data_A1EPZ
# 
_chem_comp.id                                    A1EPZ 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H33 F3 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-29 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        478.506 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPZ 
_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        9UOP 
_chem_comp.pdbx_subcomponent_list                "TFA TBG LEU ELL" 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EPZ C20 C10 C 0 1 N N N N N N 18.134 15.462 10.811 5.174  -0.269 -0.284 C1   TFA 1  
A1EPZ C21 C11 C 0 1 N N N N N N 19.119 15.526 9.643  6.379  0.146  0.521  C2   TFA 2  
A1EPZ O5  O5  O 0 1 N N N N N N 17.220 14.664 10.754 5.308  -0.633 -1.433 O    TFA 3  
A1EPZ F1  F1  F 0 1 N N N N N N 20.302 15.116 10.027 7.528  0.033  -0.269 F1   TFA 4  
A1EPZ F2  F2  F 0 1 N N N N N N 19.304 16.756 9.185  6.227  1.473  0.937  F2   TFA 5  
A1EPZ F3  F3  F 0 1 N N N N N N 18.726 14.769 8.631  6.499  -0.683 1.641  F3   TFA 6  
A1EPZ N4  N4  N 0 1 N N N N N N 18.390 16.290 11.811 3.948  -0.241 0.275  N    TBG 7  
A1EPZ C15 C8  C 0 1 N N S N N N 17.483 16.351 12.945 2.776  -0.644 -0.507 CA   TBG 8  
A1EPZ C16 C16 C 0 1 N N N N N N 18.160 15.845 14.250 2.614  -2.164 -0.435 CB   TBG 9  
A1EPZ C17 C9  C 0 1 N N N N N N 18.447 14.345 14.128 1.447  -2.594 -1.327 CG1  TBG 10 
A1EPZ C18 C17 C 0 1 N N N N N N 17.268 16.092 15.473 3.900  -2.838 -0.917 CG2  TBG 11 
A1EPZ C19 C18 C 0 1 N N N N N N 19.488 16.598 14.414 2.331  -2.579 1.010  CG3  TBG 12 
A1EPZ C14 C15 C 0 1 N N N N N N 16.974 17.782 13.075 1.545  0.020  0.054  C    TBG 13 
A1EPZ O4  O4  O 0 1 N N N N N N 17.776 18.715 13.159 1.533  0.400  1.206  O    TBG 14 
A1EPZ N3  N2  N 0 1 N N N N N N 15.646 17.957 13.040 0.458  0.192  -0.725 N    LEU 15 
A1EPZ C9  C21 C 0 1 N N S N N N 15.038 19.253 13.281 -0.766 0.763  -0.158 CA   LEU 16 
A1EPZ C8  C5  C 0 1 N N N N N N 15.211 19.662 14.745 -1.954 0.307  -0.965 C    LEU 17 
A1EPZ O3  O3  O 0 1 N N N N N N 14.975 18.863 15.656 -1.793 -0.423 -1.921 O    LEU 18 
A1EPZ C10 C6  C 0 1 N N N N N N 13.549 19.199 12.923 -0.680 2.290  -0.193 CB   LEU 19 
A1EPZ C11 C13 C 0 1 N N N N N N 13.267 19.001 11.440 0.449  2.759  0.726  CG   LEU 20 
A1EPZ C13 C7  C 0 1 N N N N N N 11.782 18.730 11.198 0.616  4.274  0.596  CD1  LEU 21 
A1EPZ C12 C14 C 0 1 N N N N N N 13.706 20.202 10.622 0.106  2.407  2.175  CD2  LEU 22 
A1EPZ O1  O1  O 0 1 N N N N N N 20.256 22.043 15.504 -7.180 0.606  1.900  OAD  ELL 23 
A1EPZ C4  C1  C 0 1 N N N N N N 19.814 21.087 16.174 -6.714 -0.451 1.531  CD2  ELL 24 
A1EPZ N1  N1  N 0 1 N N N N N N 20.523 20.289 16.974 -7.191 -1.662 1.867  NAH  ELL 25 
A1EPZ C1  C12 C 0 1 N N N N N N 19.747 19.200 17.549 -6.394 -2.736 1.262  CAE  ELL 26 
A1EPZ C2  C19 C 0 1 N N N N N N 18.308 19.705 17.428 -5.585 -2.062 0.131  CD1  ELL 27 
A1EPZ C3  C20 C 0 1 N N S N N N 18.361 20.625 16.207 -5.514 -0.599 0.622  CG   ELL 28 
A1EPZ C5  C2  C 0 1 N N N N N N 17.415 21.821 16.303 -5.615 0.369  -0.559 CB   ELL 29 
A1EPZ C6  C3  C 0 1 N N S N N N 15.931 21.454 16.293 -4.349 0.267  -1.412 CA   ELL 30 
A1EPZ N2  N3  N 0 1 N N N N N N 15.605 20.923 14.969 -3.194 0.710  -0.626 N    ELL 31 
