data_A1ALW
# 
_chem_comp.id                                    A1ALW 
_chem_comp.name                                  "N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_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                        471.568 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALW 
_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        9BBP 
_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 
A1ALW C13  C1  C 0 1 N N S N N N -18.801 16.537 -26.338 -1.523 -1.169 -0.002 C13  A1ALW 1  
A1ALW C15  C2  C 0 1 N N N N N N -19.659 14.249 -27.029 -0.851 -3.554 -0.325 C15  A1ALW 2  
A1ALW C17  C3  C 0 1 N N N N N N -18.244 13.723 -27.056 -1.408 -3.586 -1.749 C17  A1ALW 3  
A1ALW C20  C4  C 0 1 Y N N N N N -19.565 16.732 -22.490 2.192  -0.614 -0.575 C20  A1ALW 4  
A1ALW C21  C5  C 0 1 Y N N N N N -19.697 17.762 -21.530 3.153  -0.937 -1.537 C21  A1ALW 5  
A1ALW C22  C6  C 0 1 Y N N N N N -20.282 17.439 -20.308 4.458  -0.535 -1.367 C22  A1ALW 6  
A1ALW C24  C7  C 0 1 Y N N N N N -21.337 15.792 -18.645 6.229  0.626  -0.052 C24  A1ALW 7  
A1ALW C02  C8  C 0 1 N N R N N N -16.241 20.966 -24.362 -7.116 1.220  -1.414 C02  A1ALW 8  
A1ALW C04  C9  C 0 1 N N N N N N -18.160 22.320 -23.882 -5.989 3.304  -1.785 C04  A1ALW 9  
A1ALW C05  C10 C 0 1 N N N N N N -18.271 21.662 -25.352 -5.492 2.728  -0.435 C05  A1ALW 10 
A1ALW C06  C11 C 0 1 N N S N N N -17.047 20.679 -25.445 -5.800 1.217  -0.607 C06  A1ALW 11 
A1ALW C07  C12 C 0 1 N N N N N N -16.421 20.650 -26.954 -6.003 0.548  0.754  C07  A1ALW 12 
A1ALW C08  C13 C 0 1 N N R N N N -17.404 19.894 -27.899 -4.659 0.451  1.479  C08  A1ALW 13 
A1ALW C09  C14 C 0 1 N N N N N N -16.913 19.873 -29.359 -4.879 -0.097 2.891  C09  A1ALW 14 
A1ALW C12  C15 C 0 1 N N N N N N -18.726 18.020 -26.730 -2.438 -0.244 0.758  C12  A1ALW 15 
A1ALW C14  C16 C 0 1 N N N N N N -19.633 15.743 -27.371 -1.685 -2.596 0.528  C14  A1ALW 16 
A1ALW C16  C17 C 0 1 N N N N N N -20.520 13.472 -28.050 -0.913 -4.959 0.279  C16  A1ALW 17 
A1ALW C19  C18 C 0 1 N N N N N N -18.899 16.981 -23.865 0.792  -1.049 -0.753 C19  A1ALW 18 
A1ALW C23  C19 C 0 1 Y N N N N N -20.725 16.132 -20.031 4.823  0.194  -0.234 C23  A1ALW 19 
A1ALW C25  C20 C 0 1 Y N N N N N -20.963 16.576 -17.570 7.195  0.310  -1.005 C25  A1ALW 20 
A1ALW C27  C21 C 0 1 Y N N N N N -22.240 15.332 -16.147 8.831  1.394  0.206  C27  A1ALW 21 
A1ALW C29  C22 C 0 1 Y N N N N N -22.638 14.457 -17.160 7.928  1.747  1.198  C29  A1ALW 22 
A1ALW C30  C23 C 0 1 Y N N N N N -22.177 14.677 -18.462 6.606  1.363  1.076  C30  A1ALW 23 
A1ALW C31  C24 C 0 1 Y N N N N N -20.571 15.114 -20.968 3.864  0.517  0.727  C31  A1ALW 24 
A1ALW C32  C25 C 0 1 Y N N N N N -19.988 15.440 -22.214 2.558  0.117  0.559  C32  A1ALW 25 
