data_A1IUN
# 
_chem_comp.id                                    A1IUN 
_chem_comp.name                                  "(1~{S},2~{S},3~{S},6~{R},7~{R})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 Cl F2 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        542.018 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUN 
_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        9HFX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IUN C1  C1  C  0 1 N N N N N N -14.302 -1.123 0.199  -2.156 -0.289 0.844  C1  A1IUN 1  
A1IUN C2  C2  C  0 1 N N S N N N -12.664 -2.128 1.783  -3.599 1.515  1.618  C2  A1IUN 2  
A1IUN C3  C3  C  0 1 N N N N N N -12.623 -3.624 2.154  -4.660 0.829  2.439  C3  A1IUN 3  
A1IUN C4  C4  C  0 1 N N N N N N -12.245 -1.260 2.976  -4.186 2.772  0.973  C4  A1IUN 4  
A1IUN C5  C5  C  0 1 N N S N N N -11.941 0.210  2.656  -3.079 3.535  0.242  C5  A1IUN 5  
A1IUN C6  C6  C  0 1 N N N N N N -10.861 0.479  1.617  -3.642 4.828  -0.393 C6  A1IUN 6  
A1IUN C7  C7  C  0 1 N N N N N N -10.104 1.701  2.118  -3.977 4.355  -1.825 C7  A1IUN 7  
A1IUN C8  C8  C  0 1 N N N N N N -11.463 0.970  3.878  -2.573 2.733  -0.936 C8  A1IUN 8  
A1IUN C11 C9  C  0 1 N N R N N N -16.888 -0.933 -2.139 -1.117 -3.605 -0.441 C11 A1IUN 9  
A1IUN C12 C10 C  0 1 N N S N N N -16.575 -1.666 -0.806 -2.264 -2.630 -0.039 C12 A1IUN 10 
A1IUN C15 C11 C  0 1 N N S N N N -18.443 -1.011 -2.227 -1.655 -4.284 -1.739 C15 A1IUN 11 
A1IUN C16 C12 C  0 1 N N N N N N -19.007 -0.166 -1.108 -1.706 -3.146 -2.765 C16 A1IUN 12 
A1IUN C17 C13 C  0 1 N N N N N N -18.754 -0.790 0.033  -2.675 -2.321 -2.425 C17 A1IUN 13 
A1IUN C18 C14 C  0 1 N N N N N N -15.459 1.725  0.004  0.693  -0.614 0.490  C18 A1IUN 14 
A1IUN C19 C15 C  0 1 N N S N N N -15.457 3.034  -0.788 2.165  -0.923 0.400  C19 A1IUN 15 
A1IUN C21 C16 C  0 1 N N N N N N -18.299 5.348  0.254  4.920  1.626  -0.355 C21 A1IUN 16 
A1IUN C23 C17 C  0 1 N N N N N N -13.301 3.993  0.186  4.062  -2.125 1.497  C23 A1IUN 17 
A1IUN C24 C18 C  0 1 N N N N N N -13.221 2.505  -1.815 2.456  -0.801 2.879  C24 A1IUN 18 
A1IUN O1  O1  O  0 1 N N N N N N -13.485 -0.895 -0.692 -1.673 -0.340 1.955  O1  A1IUN 19 
A1IUN N1  N1  N  0 1 N N N N N N -14.002 -1.739 1.352  -3.127 0.604  0.572  N1  A1IUN 20 
A1IUN N2  N2  N  0 1 N N N N N N -11.601 -4.314 1.909  -5.008 -0.371 2.162  N2  A1IUN 21 
A1IUN N3  N3  N  0 1 N N N N N N -10.476 1.787  3.525  -3.086 3.216  -2.080 N3  A1IUN 22 
A1IUN O2  O2  O  0 1 N N N N N N -11.917 0.836  5.029  -1.814 1.790  -0.859 O2  A1IUN 23 
A1IUN C9  C19 C  0 1 N N S N N N -15.756 -0.688 0.051  -1.666 -1.222 -0.234 C9  A1IUN 24 
A1IUN N4  N4  N  0 1 N N N N N N -15.826 0.598  -0.641 -0.202 -1.414 -0.123 N4  A1IUN 25 
A1IUN C10 C20 C  0 1 N N N N N N -16.285 0.463  -2.030 0.055  -2.685 -0.838 C10 A1IUN 26 