A1EPZ C7  C4  C 0 1 N N N N N N 15.092 22.669 16.608 -4.492 1.141  -2.631 C    ELL 32 
A1EPZ O2  O2  O 0 1 N N N N N N 15.067 22.930 18.004 -3.711 2.041  -2.824 O    ELL 33 
A1EPZ H34 H34 H 0 1 N N N N N N 19.204 16.871 11.787 3.841  0.046  1.196  H    TBG 34 
A1EPZ H13 H13 H 0 1 N N N N N N 16.619 15.700 12.745 2.911  -0.342 -1.545 HA   TBG 35 
A1EPZ H14 H14 H 0 1 N N N N N N 18.926 13.987 15.051 1.631  -2.264 -2.349 HG11 TBG 36 
A1EPZ H15 H15 H 0 1 N N N N N N 17.503 13.803 13.971 1.356  -3.680 -1.306 HG12 TBG 37 
A1EPZ H16 H16 H 0 1 N N N N N N 19.118 14.168 13.274 0.524  -2.144 -0.960 HG13 TBG 38 
A1EPZ H23 H23 H 0 1 N N N N N N 17.775 15.724 16.377 4.731  -2.531 -0.282 HG21 TBG 39 
A1EPZ H24 H24 H 0 1 N N N N N N 17.075 17.170 15.574 3.784  -3.920 -0.866 HG22 TBG 40 
A1EPZ H25 H25 H 0 1 N N N N N N 16.314 15.559 15.345 4.101  -2.542 -1.946 HG23 TBG 41 
A1EPZ H26 H26 H 0 1 N N N N N N 19.991 16.260 15.332 1.415  -2.098 1.354  HG31 TBG 42 
A1EPZ H27 H27 H 0 1 N N N N N N 20.134 16.396 13.547 2.215  -3.661 1.061  HG32 TBG 43 
A1EPZ H28 H28 H 0 1 N N N N N N 19.291 17.678 14.481 3.162  -2.272 1.645  HG33 TBG 44 
A1EPZ H2  H2  H 0 1 N N N N N N 15.057 17.173 12.842 0.487  -0.063 -1.660 H2   LEU 45 
A1EPZ H32 H32 H 0 1 N N N N N N 15.522 20.010 12.647 -0.878 0.429  0.874  HA   LEU 46 
A1EPZ H8  H8  H 0 1 N N N N N N 13.084 20.145 13.239 -0.479 2.619  -1.213 HB2  LEU 47 
A1EPZ H9  H9  H 0 1 N N N N N N 13.092 18.364 13.475 -1.625 2.715  0.145  HB3  LEU 48 
A1EPZ H19 H19 H 0 1 N N N N N N 13.835 18.124 11.096 1.378  2.265  0.442  HG   LEU 49 
A1EPZ H10 H10 H 0 1 N N N N N N 11.466 17.859 11.792 -0.313 4.768  0.880  HD11 LEU 50 
A1EPZ H11 H11 H 0 1 N N N N N N 11.195 19.611 11.498 1.420  4.609  1.251  HD12 LEU 51 
A1EPZ H12 H12 H 0 1 N N N N N N 11.616 18.525 10.130 0.860  4.525  -0.437 HD13 LEU 52 
A1EPZ H20 H20 H 0 1 N N N N N N 14.775 20.395 10.798 -0.013 1.327  2.268  HD21 LEU 53 
A1EPZ H21 H21 H 0 1 N N N N N N 13.541 19.998 9.554  0.910  2.741  2.830  HD22 LEU 54 
A1EPZ H22 H22 H 0 1 N N N N N N 13.120 21.083 10.922 -0.823 2.901  2.459  HD23 LEU 55 
A1EPZ H1  H1  H 0 1 N N N N N N 21.496 20.426 17.161 -7.963 -1.808 2.436  H1   ELL 56 
A1EPZ H18 H18 H 0 1 N N N N N N 20.020 19.032 18.601 -5.721 -3.169 2.002  H9   ELL 57 
A1EPZ H17 H17 H 0 1 N N N N N N 19.889 18.269 16.980 -7.048 -3.505 0.851  H3   ELL 58 
A1EPZ H29 H29 H 0 1 N N N N N N 18.008 20.262 18.328 -4.590 -2.498 0.051  H4   ELL 59 
A1EPZ H30 H30 H 0 1 N N N N N N 17.610 18.871 17.263 -6.115 -2.126 -0.819 H5   ELL 60 
A1EPZ H31 H31 H 0 1 N N N N N N 18.135 20.047 15.299 -4.591 -0.427 1.177  H6   ELL 61 
A1EPZ H3  H3  H 0 1 N N N N N N 17.631 22.356 17.239 -6.483 0.113  -1.166 H7   ELL 62 
A1EPZ H4  H4  H 0 1 N N N N N N 17.611 22.484 15.448 -5.720 1.388  -0.186 H8   ELL 63 
A1EPZ H5  H5  H 0 1 N N N N N N 15.750 20.684 17.057 -4.202 -0.768 -1.722 HA   ELL 64 
A1EPZ H33 H33 H 0 1 N N N N N N 15.681 21.538 14.184 -3.322 1.294  0.138  H    ELL 65 
A1EPZ H6  H6  H 0 1 N N N N N N 14.577 23.263 15.867 -5.294 0.962  -3.332 H13  ELL 66 
# 
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 
A1EPZ F3  C21 SING N N 1  
A1EPZ F2  C21 SING N N 2  
A1EPZ C21 F1  SING N N 3  
