data_A1IRW
# 
_chem_comp.id                                    A1IRW 
_chem_comp.name                                  "methyl-N-[(2S)-1-[(5R)-5-[[(2S)-1-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H35 N5 O5 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        465.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRW 
_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        9H0F 
_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 
A1IRW C02  C1  C  0 1 N N N N N N -19.898 -6.919  -33.482 -3.135 3.014  0.548  C02  A1IRW 1  
A1IRW C04  C2  C  0 1 N N S N N N -20.677 -7.388  -31.129 -2.436 0.827  -0.267 C04  A1IRW 2  
A1IRW C05  C3  C  0 1 N N N N N N -20.811 -6.253  -30.111 -1.178 0.006  -0.148 C05  A1IRW 3  
A1IRW C07  C4  C  0 1 N N R N N N -22.386 -4.290  -28.725 -0.014 -2.009 0.599  C07  A1IRW 4  
A1IRW C08  C5  C  0 1 N N N N N N -22.002 -4.701  -27.467 1.036  -1.561 -0.385 C08  A1IRW 5  
A1IRW C10  C6  C  0 1 N N S N N N -20.733 -4.278  -25.328 3.324  -0.927 -0.930 C10  A1IRW 6  
A1IRW C11  C7  C  0 1 N N N N N N -21.272 -3.266  -24.320 3.855  -2.097 -1.648 C11  A1IRW 7  
A1IRW C13  C8  C  0 1 N N N N N N -19.214 -4.305  -25.216 4.461  -0.230 -0.180 C13  A1IRW 8  
A1IRW C14  C9  C  0 1 N N S N N N -18.555 -5.574  -25.925 3.938  1.060  0.455  C14  A1IRW 9  
A1IRW C15  C10 C  0 1 N N N N N N -19.121 -6.648  -25.574 3.520  2.071  -0.637 C15  A1IRW 10 
A1IRW C16  C11 C  0 1 N N N N N N -17.965 -7.740  -25.602 3.947  3.414  -0.004 C16  A1IRW 11 
A1IRW C18  C12 C  0 1 N N N N N N -16.993 -5.704  -25.393 5.043  1.765  1.210  C18  A1IRW 12 
A1IRW C21  C13 C  0 1 N N N N N N -23.773 -3.967  -28.761 -0.254 -3.542 0.421  C21  A1IRW 13 
A1IRW C23  C14 C  0 1 N N N N N N -26.155 -5.186  -30.043 -3.065 -4.893 0.410  C23  A1IRW 14 
A1IRW C24  C15 C  0 1 N N N N N N -24.265 -3.353  -31.636 -1.885 -3.859 3.061  C24  A1IRW 15 
A1IRW C25  C16 C  0 1 N N N N N N -23.327 -5.942  -30.523 -2.517 -1.848 0.766  C25  A1IRW 16 
A1IRW C27  C17 C  0 1 N N N N N N -20.386 -8.709  -30.412 -2.950 0.768  -1.707 C27  A1IRW 17 
A1IRW C28  C18 C  0 1 N N N N N N -21.254 -8.821  -29.160 -3.148 -0.692 -2.118 C28  A1IRW 18 
A1IRW C29  C19 C  0 1 N N N N N N -18.911 -8.785  -30.019 -4.284 1.511  -1.804 C29  A1IRW 19 
A1IRW C30  C20 C  0 1 N N N N N N -20.714 -9.868  -31.351 -1.931 1.426  -2.639 C30  A1IRW 20 
A1IRW C32  C21 C  0 1 N N N N N N -20.658 -8.431  -35.093 -3.981 5.092  1.362  C32  A1IRW 21 
A1IRW N03  N1  N  0 1 N N N N N N -19.610 -7.087  -32.068 -2.148 2.218  0.092  N03  A1IRW 22 
A1IRW N06  N2  N  0 1 N N N N N N -22.101 -5.625  -29.889 -1.228 -1.231 0.382  N06  A1IRW 23 
A1IRW N09  N3  N  0 1 N N N N N N -21.131 -3.861  -26.660 2.304  -1.362 0.027  N09  A1IRW 24 
