data_A1I58
# 
_chem_comp.id                                    A1I58 
_chem_comp.name                                  "(2~{S},4~{R})-1-[(2~{S})-1-(1-fluoranylcyclopropyl)carbonylpiperidin-2-yl]carbonyl-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H33 F N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-17 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        528.639 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I58 
_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        9QE5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1I58 N   N1  N 0 1 N N N N N N 81.566 -7.933  94.342 5.628   -0.340 -0.056 N   A1I58 1  
A1I58 CA  C1  C 0 1 N N S N N N 80.375 -7.533  93.514 4.519   -1.229 -0.428 CA  A1I58 2  
A1I58 C   C2  C 0 1 N N N N N N 80.701 -7.871  92.050 3.207   -0.563 -0.103 C   A1I58 3  
A1I58 O   O1  O 0 1 N N N N N N 81.863 -7.778  91.757 2.949   -0.258 1.042  O   A1I58 4  
A1I58 CB  C3  C 0 1 N N N N N N 79.941 -6.047  93.619 4.644   -2.533 0.367  CB  A1I58 5  
A1I58 CAA C4  C 0 1 N N N N N N 81.033 -5.009  93.926 6.033   -3.133 0.141  CAA A1I58 6  
A1I58 CAB C5  C 0 1 N N N N N N 81.889 -5.458  95.083 7.100   -2.157 0.643  CAB A1I58 7  
A1I58 CAC C6  C 0 1 N N N N N N 82.529 -6.815  94.715 7.004   -0.848 -0.155 CAC A1I58 8  
A1I58 CAG C7  C 0 1 N N N N N N 81.830 -9.301  94.714 5.389   0.918  0.363  CAG A1I58 9  
A1I58 CAI C8  C 0 1 N N N N N N 83.052 -9.867  95.561 6.523   1.773  0.867  CAI A1I58 10 
A1I58 CAJ C9  C 0 1 N N N N N N 82.819 -10.725 96.782 6.181   3.178  1.366  CAJ A1I58 11 
A1I58 CAK C10 C 0 1 N N N N N N 83.063 -9.302  97.132 6.910   2.997  0.033  CAK A1I58 12 
A1I58 CAP C11 C 0 1 N N S N N N 80.415 -8.582  89.653 1.010   0.336  -0.910 CAP A1I58 13 
A1I58 CAQ C12 C 0 1 N N N N N N 79.200 -8.912  88.792 0.363   0.447  -2.307 CAQ A1I58 14 
A1I58 CAR C13 C 0 1 N N R N N N 78.157 -9.435  89.772 1.584   0.375  -3.262 CAR A1I58 15 
A1I58 CAS C14 C 0 1 N N N N N N 78.428 -8.523  91.006 2.506   -0.620 -2.514 CAS A1I58 16 
A1I58 CAU C15 C 0 1 N N N N N N 81.071 -7.336  89.028 0.145   -0.503 -0.006 CAU A1I58 17 
A1I58 CAX C16 C 0 1 N N S N N N 82.682 -6.262  87.445 -1.948  -0.919 1.172  CAX A1I58 18 
A1I58 CAY C17 C 0 1 Y N N N N N 81.836 -5.847  86.204 -3.399  -0.639 0.879  CAY A1I58 19 
A1I58 CAZ C18 C 0 1 N N N N N N 84.132 -6.630  87.004 -1.645  -0.574 2.631  CAZ A1I58 20 
A1I58 CBA C19 C 0 1 Y N N N N N 80.941 -6.757  85.579 -4.312  -1.678 0.867  CBA A1I58 21 
A1I58 CBB C20 C 0 1 Y N N N N N 80.166 -6.398  84.440 -5.643  -1.429 0.601  CBB A1I58 22 
A1I58 CBC C21 C 0 1 Y N N N N N 80.228 -5.107  83.862 -6.067  -0.125 0.344  CBC A1I58 23 
