data_A1D7G
# 
_chem_comp.id                                    A1D7G 
_chem_comp.name                                  "(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-pentanamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H34 F3 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_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                        477.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7G 
_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        8YXE 
_chem_comp.pdbx_subcomponent_list                "TFA TBG LEU 79I" 
_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 
A1D7G C14 C15 C 0 1 N N N N N N -15.064 22.422 -4.448 -5.081 -0.075 -0.225 C1   TFA 1  
A1D7G C15 C8  C 0 1 N N N N N N -16.160 21.800 -5.317 -6.231 -0.171 0.744  C2   TFA 2  
A1D7G O3  O3  O 0 1 N N N N N N -14.960 23.632 -4.404 -5.289 -0.116 -1.419 O    TFA 3  
A1D7G F1  F1  F 0 1 N N N N N N -16.991 22.717 -5.791 -6.277 0.986  1.529  F1   TFA 4  
A1D7G F2  F2  F 0 1 N N N N N N -16.888 20.924 -4.642 -7.430 -0.301 0.034  F2   TFA 5  
A1D7G F3  F3  F 0 1 N N N N N N -15.654 21.161 -6.361 -6.055 -1.288 1.569  F3   TFA 6  
A1D7G N5  N5  N 0 1 N N N N N N -14.283 21.574 -3.778 -3.822 0.061  0.236  N    TBG 7  
A1D7G C13 C7  C 0 1 N N S N N N -13.154 22.025 -2.981 -2.704 0.161  -0.706 CA   TBG 8  
A1D7G C16 C16 C 0 1 N N N N N N -13.479 21.947 -1.456 -2.542 1.615  -1.154 CB   TBG 9  
A1D7G C17 C9  C 0 1 N N N N N N -13.972 20.546 -1.082 -3.799 2.061  -1.902 CG1  TBG 10 
A1D7G C18 C17 C 0 1 N N N N N N -14.567 22.962 -1.096 -2.335 2.506  0.072  CG2  TBG 11 
A1D7G C19 C18 C 0 1 N N N N N N -12.227 22.259 -0.631 -1.329 1.731  -2.079 CG3  TBG 12 
A1D7G C12 C14 C 0 1 N N N N N N -11.892 21.255 -3.374 -1.438 -0.302 -0.033 C    TBG 13 
A1D7G O4  O4  O 0 1 N N N N N N -11.869 20.027 -3.312 -1.386 -0.377 1.176  O    TBG 14 
A1D7G N4  N4  N 0 1 N N N N N N -10.851 21.980 -3.801 -0.362 -0.632 -0.775 N    LEU 15 
A1D7G C9  C21 C 0 1 N N S N N N -9.546  21.364 -3.979 0.907  -0.961 -0.121 CA   LEU 16 
A1D7G C1  C12 C 0 1 N N N N N N -9.038  20.808 -2.649 2.050  -0.620 -1.042 C    LEU 17 
A1D7G O1  O1  O 0 1 N N N N N N -9.135  21.472 -1.621 1.854  -0.500 -2.233 O    LEU 18 
A1D7G C10 C6  C 0 1 N N N N N N -8.529  22.353 -4.550 0.942  -2.455 0.204  CB   LEU 19 
A1D7G C11 C13 C 0 1 N N N N N N -8.488  22.471 -6.074 2.253  -2.792 0.916  CG   LEU 20 
A1D7G C20 C10 C 0 1 N N N N N N -8.993  21.201 -6.744 2.284  -2.104 2.282  CD1  LEU 21 
A1D7G C21 C11 C 0 1 N N N N N N -9.260  23.687 -6.558 2.356  -4.307 1.106  CD2  LEU 22 
A1D7G C8  C5  C 0 1 N N N N N N -6.325  18.809 -1.794 4.980  -1.193 -2.118 C16  79I 23 
A1D7G C6  C3  C 0 1 N N N N N N -11.412 18.529 1.211  5.690  2.160  2.279  C12  79I 24 
A1D7G C7  C4  C 0 1 N N N N N N -10.750 16.831 -0.240 3.796  1.635  1.041  C14  79I 25 
A1D7G C5  C2  C 0 1 N N N N N N -10.042 18.903 0.671  5.950  2.711  0.859  C11  79I 26 
A1D7G C4  C1  C 0 1 N N S N N N -9.916  18.051 -0.584 4.873  1.972  0.032  C10  79I 27 
A1D7G C2  C19 C 0 1 N N S N N N -7.800  19.044 -1.521 4.377  -0.002 -1.417 C8   79I 28 
A1D7G C3  C20 C 0 1 N N N N N N -8.495  17.759 -1.067 5.451  0.695  -0.580 C9   79I 29 
A1D7G N1  N1  N 0 1 N N N N N N -8.462  19.603 -2.686 3.290  -0.449 -0.542 N7   79I 30 
A1D7G N2  N3  N 0 1 N N N N N N -11.546 17.142 0.779  4.279  1.755  2.291  N13  79I 31 