A1ALW F28  F1  F 0 1 N N N N N N -22.672 15.121 -14.875 10.124 1.767  0.320  F28  A1ALW 26 
A1ALW N03  N1  N 0 1 N N N N N N -16.864 22.305 -23.616 -7.199 2.519  -2.107 N03  A1ALW 27 
A1ALW N10  N2  N 0 1 N N N N N N -17.618 20.868 -30.175 -3.580 -0.304 3.545  N10  A1ALW 28 
A1ALW N11  N3  N 0 1 N N N N N N -17.529 18.490 -27.489 -3.770 -0.449 0.740  N11  A1ALW 29 
A1ALW N18  N4  N 0 1 N N N N N N -19.449 16.333 -25.063 -0.134 -0.737 0.175  N18  A1ALW 30 
A1ALW N26  N5  N 0 1 Y N N N N N -21.435 16.357 -16.345 8.445  0.697  -0.848 N26  A1ALW 31 
A1ALW O01  O1  O 0 1 N N N N N N -14.910 21.179 -24.537 -8.229 1.068  -0.530 O01  A1ALW 32 
A1ALW O33  O2  O 0 1 N N N N N N -17.926 17.653 -23.990 0.475  -1.689 -1.737 O33  A1ALW 33 
A1ALW O34  O3  O 0 1 N N N N N N -19.581 18.784 -26.427 -1.975 0.685  1.386  O34  A1ALW 34 
A1ALW H131 H1  H 0 0 N N N N N N -17.782 16.124 -26.314 -1.779 -1.144 -1.061 H131 A1ALW 35 
A1ALW H151 H2  H 0 0 N N N N N N -20.083 14.114 -26.023 0.185  -3.214 -0.347 H151 A1ALW 36 
A1ALW H173 H3  H 0 0 N N N N N N -18.246 12.650 -26.812 -1.364 -2.585 -2.179 H173 A1ALW 37 
A1ALW H172 H4  H 0 0 N N N N N N -17.817 13.870 -28.059 -0.814 -4.269 -2.357 H172 A1ALW 38 
A1ALW H171 H5  H 0 0 N N N N N N -17.637 14.266 -26.316 -2.443 -3.927 -1.727 H171 A1ALW 39 
A1ALW H211 H6  H 0 0 N N N N N N -19.356 18.765 -21.737 2.871  -1.502 -2.413 H211 A1ALW 40 
A1ALW H221 H7  H 0 0 N N N N N N -20.398 18.207 -19.558 5.201  -0.785 -2.110 H221 A1ALW 41 
A1ALW H021 H8  H 0 0 N N N N N N -16.363 20.155 -23.629 -7.105 0.410  -2.143 H021 A1ALW 42 
A1ALW H041 H9  H 0 0 N N N N N N -18.545 23.350 -23.886 -6.238 4.359  -1.678 H041 A1ALW 43 
A1ALW H042 H10 H 0 0 N N N N N N -18.716 21.723 -23.144 -5.232 3.168  -2.557 H042 A1ALW 44 
A1ALW H052 H11 H 0 0 N N N N N N -19.218 21.113 -25.460 -4.422 2.896  -0.309 H052 A1ALW 45 
A1ALW H051 H12 H 0 0 N N N N N N -18.205 22.437 -26.130 -6.052 3.149  0.399  H051 A1ALW 46 
A1ALW H061 H13 H 0 0 N N N N N N -17.466 19.673 -25.293 -5.006 0.722  -1.166 H061 A1ALW 47 
A1ALW H071 H14 H 0 0 N N N N N N -16.282 21.680 -27.315 -6.695 1.142  1.351  H071 A1ALW 48 
A1ALW H072 H15 H 0 0 N N N N N N -15.451 20.132 -26.941 -6.411 -0.452 0.611  H072 A1ALW 49 
A1ALW H081 H16 H 0 0 N N N N N N -18.386 20.388 -27.858 -4.206 1.440  1.540  H081 A1ALW 50 
A1ALW H092 H17 H 0 0 N N N N N N -15.835 20.093 -29.377 -5.468 0.616  3.469  H092 A1ALW 51 
A1ALW H091 H18 H 0 0 N N N N N N -17.090 18.873 -29.782 -5.412 -1.046 2.833  H091 A1ALW 52 
A1ALW H141 H19 H 0 0 N N N N N N -20.663 16.128 -27.375 -1.344 -2.640 1.562  H141 A1ALW 53 
A1ALW H142 H20 H 0 0 N N N N N N -19.188 15.875 -28.368 -2.734 -2.885 0.478  H142 A1ALW 54 
A1ALW H162 H21 H 0 0 N N N N N N -20.526 12.404 -27.788 -0.319 -5.642 -0.329 H162 A1ALW 55 
A1ALW H163 H22 H 0 0 N N N N N N -21.549 13.860 -28.032 -0.516 -4.936 1.294  H163 A1ALW 56 