A1I58 CBD C22 C 0 1 Y N N N N N 81.127 -4.221  84.504 -5.141  0.919  0.357  CBD A1I58 24 
A1I58 CBE C23 C 0 1 Y N N N N N 81.901 -4.572  85.636 -3.815  0.657  0.630  CBE A1I58 25 
A1I58 CBF C24 C 0 1 Y N N N N N 79.432 -4.752  82.673 -7.492  0.150  0.057  CBF A1I58 26 
A1I58 CBG C25 C 0 1 Y N N N N N 79.583 -4.015  81.514 -8.247  1.113  0.627  CBG A1I58 27 
A1I58 CBI C26 C 0 1 Y N N N N N 77.406 -4.734  81.105 -9.832  0.283  -0.695 CBI A1I58 28 
A1I58 CBK C27 C 0 1 N N N N N N 80.894 -3.269  81.219 -7.712  2.065  1.666  CBK A1I58 29 
A1I58 FAL F1  F 0 1 N N N N N N 84.148 -10.187 94.950 7.550   1.087  1.523  FAL A1I58 30 
A1I58 NAO N2  N 0 1 N N N N N N 79.909 -8.298  90.967 2.321   -0.306 -1.086 NAO A1I58 31 
A1I58 NAW N3  N 0 1 N N N N N N 82.081 -7.442  88.051 -1.107  -0.102 0.293  NAW A1I58 32 
A1I58 NBH N4  N 0 1 Y N N N N N 78.394 -4.021  80.621 -9.489  1.150  0.198  NBH A1I58 33 
A1I58 OAH O2  O 0 1 N N N N N N 81.028 -10.165 94.369 4.261   1.363  0.334  OAH A1I58 34 
A1I58 OAT O3  O 0 1 N N N N N N 78.459 -10.762 90.090 2.209   1.654  -3.391 OAT A1I58 35 
A1I58 OAV O4  O 0 1 N N N N N N 80.680 -6.250  89.421 0.575   -1.541 0.452  OAV A1I58 36 
A1I58 SBJ S1  S 0 1 Y N N N N N 77.813 -5.455  82.648 -8.505  -0.717 -1.095 SBJ A1I58 37 
A1I58 H1  H1  H 0 1 N N N N N N 79.519 -8.153  93.820 4.567   -1.446 -1.495 H1  A1I58 38 
A1I58 H2  H2  H 0 1 N N N N N N 79.483 -5.769  92.659 4.505   -2.326 1.429  H2  A1I58 39 
A1I58 H3  H3  H 0 1 N N N N N N 79.188 -5.979  94.418 3.884   -3.238 0.032  H3  A1I58 40 
A1I58 H4  H4  H 0 1 N N N N N N 81.668 -4.880  93.037 6.116   -4.073 0.686  H4  A1I58 41 
A1I58 H5  H5  H 0 1 N N N N N N 80.558 -4.050  94.180 6.181   -3.316 -0.923 H5  A1I58 42 
A1I58 H6  H6  H 0 1 N N N N N N 82.677 -4.714  95.273 6.939   -1.954 1.701  H6  A1I58 43 
A1I58 H7  H7  H 0 1 N N N N N N 81.267 -5.572  95.983 8.089   -2.595 0.503  H7  A1I58 44 
A1I58 H8  H8  H 0 1 N N N N N N 83.118 -7.154  95.580 7.250   -1.034 -1.200 H8  A1I58 45 
A1I58 H9  H9  H 0 1 N N N N N N 83.198 -6.649  93.858 7.695   -0.113 0.260  H9  A1I58 46 
A1I58 H10 H10 H 0 1 N N N N N N 81.816 -11.144 96.948 5.135   3.484  1.330  H10 A1I58 47 
A1I58 H11 H11 H 0 1 N N N N N N 83.579 -11.473 97.054 6.756   3.568  2.206  H11 A1I58 48 
A1I58 H12 H12 H 0 1 N N N N N N 84.006 -8.998  97.610 7.965   3.267  -0.004 H12 A1I58 49 
A1I58 H13 H13 H 0 1 N N N N N N 82.243 -8.670  97.504 6.344   3.183  -0.879 H13 A1I58 50 
A1I58 H14 H14 H 0 1 N N N N N N 81.123 -9.424  89.660 1.138   1.330  -0.481 H14 A1I58 51 
A1I58 H15 H15 H 0 1 N N N N N N 78.832 -8.011  88.280 -0.315  -0.388 -2.485 H15 A1I58 52 