A1D7G N3  N2  N 0 1 N N N N N N -5.481  18.577 -0.859 4.520  -2.366 -1.896 N17  79I 32 
A1D7G O2  O2  O 0 1 N N N N N N -10.716 15.739 -0.830 2.662  1.307  0.762  O15  79I 33 
A1D7G H34 H34 H 0 1 N N N N N N -14.481 20.595 -3.825 -3.655 0.094  1.191  H    TBG 34 
A1D7G H11 H11 H 0 1 N N N N N N -12.973 23.085 -3.214 -2.904 -0.467 -1.575 HA   TBG 35 
A1D7G H12 H12 H 0 1 N N N N N N -14.196 20.511 -0.006 -4.663 1.978  -1.243 HG11 TBG 36 
A1D7G H13 H13 H 0 1 N N N N N N -14.883 20.313 -1.653 -3.684 3.097  -2.221 HG12 TBG 37 
A1D7G H14 H14 H 0 1 N N N N N N -13.192 19.808 -1.319 -3.947 1.426  -2.776 HG13 TBG 38 
A1D7G H22 H22 H 0 1 N N N N N N -14.787 22.898 -0.020 -1.439 2.188  0.606  HG21 TBG 39 
A1D7G H23 H23 H 0 1 N N N N N N -14.217 23.976 -1.339 -2.220 3.542  -0.247 HG22 TBG 40 
A1D7G H24 H24 H 0 1 N N N N N N -15.479 22.741 -1.671 -3.199 2.423  0.732  HG23 TBG 41 
A1D7G H25 H25 H 0 1 N N N N N N -12.469 22.201 0.440  -1.448 1.049  -2.921 HG31 TBG 42 
A1D7G H26 H26 H 0 1 N N N N N N -11.440 21.529 -0.869 -1.251 2.753  -2.449 HG32 TBG 43 
A1D7G H27 H27 H 0 1 N N N N N N -11.872 23.272 -0.872 -0.425 1.474  -1.528 HG33 TBG 44 
A1D7G H33 H33 H 0 1 N N N N N N -10.972 22.953 -3.999 -0.428 -0.653 -1.743 H    LEU 45 
A1D7G H31 H31 H 0 1 N N N N N N -9.639  20.526 -4.685 0.999  -0.386 0.801  HA   LEU 46 
A1D7G H9  H9  H 0 1 N N N N N N -7.530  22.042 -4.210 0.102  -2.706 0.853  HB2  LEU 47 
A1D7G H10 H10 H 0 1 N N N N N N -8.762  23.348 -4.142 0.871  -3.030 -0.719 HB3  LEU 48 
A1D7G H21 H21 H 0 1 N N N N N N -7.436  22.606 -6.367 3.093  -2.444 0.314  HG   LEU 49 
A1D7G H15 H15 H 0 1 N N N N N N -8.418  20.338 -6.376 1.486  -2.503 2.908  HD11 LEU 50 
A1D7G H16 H16 H 0 1 N N N N N N -10.058 21.060 -6.507 3.247  -2.287 2.760  HD12 LEU 51 
A1D7G H17 H17 H 0 1 N N N N N N -8.868  21.287 -7.834 2.141  -1.031 2.151  HD13 LEU 52 
A1D7G H18 H18 H 0 1 N N N N N N -8.875  24.589 -6.059 2.334  -4.797 0.133  HD21 LEU 53 
A1D7G H19 H19 H 0 1 N N N N N N -9.137  23.790 -7.646 3.291  -4.547 1.613  HD22 LEU 54 
A1D7G H20 H20 H 0 1 N N N N N N -10.327 23.563 -6.319 1.516  -4.655 1.707  HD23 LEU 55 
A1D7G H8  H8  H 0 1 N N N N N N -5.974  18.839 -2.815 5.799  -1.055 -2.807 H1   79I 56 
A1D7G H6  H6  H 0 1 N N N N N N -11.444 18.610 2.308  6.331  1.301  2.473  H2   79I 57 
A1D7G H7  H7  H 0 1 N N N N N N -12.199 19.161 0.773  5.865  2.937  3.023  H3   79I 58 
A1D7G H4  H4  H 0 1 N N N N N N -9.252  18.656 1.396  5.795  3.790  0.825  H4   79I 59 
A1D7G H5  H5  H 0 1 N N N N N N -9.994  19.974 0.426  6.951  2.452  0.517  H5   79I 60 
A1D7G H3  H3  H 0 1 N N N N N N -10.433 18.584 -1.395 4.476  2.623  -0.747 H7   79I 61 
A1D7G H28 H28 H 0 1 N N N N N N -7.875  19.769 -0.697 3.984  0.695  -2.157 H17  79I 62 
A1D7G H29 H29 H 0 1 N N N N N N -8.539  17.055 -1.911 6.300  0.948  -1.215 H18  79I 63 
A1D7G H30 H30 H 0 1 N N N N N N -7.920  17.309 -0.244 5.781  0.027  0.217  H19  79I 64 
A1D7G H32 H32 H 0 1 N N N N N N -12.173 16.491 1.206  3.762  1.593  3.096  H34  79I 65 
A1D7G H2  H2  H 0 1 N N N N N N -4.555  18.446 -1.214 4.908  -3.132 -2.347 H35  79I 66 
A1D7G H1  H1  H 0 1 N N N N N N -8.487  19.075 -3.535 3.463  -0.623 0.396  H9   79I 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 
A1D7G C20 C11 SING N N 1  
A1D7G C21 C11 SING N N 2  
A1D7G F3  C15 SING N N 3  