A1EPZ C21 C20 SING N N 4  
A1EPZ C12 C11 SING N N 5  
A1EPZ O5  C20 DOUB N N 6  
A1EPZ C20 N4  SING N N 7  
A1EPZ C13 C11 SING N N 8  
A1EPZ C11 C10 SING N N 9  
A1EPZ N4  C15 SING N N 10 
A1EPZ C10 C9  SING N N 11 
A1EPZ C15 C14 SING N N 12 
A1EPZ C15 C16 SING N N 13 
A1EPZ N3  C14 SING N N 14 
A1EPZ N3  C9  SING N N 15 
A1EPZ C14 O4  DOUB N N 16 
A1EPZ C9  C8  SING N N 17 
A1EPZ C17 C16 SING N N 18 
A1EPZ C16 C19 SING N N 19 
A1EPZ C16 C18 SING N N 20 
A1EPZ C8  N2  SING N N 21 
A1EPZ C8  O3  DOUB N N 22 
A1EPZ N2  C6  SING N N 23 
A1EPZ O1  C4  DOUB N N 24 
A1EPZ C4  C3  SING N N 25 
A1EPZ C4  N1  SING N N 26 
A1EPZ C3  C5  SING N N 27 
A1EPZ C3  C2  SING N N 28 
A1EPZ C6  C5  SING N N 29 
A1EPZ C6  C7  SING N N 30 
A1EPZ C7  O2  DOUB N N 31 
A1EPZ N1  C1  SING N N 32 
A1EPZ C2  C1  SING N N 33 
A1EPZ N1  H1  SING N N 34 
A1EPZ N3  H2  SING N N 35 
A1EPZ C5  H3  SING N N 36 
A1EPZ C5  H4  SING N N 37 
A1EPZ C6  H5  SING N N 38 
A1EPZ C7  H6  SING N N 39 
A1EPZ C10 H8  SING N N 40 
A1EPZ C10 H9  SING N N 41 
A1EPZ C13 H10 SING N N 42 
A1EPZ C13 H11 SING N N 43 
A1EPZ C13 H12 SING N N 44 
A1EPZ C15 H13 SING N N 45 
A1EPZ C17 H14 SING N N 46 
A1EPZ C17 H15 SING N N 47 
A1EPZ C17 H16 SING N N 48 
A1EPZ C1  H17 SING N N 49 
A1EPZ C1  H18 SING N N 50 
A1EPZ C11 H19 SING N N 51 
A1EPZ C12 H20 SING N N 52 
A1EPZ C12 H21 SING N N 53 
A1EPZ C12 H22 SING N N 54 
A1EPZ C18 H23 SING N N 55 
A1EPZ C18 H24 SING N N 56 
A1EPZ C18 H25 SING N N 57 
A1EPZ C19 H26 SING N N 58 
A1EPZ C19 H27 SING N N 59 
A1EPZ C19 H28 SING N N 60 
A1EPZ C2  H29 SING N N 61 
A1EPZ C2  H30 SING N N 62 
A1EPZ C3  H31 SING N N 63 
A1EPZ C9  H32 SING N N 64 
A1EPZ N2  H33 SING N N 65 
A1EPZ N4  H34 SING N N 66 
# 
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 
A1EPZ InChI            InChI                1.06  "InChI=1S/C21H33F3N4O5/c1-11(2)8-14(17(31)26-13(10-29)9-12-6-7-25-16(12)30)27-18(32)15(20(3,4)5)28-19(33)21(22,23)24/h10-15H,6-9H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15+/m0/s1" 
A1EPZ InChIKey         InChI                1.06  VGGJCVPJPFWPCA-ZQDZILKHSA-N                                                                                                                                                                           
A1EPZ SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O"                                                                                                                   
A1EPZ SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=O"                                                                                                                          
A1EPZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                   
A1EPZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C(C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EPZ 
_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~{S})-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EPZ "Create component" 2025-04-29 PDBC 
A1EPZ "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EPZ 
_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               C7 
_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      ? 
# 