A1I58 H16 H16 H 0 1 N N N N N N 79.451 -9.681  88.047 -0.157  1.398  -2.417 H16 A1I58 53 
A1I58 H17 H17 H 0 1 N N N N N N 77.135 -9.293  89.391 1.295   -0.016 -4.237 H17 A1I58 54 
A1I58 H18 H18 H 0 1 N N N N N N 77.885 -7.571  90.916 2.201   -1.646 -2.719 H18 A1I58 55 
A1I58 H19 H19 H 0 1 N N N N N N 78.133 -9.027  91.938 3.545   -0.468 -2.806 H19 A1I58 56 
A1I58 H20 H20 H 0 1 N N N N N N 82.717 -5.428  88.161 -1.738  -1.974 0.997  H20 A1I58 57 
A1I58 H21 H21 H 0 1 N N N N N N 84.721 -6.921  87.886 -0.595  -0.776 2.843  H21 A1I58 58 
A1I58 H22 H22 H 0 1 N N N N N N 84.097 -7.469  86.293 -1.855  0.482  2.806  H22 A1I58 59 
A1I58 H23 H23 H 0 1 N N N N N N 84.600 -5.759  86.522 -2.271  -1.181 3.285  H23 A1I58 60 
A1I58 H24 H24 H 0 1 N N N N N N 80.846 -7.755  85.982 -3.982  -2.687 1.066  H24 A1I58 61 
A1I58 H25 H25 H 0 1 N N N N N N 79.509 -7.135  84.002 -6.354  -2.241 0.592  H25 A1I58 62 
A1I58 H26 H26 H 0 1 N N N N N N 81.228 -3.221  84.108 -5.463  1.931  0.159  H26 A1I58 63 
A1I58 H27 H27 H 0 1 N N N N N N 82.559 -3.835  86.072 -3.097  1.464  0.642  H27 A1I58 64 
A1I58 H28 H28 H 0 1 N N N N N N 76.454 -4.862  80.611 -10.817 0.205  -1.132 H28 A1I58 65 
A1I58 H29 H29 H 0 1 N N N N N N 80.811 -2.748  80.254 -7.383  2.984  1.182  H29 A1I58 66 
A1I58 H30 H30 H 0 1 N N N N N N 81.086 -2.536  82.016 -8.496  2.294  2.387  H30 A1I58 67 
A1I58 H31 H31 H 0 1 N N N N N N 81.724 -3.990  81.176 -6.868  1.604  2.181  H31 A1I58 68 
A1I58 H32 H32 H 0 1 N N N N N N 82.392 -8.349  87.767 -1.450  0.728  -0.074 H32 A1I58 69 
A1I58 H33 H33 H 0 1 N N N N N N 77.813 -11.097 90.701 2.977   1.659  -3.978 H33 A1I58 70 
# 
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 
A1I58 NBH CBI DOUB Y N 1  
A1I58 NBH CBG SING Y N 2  
A1I58 CBI SBJ SING Y N 3  
A1I58 CBK CBG SING N N 4  
A1I58 CBG CBF DOUB Y N 5  
A1I58 SBJ CBF SING Y N 6  
A1I58 CBF CBC SING N N 7  
A1I58 CBC CBB DOUB Y N 8  
A1I58 CBC CBD SING Y N 9  
A1I58 CBB CBA SING Y N 10 
A1I58 CBD CBE DOUB Y N 11 
A1I58 CBA CAY DOUB Y N 12 
A1I58 CBE CAY SING Y N 13 
A1I58 CAY CAX SING N N 14 
A1I58 CAZ CAX SING N N 15 
A1I58 CAX NAW SING N N 16 
A1I58 NAW CAU SING N N 17 
A1I58 CAQ CAP SING N N 18 
A1I58 CAQ CAR SING N N 19 
A1I58 CAU OAV DOUB N N 20 
A1I58 CAU CAP SING N N 21 
A1I58 CAP NAO SING N N 22 
A1I58 CAR OAT SING N N 23 
A1I58 CAR CAS SING N N 24 
A1I58 NAO CAS SING N N 25 
A1I58 NAO C   SING N N 26 
A1I58 O   C   DOUB N N 27 
A1I58 C   CA  SING N N 28 
A1I58 CA  CB  SING N N 29 
A1I58 CA  N   SING N N 30 
A1I58 CB  CAA SING N N 31 
A1I58 CAA CAB SING N N 32 
A1I58 N   CAG SING N N 33 
A1I58 N   CAC SING N N 34 
A1I58 OAH CAG DOUB N N 35 