A1ALW H161 H23 H 0 0 N N N N N N -20.098 13.600 -29.058 -1.948 -5.299 0.301  H161 A1ALW 57 
A1ALW H251 H24 H 0 0 N N N N N N -20.269 17.388 -17.728 6.917  -0.258 -1.880 H251 A1ALW 58 
A1ALW H291 H25 H 0 0 N N N N N N -23.291 13.625 -16.942 8.254  2.316  2.056  H291 A1ALW 59 
A1ALW H301 H26 H 0 0 N N N N N N -22.450 14.028 -19.281 5.881  1.624  1.834  H301 A1ALW 60 
A1ALW H311 H27 H 0 0 N N N N N N -20.888 14.105 -20.749 4.147  1.082  1.603  H311 A1ALW 61 
A1ALW H321 H28 H 0 0 N N N N N N -19.870 14.671 -22.963 1.816  0.367  1.303  H321 A1ALW 62 
A1ALW H1   H29 H 0 1 N N N N N N -16.715 22.250 -22.629 -7.293 2.391  -3.104 H1   A1ALW 63 
A1ALW H102 H31 H 0 0 N N N N N N -17.278 20.830 -31.115 -3.040 0.549  3.553  H102 A1ALW 64 
A1ALW H2   H32 H 0 1 N N N N N N -18.598 20.671 -30.167 -3.699 -0.665 4.479  H2   A1ALW 65 
A1ALW H111 H34 H 0 0 N N N N N N -16.804 17.841 -27.721 -4.139 -1.192 0.238  H111 A1ALW 66 
A1ALW H181 H35 H 0 0 N N N N N N -20.264 15.757 -24.997 0.119  -0.227 0.960  H181 A1ALW 67 
A1ALW H011 H36 H 0 0 N N N N N N -14.505 21.362 -23.697 -9.087 1.063  -0.976 H011 A1ALW 68 
# 
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 
A1ALW C02 C06  SING N N 1  
A1ALW C02 N03  SING N N 2  
A1ALW C02 O01  SING N N 3  
A1ALW C04 C05  SING N N 4  
A1ALW C04 N03  SING N N 5  
A1ALW C05 C06  SING N N 6  
A1ALW C06 C07  SING N N 7  
A1ALW C07 C08  SING N N 8  
A1ALW C08 C09  SING N N 9  
A1ALW C08 N11  SING N N 10 
A1ALW C09 N10  SING N N 11 
A1ALW C12 C13  SING N N 12 
A1ALW C12 N11  SING N N 13 
A1ALW C12 O34  DOUB N N 14 
A1ALW C13 C14  SING N N 15 
A1ALW C13 N18  SING N N 16 
A1ALW C14 C15  SING N N 17 
A1ALW C15 C16  SING N N 18 
A1ALW C15 C17  SING N N 19 
A1ALW C19 C20  SING N N 20 
A1ALW C19 N18  SING N N 21 
A1ALW C19 O33  DOUB N N 22 
A1ALW C20 C21  DOUB Y N 23 
A1ALW C20 C32  SING Y N 24 
A1ALW C21 C22  SING Y N 25 
A1ALW C22 C23  DOUB Y N 26 
A1ALW C23 C24  SING N N 27 
A1ALW C23 C31  SING Y N 28 
A1ALW C24 C25  DOUB Y N 29 
A1ALW C24 C30  SING Y N 30 
A1ALW C25 N26  SING Y N 31 
A1ALW C27 C29  SING Y N 32 
A1ALW C27 F28  SING N N 33 
A1ALW C27 N26  DOUB Y N 34 
A1ALW C29 C30  DOUB Y N 35 
A1ALW C31 C32  DOUB Y N 36 
A1ALW C13 H131 SING N N 37 
A1ALW C15 H151 SING N N 38 
A1ALW C17 H173 SING N N 39 
A1ALW C17 H172 SING N N 40 
A1ALW C17 H171 SING N N 41 
A1ALW C21 H211 SING N N 42 
A1ALW C22 H221 SING N N 43 
A1ALW C02 H021 SING N N 44 
A1ALW C04 H041 SING N N 45 
A1ALW C04 H042 SING N N 46 
A1ALW C05 H052 SING N N 47 
A1ALW C05 H051 SING N N 48 
A1ALW C06 H061 SING N N 49 
A1ALW C07 H071 SING N N 50 
A1ALW C07 H072 SING N N 51 
A1ALW C08 H081 SING N N 52 
A1ALW C09 H092 SING N N 53 
A1ALW C09 H091 SING N N 54 
A1ALW C14 H141 SING N N 55 
A1ALW C14 H142 SING N N 56 
A1ALW C16 H162 SING N N 57 