A1IRW N12  N4  N  0 1 N N N N N N -21.747 -3.934  -23.123 4.264  -3.000 -2.202 N12  A1IRW 25 
A1IRW N17  N5  N  0 1 N N N N N N -16.650 -6.951  -25.582 5.029  3.080  0.930  N17  A1IRW 26 
A1IRW O01  O1  O  0 1 N N N N N N -19.195 -6.248  -34.159 -4.262 2.578  0.666  O01  A1IRW 27 
A1IRW O19  O2  O  0 1 N N N N N N -16.181 -4.827  -26.118 5.829  1.223  1.959  O19  A1IRW 28 
A1IRW O20  O3  O  0 1 N N N N N N -22.374 -5.743  -27.043 0.740  -1.380 -1.547 O20  A1IRW 29 
A1IRW O26  O4  O  0 1 N N N N N N -19.872 -5.869  -29.495 -0.120 0.460  -0.531 O26  A1IRW 30 
A1IRW O31  O5  O  0 1 N N N N N N -21.002 -7.557  -34.055 -2.870 4.293  0.878  O31  A1IRW 31 
A1IRW SI22 SI1 SI 0 0 N N N N N N -24.364 -4.616  -30.232 -1.981 -3.611 1.217  SI22 A1IRW 32 
A1IRW H041 H1  H  0 0 N N N N N N -21.629 -7.486  -31.671 -3.195 0.428  0.406  H041 A1IRW 33 
A1IRW H071 H2  H  0 0 N N N N N N -21.779 -3.441  -29.074 0.347  -1.823 1.610  H071 A1IRW 34 
A1IRW H101 H3  H  0 0 N N N N N N -21.137 -5.275  -25.099 2.881  -0.233 -1.644 H101 A1IRW 35 
A1IRW H131 H6  H  0 0 N N N N N N -18.812 -3.395  -25.685 4.842  -0.890 0.599  H131 A1IRW 36 
A1IRW H132 H7  H  0 0 N N N N N N -18.942 -4.319  -24.150 5.264  0.009  -0.878 H132 A1IRW 37 
A1IRW H141 H8  H  0 0 N N N N N N -18.537 -5.407  -27.012 3.099  0.845  1.117  H141 A1IRW 38 
A1IRW H152 H9  H  0 0 N N N N N N -19.540 -6.553  -24.562 4.061  1.888  -1.566 H152 A1IRW 39 
A1IRW H151 H10 H  0 0 N N N N N N -19.922 -6.913  -26.279 2.443  2.043  -0.803 H151 A1IRW 40 
A1IRW H162 H11 H  0 0 N N N N N N -18.034 -8.394  -24.720 4.310  4.095  -0.773 H162 A1IRW 41 
A1IRW H161 H12 H  0 0 N N N N N N -18.034 -8.348  -26.516 3.110  3.861  0.533  H161 A1IRW 42 
A1IRW H211 H14 H  0 0 N N N N N N -23.913 -2.876  -28.740 -0.281 -3.828 -0.630 H211 A1IRW 43 
A1IRW H212 H15 H  0 0 N N N N N N -24.294 -4.420  -27.905 0.474  -4.132 0.978  H212 A1IRW 44 
A1IRW H232 H16 H  0 0 N N N N N N -26.512 -5.598  -30.998 -2.603 -5.875 0.511  H232 A1IRW 45 
A1IRW H231 H17 H  0 0 N N N N N N -26.213 -5.961  -29.265 -4.042 -4.900 0.894  H231 A1IRW 46 
A1IRW H233 H18 H  0 0 N N N N N N -26.784 -4.330  -29.755 -3.185 -4.654 -0.646 H233 A1IRW 47 
A1IRW H242 H19 H  0 0 N N N N N N -24.652 -3.803  -32.562 -1.335 -3.032 3.511  H242 A1IRW 48 
A1IRW H243 H20 H  0 0 N N N N N N -24.868 -2.470  -31.378 -2.892 -3.893 3.476  H243 A1IRW 49 
A1IRW H241 H21 H  0 0 N N N N N N -23.218 -3.051  -31.784 -1.372 -4.796 3.276  H241 A1IRW 50 
A1IRW H252 H22 H  0 0 N N N N N N -23.753 -6.861  -30.094 -2.951 -1.340 1.627  H252 A1IRW 51 
A1IRW H251 H23 H  0 0 N N N N N N -23.174 -6.078  -31.604 -3.212 -1.854 -0.073 H251 A1IRW 52 