A1D7G C11 C10 SING N N 4  
A1D7G F1  C15 SING N N 5  
A1D7G C15 F2  SING N N 6  
A1D7G C15 C14 SING N N 7  
A1D7G C10 C9  SING N N 8  
A1D7G C14 O3  DOUB N N 9  
A1D7G C14 N5  SING N N 10 
A1D7G C9  N4  SING N N 11 
A1D7G C9  C1  SING N N 12 
A1D7G N4  C12 SING N N 13 
A1D7G N5  C13 SING N N 14 
A1D7G C12 O4  DOUB N N 15 
A1D7G C12 C13 SING N N 16 
A1D7G C13 C16 SING N N 17 
A1D7G N1  C1  SING N N 18 
A1D7G N1  C2  SING N N 19 
A1D7G C1  O1  DOUB N N 20 
A1D7G C8  C2  SING N N 21 
A1D7G C8  N3  DOUB N N 22 
A1D7G C2  C3  SING N N 23 
A1D7G C16 C18 SING N N 24 
A1D7G C16 C17 SING N N 25 
A1D7G C16 C19 SING N N 26 
A1D7G C3  C4  SING N N 27 
A1D7G O2  C7  DOUB N N 28 
A1D7G C4  C7  SING N N 29 
A1D7G C4  C5  SING N N 30 
A1D7G C7  N2  SING N N 31 
A1D7G C5  C6  SING N N 32 
A1D7G N2  C6  SING N N 33 
A1D7G N1  H1  SING N N 34 
A1D7G N3  H2  SING N N 35 
A1D7G C4  H3  SING N N 36 
A1D7G C5  H4  SING N N 37 
A1D7G C5  H5  SING N N 38 
A1D7G C6  H6  SING N N 39 
A1D7G C6  H7  SING N N 40 
A1D7G C8  H8  SING N N 41 
A1D7G C10 H9  SING N N 42 
A1D7G C10 H10 SING N N 43 
A1D7G C13 H11 SING N N 44 
A1D7G C17 H12 SING N N 45 
A1D7G C17 H13 SING N N 46 
A1D7G C17 H14 SING N N 47 
A1D7G C20 H15 SING N N 48 
A1D7G C20 H16 SING N N 49 
A1D7G C20 H17 SING N N 50 
A1D7G C21 H18 SING N N 51 
A1D7G C21 H19 SING N N 52 
A1D7G C21 H20 SING N N 53 
A1D7G C11 H21 SING N N 54 
A1D7G C18 H22 SING N N 55 
A1D7G C18 H23 SING N N 56 
A1D7G C18 H24 SING N N 57 
A1D7G C19 H25 SING N N 58 
A1D7G C19 H26 SING N N 59 
A1D7G C19 H27 SING N N 60 
A1D7G C2  H28 SING N N 61 
A1D7G C3  H29 SING N N 62 
A1D7G C3  H30 SING N N 63 
A1D7G C9  H31 SING N N 64 
A1D7G N2  H32 SING N N 65 
A1D7G N4  H33 SING N N 66 
A1D7G N5  H34 SING N N 67 
# 
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 
A1D7G InChI            InChI                1.06  "InChI=1S/C21H34F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h10-15,25H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/b25-10+/t12-,13-,14-,15+/m0/s1" 
A1D7G InChIKey         InChI                1.06  UQLZNORHIDZONY-GPRSWPIFSA-N                                                                                                                                                                                      
A1D7G 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=N"                                                                                                                              
A1D7G 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=N"                                                                                                                                     
A1D7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                           
A1D7G SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C(C)(C)C)NC(=O)C(F)(F)F"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1D7G 
_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})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-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 
A1D7G "Create component" 2024-04-05 PDBC 
A1D7G "Modify PCM"       2024-09-27 PDBE 
A1D7G "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D7G 
_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               C8 
_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      ? 
# 