A1ALW C16 H163 SING N N 58 
A1ALW C16 H161 SING N N 59 
A1ALW C25 H251 SING N N 60 
A1ALW C29 H291 SING N N 61 
A1ALW C30 H301 SING N N 62 
A1ALW C31 H311 SING N N 63 
A1ALW C32 H321 SING N N 64 
A1ALW N03 H1   SING N N 65 
A1ALW N10 H102 SING N N 66 
A1ALW N10 H2   SING N N 67 
A1ALW N11 H111 SING N N 68 
A1ALW N18 H181 SING N N 69 
A1ALW O01 H011 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 
A1ALW SMILES           ACDLabs              12.01 "OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(F)nc1)CN"                                                                                                                                                            
A1ALW InChI            InChI                1.06  "InChI=1S/C25H34FN5O3/c1-15(2)11-21(25(34)30-20(13-27)12-18-9-10-28-23(18)32)31-24(33)17-5-3-16(4-6-17)19-7-8-22(26)29-14-19/h3-8,14-15,18,20-21,23,28,32H,9-13,27H2,1-2H3,(H,30,34)(H,31,33)/t18-,20+,21-,23+/m0/s1" 
A1ALW InChIKey         InChI                1.06  AGFPLVUVLJRIIL-DEXHYYOUSA-N                                                                                                                                                                                           
A1ALW SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[C@@H](CN)C[C@@H]3CCN[C@@H]3O"                                                                                                                                         
A1ALW SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[CH](CN)C[CH]3CCN[CH]3O"                                                                                                                                                
A1ALW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F"                                                                                                                                        
A1ALW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F"                                                                                                                                                            
# 
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 
A1ALW "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide"                                                       
A1ALW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanyl-3-[(2~{R},3~{S})-2-oxidanylpyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(6-fluoranylpyridin-3-yl)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 
A1ALW "Create component" 2024-04-10 RCSB 
A1ALW "Modify PCM"       2024-09-27 PDBE 
A1ALW "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALW 
_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               C09 
_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      ? 
# 