A1IRW H281 H24 H  0 0 N N N N N N -21.041 -9.772  -28.649 -3.956 -1.129 -1.531 H281 A1IRW 53 
A1IRW H282 H25 H  0 0 N N N N N N -21.031 -7.983  -28.483 -3.401 -0.740 -3.178 H282 A1IRW 54 
A1IRW H283 H26 H  0 0 N N N N N N -22.316 -8.789  -29.446 -2.228 -1.248 -1.940 H283 A1IRW 55 
A1IRW H291 H27 H  0 0 N N N N N N -18.716 -9.738  -29.505 -4.142 2.551  -1.511 H291 A1IRW 56 
A1IRW H293 H28 H  0 0 N N N N N N -18.287 -8.722  -30.923 -4.649 1.469  -2.830 H293 A1IRW 57 
A1IRW H292 H29 H  0 0 N N N N N N -18.667 -7.950  -29.346 -5.010 1.041  -1.140 H292 A1IRW 58 
A1IRW H303 H30 H  0 0 N N N N N N -20.508 -10.822 -30.843 -0.980 0.897  -2.571 H303 A1IRW 59 
A1IRW H301 H31 H  0 0 N N N N N N -21.777 -9.824  -31.630 -2.296 1.384  -3.665 H301 A1IRW 60 
A1IRW H302 H32 H  0 0 N N N N N N -20.094 -9.793  -32.256 -1.789 2.467  -2.346 H302 A1IRW 61 
A1IRW H323 H33 H  0 0 N N N N N N -21.569 -8.897  -35.497 -3.631 6.099  1.591  H323 A1IRW 62 
A1IRW H321 H34 H  0 0 N N N N N N -20.148 -7.870  -35.890 -4.754 5.142  0.595  H321 A1IRW 63 
A1IRW H322 H35 H  0 0 N N N N N N -19.987 -9.212  -34.707 -4.392 4.636  2.262  H322 A1IRW 64 
A1IRW H031 H36 H  0 0 N N N N N N -18.670 -6.995  -31.739 -1.247 2.565  0.001  H031 A1IRW 65 
A1IRW H091 H37 H  0 0 N N N N N N -20.804 -2.990  -27.026 2.540  -1.507 0.956  H091 A1IRW 66 
A1IRW H2   H41 H  0 1 N N N N N N -15.725 -7.314  -25.691 5.653  3.725  1.298  H2   A1IRW 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 
A1IRW SI22 C21  SING N N 1  
A1IRW SI22 C23  SING N N 2  
A1IRW SI22 C24  SING N N 3  
A1IRW SI22 C25  SING N N 4  
A1IRW O01  C02  DOUB N N 5  
A1IRW C02  N03  SING N N 6  
A1IRW C02  O31  SING N N 7  
A1IRW N03  C04  SING N N 8  
A1IRW C04  C05  SING N N 9  
A1IRW C04  C27  SING N N 10 
A1IRW C05  N06  SING N N 11 
A1IRW C05  O26  DOUB N N 12 
A1IRW N06  C07  SING N N 13 
A1IRW N06  C25  SING N N 14 
A1IRW C07  C08  SING N N 15 
A1IRW C07  C21  SING N N 16 
A1IRW C08  N09  SING N N 17 
A1IRW C08  O20  DOUB N N 18 
A1IRW N09  C10  SING N N 19 
A1IRW C10  C11  SING N N 20 
A1IRW C10  C13  SING N N 21 
A1IRW C11  N12  TRIP N N 22 
A1IRW C13  C14  SING N N 23 
A1IRW C14  C15  SING N N 24 
A1IRW C14  C18  SING N N 25 
A1IRW C15  C16  SING N N 26 
A1IRW C16  N17  SING N N 27 
A1IRW N17  C18  SING N N 28 
A1IRW C18  O19  DOUB N N 29 
A1IRW C27  C28  SING N N 30 
A1IRW C27  C29  SING N N 31 
A1IRW C27  C30  SING N N 32 
A1IRW O31  C32  SING N N 33 
A1IRW C04  H041 SING N N 34 
A1IRW C07  H071 SING N N 35 
A1IRW C10  H101 SING N N 36 
A1IRW C13  H131 SING N N 37 
A1IRW C13  H132 SING N N 38 
A1IRW C14  H141 SING N N 39 
A1IRW C15  H152 SING N N 40 
A1IRW C15  H151 SING N N 41 
A1IRW C16  H162 SING N N 42 
