  H193 A1ALU 57 
A1ALU H191 H22 H 0 0 N N N N N N 13.444 -21.704 25.027 4.909   4.743  -0.128 H191 A1ALU 58 
A1ALU H192 H23 H 0 0 N N N N N N 13.842 -23.110 23.982 3.202   5.192  -0.355 H192 A1ALU 59 
A1ALU H231 H24 H 0 0 N N N N N N 6.226  -21.263 18.565 6.620   -0.058 0.504  H231 A1ALU 60 
A1ALU H232 H25 H 0 0 N N N N N N 7.898  -20.934 17.995 6.718   -1.542 1.481  H232 A1ALU 61 
A1ALU H272 H26 H 0 0 N N N N N N 5.650  -17.373 20.655 5.799   -5.073 -0.596 H272 A1ALU 62 
A1ALU H271 H27 H 0 0 N N N N N N 4.227  -18.386 20.236 4.911   -4.184 -1.870 H271 A1ALU 63 
A1ALU H301 H28 H 0 0 N N N N N N 8.536  -23.531 18.755 5.784   -0.297 3.583  H301 A1ALU 64 
A1ALU H351 H29 H 0 0 N N N N N N 8.969  -13.969 23.112 -4.872  0.581  -2.106 H351 A1ALU 65 
A1ALU H141 H30 H 0 0 N N N N N N 11.749 -19.187 23.230 0.127   0.737  1.149  H141 A1ALU 66 
A1ALU H211 H31 H 0 0 N N N N N N 9.817  -21.335 19.522 4.420   0.820  -0.013 H211 A1ALU 67 
A1ALU H261 H32 H 0 0 N N N N N N 4.967  -17.248 17.967 7.560   -3.979 -1.987 H261 A1ALU 68 
A1ALU H311 H33 H 0 0 N N N N N N 7.107  -24.981 19.480 5.031   1.871  3.820  H311 A1ALU 69 
# 
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 
A1ALU O02 C01  SING N N 1  
A1ALU C03 O02  SING N N 2  
A1ALU C04 C03  DOUB Y N 3  
A1ALU C05 C04  SING Y N 4  
A1ALU C06 C05  DOUB Y N 5  
A1ALU C08 C07  DOUB Y N 6  
A1ALU C07 C06  SING Y N 7  
A1ALU C09 C06  SING N N 8  
A1ALU C10 C09  DOUB Y N 9  
A1ALU C11 C10  SING Y N 10 
A1ALU C12 C11  DOUB Y N 11 
A1ALU C15 N14  SING N N 12 
A1ALU C17 C16  SING N N 13 
A1ALU C18 C17  SING N N 14 
A1ALU C19 C17  SING N N 15 
A1ALU C16 C15  SING N N 16 
A1ALU C20 C15  SING N N 17 
A1ALU C22 N21  SING N N 18 
A1ALU C24 C23  SING N N 19 
A1ALU C25 C24  SING N N 20 
A1ALU C27 N26  SING N N 21 
A1ALU C28 C27  SING N N 22 
A1ALU N26 C25  SING N N 23 
A1ALU O29 C25  DOUB N N 24 
A1ALU C23 C22  SING N N 25 
A1ALU C30 C22  SING N N 26 
A1ALU N31 C30  DOUB N N 27 
A1ALU N21 C20  SING N N 28 
A1ALU O32 C20  DOUB N N 29 
A1ALU N14 C13  SING N N 30 
A1ALU O33 C13  DOUB N N 31 
A1ALU C13 C12  SING N N 32 
A1ALU C34 C12  SING Y N 33 
A1ALU C35 C34  DOUB Y N 34 
A1ALU F36 C34  SING N N 35 
A1ALU C03 C08  SING Y N 36 
A1ALU C09 C35  SING Y N 37 
A1ALU C24 C28  SING N N 38 
A1ALU C10 H101 SING N N 39 
A1ALU C15 H151 SING N N 40 
A1ALU C17 H171 SING N N 41 
A1ALU C22 H221 SING N N 42 
A1ALU C24 H241 SING N N 43 
A1ALU C28 H281 SING N N 44 
A1ALU C28 H282 SING N N 45 
A1ALU C01 H011 SING N N 46 
A1ALU C01 H013 SING N N 47 
A1ALU C01 H012 SING N N 48 
A1ALU C04 H041 SING N N 49 
A1ALU C05 H051 SING N N 50 
A1ALU C07 H071 SING N N 51 
A1ALU C08 H081 SING N N 52 
A1ALU C11 H111 SING N N 53 
A1ALU C16 H162 SING N N 54 
A1ALU C16 H161 SING N N 55 
A1ALU C18 H183 SING N N 56 
A1ALU C18 H182 SING N N 57 
A1ALU C18 H181 SING N N 58 
A1ALU C19 H193 SING N N 59 
A1ALU C19 H191 SING N N 60 
A1ALU C19 H192 SING N N 61 
A1ALU C23 H231 SING N N 62 
A1ALU C23 H232 SING N N 63 
A1ALU C27 H272 SING N N 64 
A1ALU C27 H271 SING N N 65 
A1ALU C30 H301 SING N N 66 
A1ALU C35 H351 SING N N 67 
A1ALU N14 H141 SING N N 68 
A1ALU N21 H211 SING N N 69 
A1ALU N26 H261 SING N N 70 
A1ALU N31 H311 SING N N 71 
# 
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 
A1ALU SMILES           ACDLabs              12.01 "COc1ccc(cc1)c1ccc(c(F)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                 
A1ALU InChI            InChI                1.06  "InChI=1S/C27H33FN4O4/c1-16(2)12-24(27(35)31-20(15-29)13-19-10-11-30-25(19)33)32-26(34)22-9-6-18(14-23(22)28)17-4-7-21(36-3)8-5-17/h4-9,14-16,19-20,24,29H,10-13H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b29-15+/t19-,20?,24-/m0/s1" 
A1ALU InChIKey         InChI                1.06  JKNDLEGHLIIJFI-OUHLHITGSA-N                                                                                                                                                                                                      
A1ALU SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2ccc(c(F)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                                  
A1ALU SMILES           CACTVS               3.385 "COc1ccc(cc1)c2ccc(c(F)c2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                                        
A1ALU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc(cc3)OC"                                                                                                                                                    
A1ALU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc(cc3)OC"                                                                                                                                                                   
# 
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 
A1ALU "SYSTEMATIC NAME" ACDLabs              12.01 "3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide"                                
A1ALU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-fluoranyl-4-(4-methoxyphenyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ALU "Create component" 2024-04-10 RCSB 
A1ALU "Modify PCM"       2024-09-27 PDBE 
A1ALU "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALU 
_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               C30 
_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      ? 
# 