A1IUN C13 C21 C  0 1 N N R N N N -17.999 -2.057 -0.290 -3.339 -2.853 -1.149 C13 A1IUN 27 
A1IUN C14 C22 C  0 1 N N N N N N -18.663 -2.412 -1.631 -3.184 -4.399 -1.390 C14 A1IUN 28 
A1IUN O3  O3  O  0 1 N N N N N N -15.127 1.708  1.194  0.314  0.355  1.113  O3  A1IUN 29 
A1IUN N5  N5  N  0 1 N N N N N N -16.316 3.986  -0.099 2.923  0.328  0.312  N5  A1IUN 30 
A1IUN C20 C23 C  0 1 N N N N N N -17.499 4.373  -0.586 4.141  0.339  -0.264 C20 A1IUN 31 
A1IUN O4  O4  O  0 1 N N N N N N -17.938 3.999  -1.672 4.610  -0.686 -0.710 O4  A1IUN 32 
A1IUN CL1 CL1 CL 0 0 N N N N N N -17.733 6.985  -0.015 6.497  1.318  -1.172 CL1 A1IUN 33 
A1IUN F1  F1  F  0 1 N N N N N N -18.200 5.056  1.555  4.188  2.563  -1.092 F1  A1IUN 34 
A1IUN F2  F2  F  0 1 N N N N N N -19.601 5.284  -0.046 5.150  2.123  0.933  F2  A1IUN 35 
A1IUN C22 C24 C  0 1 N N N N N N -14.048 3.581  -1.093 2.601  -1.696 1.647  C22 A1IUN 36 
A1IUN C25 C25 C  0 1 N N N N N N -14.181 4.797  -2.023 1.720  -2.937 1.811  C25 A1IUN 37 
A1IUN H1  H1  H  0 1 N N N N N N -11.952 -1.956 0.962  -2.764 1.793  2.262  H1  A1IUN 38 
A1IUN H2  H2  H  0 1 N N N N N N -13.478 -4.082 2.628  -5.127 1.350  3.262  H2  A1IUN 39 
A1IUN H3  H3  H  0 1 N N N N N N -13.060 -1.283 3.714  -4.962 2.487  0.262  H3  A1IUN 40 
A1IUN H4  H4  H  0 1 N N N N N N -11.340 -1.704 3.416  -4.617 3.409  1.746  H4  A1IUN 41 
A1IUN H5  H5  H  0 1 N N N N N N -12.873 0.678  2.306  -2.262 3.767  0.925  H5  A1IUN 42 
A1IUN H6  H6  H  0 1 N N N N N N -11.315 0.684  0.636  -4.540 5.160  0.128  H6  A1IUN 43 
A1IUN H7  H7  H  0 1 N N N N N N -10.184 -0.384 1.535  -2.888 5.615  -0.408 H7  A1IUN 44 
A1IUN H8  H8  H  0 1 N N N N N N -9.018  1.562  2.007  -5.019 4.040  -1.884 H8  A1IUN 45 
A1IUN H9  H9  H  0 1 N N N N N N -10.415 2.605  1.574  -3.783 5.154  -2.541 H9  A1IUN 46 
A1IUN H10 H10 H  0 1 N N N N N N -16.438 -1.479 -2.982 -0.857 -4.311 0.347  H10 A1IUN 47 
A1IUN H11 H11 H  0 1 N N N N N N -15.989 -2.575 -1.007 -2.645 -2.807 0.967  H11 A1IUN 48 
A1IUN H12 H12 H  0 1 N N N N N N -18.869 -0.843 -3.227 -1.155 -5.203 -2.045 H12 A1IUN 49 
A1IUN H13 H13 H  0 1 N N N N N N -19.523 0.776  -1.219 -1.056 -3.038 -3.622 H13 A1IUN 50 
A1IUN H15 H15 H  0 1 N N N N N N -19.037 -0.452 1.019  -2.956 -1.423 -2.955 H15 A1IUN 51 
A1IUN H17 H17 H  0 1 N N N N N N -15.922 2.813  -1.760 2.357  -1.527 -0.487 H17 A1IUN 52 
A1IUN H18 H18 H  0 1 N N N N N N -13.206 3.123  0.852  4.372  -2.675 2.384  H18 A1IUN 53 
A1IUN H19 H19 H  0 1 N N N N N N -12.300 4.364  -0.078 4.165  -2.763 0.619  H19 A1IUN 54 
A1IUN H20 H20 H  0 1 N N N N N N -13.863 4.787  0.699  4.689  -1.241 1.379  H20 A1IUN 55 
A1IUN H21 H21 H  0 1 N N N N N N -13.115 1.625  -1.164 1.415  -0.496 2.986  H21 A1IUN 56 
A1IUN H22 H22 H  0 1 N N N N N N -13.731 2.213  -2.745 2.766  -1.352 3.767  H22 A1IUN 57 