A1IRW C16  H161 SING N N 43 
A1IRW C21  H211 SING N N 44 
A1IRW C21  H212 SING N N 45 
A1IRW C23  H232 SING N N 46 
A1IRW C23  H231 SING N N 47 
A1IRW C23  H233 SING N N 48 
A1IRW C24  H242 SING N N 49 
A1IRW C24  H243 SING N N 50 
A1IRW C24  H241 SING N N 51 
A1IRW C25  H252 SING N N 52 
A1IRW C25  H251 SING N N 53 
A1IRW C28  H281 SING N N 54 
A1IRW C28  H282 SING N N 55 
A1IRW C28  H283 SING N N 56 
A1IRW C29  H291 SING N N 57 
A1IRW C29  H293 SING N N 58 
A1IRW C29  H292 SING N N 59 
A1IRW C30  H303 SING N N 60 
A1IRW C30  H301 SING N N 61 
A1IRW C30  H302 SING N N 62 
A1IRW C32  H323 SING N N 63 
A1IRW C32  H321 SING N N 64 
A1IRW C32  H322 SING N N 65 
A1IRW N03  H031 SING N N 66 
A1IRW N09  H091 SING N N 67 
A1IRW N17  H2   SING N N 68 
# 
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 
A1IRW InChI            InChI                1.06  "InChI=1S/C21H35N5O5Si/c1-21(2,3)16(25-20(30)31-4)19(29)26-12-32(5,6)11-15(26)18(28)24-14(10-22)9-13-7-8-23-17(13)27/h13-16H,7-9,11-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t13-,14-,15-,16+/m0/s1" 
A1IRW InChIKey         InChI                1.06  VCDXKKVSQDWFRZ-YHUYYLMFSA-N                                                                                                                                                                        
A1IRW SMILES_CANONICAL CACTVS               3.385 "COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(C)(C)C"                                                                                                                 
A1IRW SMILES           CACTVS               3.385 "COC(=O)N[CH](C(=O)N1C[Si](C)(C)C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C#N)C(C)(C)C"                                                                                                                       
A1IRW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@@H](C(=O)N1C[Si](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)(C)C)NC(=O)OC"                                                                                                                
A1IRW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(C(=O)N1C[Si](CC1C(=O)NC(CC2CCNC2=O)C#N)(C)C)NC(=O)OC"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IRW 
_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        "methyl ~{N}-[(2~{S})-1-[(5~{R})-5-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IRW 
_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               C11 
_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 
A1IRW "Create component"   2024-10-14 PDBE 
A1IRW "Modify coordinates" 2024-11-25 PDBE 
A1IRW "Initial release"    2025-06-11 RCSB 
# 