A1I58 CAG CAI SING N N 36 
A1I58 CAC CAB SING N N 37 
A1I58 FAL CAI SING N N 38 
A1I58 CAI CAJ SING N N 39 
A1I58 CAI CAK SING N N 40 
A1I58 CAJ CAK SING N N 41 
A1I58 CA  H1  SING N N 42 
A1I58 CB  H2  SING N N 43 
A1I58 CB  H3  SING N N 44 
A1I58 CAA H4  SING N N 45 
A1I58 CAA H5  SING N N 46 
A1I58 CAB H6  SING N N 47 
A1I58 CAB H7  SING N N 48 
A1I58 CAC H8  SING N N 49 
A1I58 CAC H9  SING N N 50 
A1I58 CAJ H10 SING N N 51 
A1I58 CAJ H11 SING N N 52 
A1I58 CAK H12 SING N N 53 
A1I58 CAK H13 SING N N 54 
A1I58 CAP H14 SING N N 55 
A1I58 CAQ H15 SING N N 56 
A1I58 CAQ H16 SING N N 57 
A1I58 CAR H17 SING N N 58 
A1I58 CAS H18 SING N N 59 
A1I58 CAS H19 SING N N 60 
A1I58 CAX H20 SING N N 61 
A1I58 CAZ H21 SING N N 62 
A1I58 CAZ H22 SING N N 63 
A1I58 CAZ H23 SING N N 64 
A1I58 CBA H24 SING N N 65 
A1I58 CBB H25 SING N N 66 
A1I58 CBD H26 SING N N 67 
A1I58 CBE H27 SING N N 68 
A1I58 CBI H28 SING N N 69 
A1I58 CBK H29 SING N N 70 
A1I58 CBK H30 SING N N 71 
A1I58 CBK H31 SING N N 72 
A1I58 NAW H32 SING N N 73 
A1I58 OAT H33 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 
A1I58 InChI            InChI                1.06  "InChI=1S/C27H33FN4O4S/c1-16(18-6-8-19(9-7-18)23-17(2)29-15-37-23)30-24(34)22-13-20(33)14-32(22)25(35)21-5-3-4-12-31(21)26(36)27(28)10-11-27/h6-9,15-16,20-22,33H,3-5,10-14H2,1-2H3,(H,30,34)/t16-,20+,21-,22-/m0/s1" 
A1I58 InChIKey         InChI                1.06  PMUQVDYDZIRJQF-AEMJNJESSA-N                                                                                                                                                                                           
A1I58 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C"                                                                                                                                 
A1I58 SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C"                                                                                                                                        
A1I58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4CCCCN4C(=O)C5(CC5)F)O"                                                                                                                                
A1I58 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C4CCCCN4C(=O)C5(CC5)F)O"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I58 
_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},4~{R})-1-[(2~{S})-1-(1-fluoranylcyclopropyl)carbonylpiperidin-2-yl]carbonyl-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I58 "Create component" 2025-03-17 PDBE 
A1I58 "Initial release"  2025-04-23 RCSB 
# 