A1IUN H23 H23 H  0 1 N N N N N N -12.225 2.907  -2.054 3.083  0.083  2.762  H23 A1IUN 58 
A1IUN H24 H24 H  0 1 N N N N N N -14.760 -1.950 1.969  -3.513 0.645  -0.317 H24 A1IUN 59 
A1IUN H25 H25 H  0 1 N N N N N N -11.711 -5.264 2.201  -5.691 -0.812 2.690  H25 A1IUN 60 
A1IUN H26 H26 H  0 1 N N N N N N -10.027 2.407  4.169  -2.893 2.859  -2.961 H26 A1IUN 61 
A1IUN H27 H27 H  0 1 N N N N N N -16.215 -0.609 1.047  -1.926 -0.832 -1.218 H27 A1IUN 62 
A1IUN H28 H28 H  0 1 N N N N N N -15.438 0.569  -2.724 1.003  -3.117 -0.516 H28 A1IUN 63 
A1IUN H29 H29 H  0 1 N N N N N N -17.044 1.226  -2.258 0.060  -2.520 -1.916 H29 A1IUN 64 
A1IUN H30 H30 H  0 1 N N N N N N -18.020 -2.845 0.477  -4.339 -2.479 -0.933 H30 A1IUN 65 
A1IUN H31 H31 H  0 1 N N N N N N -19.725 -2.680 -1.532 -3.779 -4.752 -2.233 H31 A1IUN 66 
A1IUN H32 H32 H  0 1 N N N N N N -18.135 -3.205 -2.180 -3.363 -4.983 -0.487 H32 A1IUN 67 
A1IUN H33 H33 H  0 1 N N N N N N -16.009 4.366  0.774  2.547  1.148  0.669  H33 A1IUN 68 
A1IUN H34 H34 H  0 1 N N N N N N -14.771 5.579  -1.523 0.672  -2.637 1.835  H34 A1IUN 69 
A1IUN H35 H35 H  0 1 N N N N N N -13.181 5.188  -2.261 1.886  -3.614 0.973  H35 A1IUN 70 
A1IUN H36 H36 H  0 1 N N N N N N -14.687 4.494  -2.952 1.975  -3.442 2.743  H36 A1IUN 71 
# 
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 
A1IUN C15 C11 SING N N 1  
A1IUN C15 C14 SING N N 2  
A1IUN C15 C16 SING N N 3  
A1IUN C11 C10 SING N N 4  
A1IUN C11 C12 SING N N 5  
A1IUN C10 N4  SING N N 6  
A1IUN C25 C22 SING N N 7  
A1IUN C24 C22 SING N N 8  
A1IUN O4  C20 DOUB N N 9  
A1IUN C14 C13 SING N N 10 
A1IUN C16 C17 DOUB N N 11 
A1IUN C22 C19 SING N N 12 
A1IUN C22 C23 SING N N 13 
A1IUN C12 C13 SING N N 14 
A1IUN C12 C9  SING N N 15 
A1IUN C19 N5  SING N N 16 
A1IUN C19 C18 SING N N 17 
A1IUN O1  C1  DOUB N N 18 
A1IUN N4  C18 SING N N 19 
A1IUN N4  C9  SING N N 20 
A1IUN C20 N5  SING N N 21 
A1IUN C20 C21 SING N N 22 
A1IUN C13 C17 SING N N 23 
A1IUN F2  C21 SING N N 24 
A1IUN CL1 C21 SING N N 25 
A1IUN C18 O3  DOUB N N 26 
A1IUN C9  C1  SING N N 27 
A1IUN C1  N1  SING N N 28 
A1IUN C21 F1  SING N N 29 
A1IUN N1  C2  SING N N 30 
A1IUN C6  C7  SING N N 31 
A1IUN C6  C5  SING N N 32 
A1IUN C2  C3  SING N N 33 
A1IUN C2  C4  SING N N 34 
A1IUN N2  C3  DOUB N N 35 
A1IUN C7  N3  SING N N 36 
A1IUN C5  C4  SING N N 37 
A1IUN C5  C8  SING N N 38 
A1IUN N3  C8  SING N N 39 
A1IUN C8  O2  DOUB N N 40 
A1IUN C2  H1  SING N N 41 
A1IUN C3  H2  SING N N 42 
A1IUN C4  H3  SING N N 43 
A1IUN C4  H4  SING N N 44 
A1IUN C5  H5  SING N N 45 
A1IUN C6  H6  SING N N 46 
A1IUN C6  H7  SING N N 47 
A1IUN C7  H8  SING N N 48 
A1IUN C7  H9  SING N N 49 
A1IUN C11 H10 SING N N 50 
A1IUN C12 H11 SING N N 51 
A1IUN C15 H12 SING N N 52 
A1IUN C16 H13 SING N N 53 
A1IUN C17 H15 SING N N 54 
A1IUN C19 H17 SING N N 55 
A1IUN C23 H18 SING N N 56 
A1IUN C23 H19 SING N N 57 
A1IUN C23 H20 SING N N 58 
A1IUN C24 H21 SING N N 59 
A1IUN C24 H22 SING N N 60 
A1IUN C24 H23 SING N N 61 
A1IUN N1  H24 SING N N 62 
A1IUN N2  H25 SING N N 63 
A1IUN N3  H26 SING N N 64 
A1IUN C9  H27 SING N N 65 
A1IUN C10 H28 SING N N 66 
A1IUN C10 H29 SING N N 67 
A1IUN C13 H30 SING N N 68 
A1IUN C14 H31 SING N N 69 
A1IUN C14 H32 SING N N 70 
A1IUN N5  H33 SING N N 71 
A1IUN C25 H34 SING N N 72 
A1IUN C25 H35 SING N N 73 
A1IUN C25 H36 SING N N 74 
# 
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 
A1IUN InChI            InChI                1.06  "InChI=1S/C25H34ClF2N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-11-16-12-4-5-13(8-12)17(16)18(33)21(35)31-15(10-29)9-14-6-7-30-20(14)34/h4-5,10,12-19,29H,6-9,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/b29-10+/t12-,13+,14+,15+,16-,17+,18+,19-/m1/s1" 
A1IUN InChIKey         InChI                1.06  FMUZFQXQNKZKNT-GFMFKEFUSA-N                                                                                                                                                                                                                              
A1IUN SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N"                                                                                                                                           
A1IUN SMILES           CACTVS               3.385 "CC(C)(C)[CH](NC(=O)C(F)(F)Cl)C(=O)N1C[CH]2[CH]3C[CH](C=C3)[CH]2[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N"                                                                                                                                                       
A1IUN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)Cl)C=C4"                                                                                                                                       
A1IUN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C=C3)NC(=O)C(F)(F)Cl"                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IUN 
_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        "(1~{R},2~{S},3~{S},6~{R},7~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-2-[[2-chloranyl-2,2-bis(fluoranyl)ethanoyl]amino]-3,3-dimethyl-butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3-carboxamide" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IUN 
_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               C3 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUN "Create component" 2024-11-20 PDBE 
A1IUN "Modify PCM"       2024-11-27 PDBE 
A1IUN "Modify formula"   2024-12-13 PDBE 
A1IUN "Initial release"  2025-07-16 RCSB 
# 
