data_A1I57
# 
_chem_comp.id                                    A1I57 
_chem_comp.name                                  "(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{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 H35 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                        530.655 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I57 
_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        9QE4 
_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 
A1I57 N1  N1  N 0 1 N N N N N N -35.170 55.338 94.541 -5.435 0.509  0.282  N1  A1I57 1  
A1I57 N3  N2  N 0 1 N N N N N N -35.543 54.305 88.001 1.253  0.316  0.276  N3  A1I57 2  
A1I57 C4  C1  C 0 1 N N N N N N -38.018 56.749 95.640 -9.087 0.394  1.427  C4  A1I57 3  
A1I57 C5  C2  C 0 1 N N N N N N -37.723 58.135 95.144 -8.935 1.477  0.356  C5  A1I57 4  
A1I57 C6  C3  C 0 1 N N N N N N -34.384 55.003 92.096 -3.083 -0.054 0.079  C6  A1I57 5  
A1I57 C7  C4  C 0 1 N N S N N N -33.798 55.567 89.589 -0.830 -0.936 0.736  C7  A1I57 6  
A1I57 C8  C5  C 0 1 N N N N N N -32.466 55.949 88.826 -0.180 -2.334 0.658  C8  A1I57 7  
A1I57 C10 C6  C 0 1 N N N N N N -31.945 55.532 91.174 -2.392 -2.442 -0.273 C10 A1I57 8  
A1I57 C13 C7  C 0 1 Y N N N N N -35.176 52.719 85.993 3.504  0.966  -0.357 C13 A1I57 9  
A1I57 C15 C8  C 0 1 Y N N N N N -34.309 53.679 85.421 4.342  1.065  -1.453 C15 A1I57 10 
A1I57 C17 C9  C 0 1 Y N N N N N -33.469 52.123 83.642 6.199  0.392  -0.087 C17 A1I57 11 
A1I57 C20 C10 C 0 1 Y N N N N N -32.577 51.792 82.388 7.639  0.086  0.056  C20 A1I57 12 
A1I57 C21 C11 C 0 1 Y N N N N N -32.639 51.173 81.175 8.457  0.544  1.028  C21 A1I57 13 
A1I57 C22 C12 C 0 1 Y N N N N N -30.395 51.824 80.982 9.980  -0.668 -0.050 C22 A1I57 14 
A1I57 C24 C13 C 0 1 N N N N N N -33.886 53.152 94.016 -4.541 -0.037 -1.927 C24 A1I57 15 
A1I57 C26 C14 C 0 1 N N N N N N -32.858 52.536 93.004 -5.916 -0.438 -2.467 C26 A1I57 16 
A1I57 C1  C15 C 0 1 N N S N N N -34.073 54.740 93.683 -4.474 -0.337 -0.429 C1  A1I57 17 
A1I57 C11 C16 C 0 1 N N N N N N -34.406 54.311 88.835 -0.024 0.053  -0.066 C11 A1I57 18 
A1I57 C12 C17 C 0 1 N N S N N N -36.086 53.093 87.279 2.036  1.278  -0.503 C12 A1I57 19 
A1I57 C14 C18 C 0 1 N N N N N N -37.564 53.322 86.829 1.762  2.693  0.009  C14 A1I57 20 
A1I57 C16 C19 C 0 1 Y N N N N N -33.487 53.392 84.286 5.686  0.780  -1.326 C16 A1I57 21 
A1I57 C18 C20 C 0 1 Y N N N N N -34.350 51.162 84.229 5.348  0.290  1.013  C18 A1I57 22 
A1I57 C19 C21 C 0 1 Y N N N N N -35.177 51.439 85.366 4.006  0.577  0.873  C19 A1I57 23 
A1I57 C2  C22 C 0 1 N N N N N N -35.416 56.691 94.802 -6.721 0.121  0.394  C2  A1I57 24 
A1I57 C23 C23 C 0 1 N N N N N N -33.991 50.487 80.697 7.988  1.464  2.126  C23 A1I57 25 
A1I57 C25 C24 C 0 1 N N N N N N -33.362 52.988 95.466 -3.456 -0.833 -2.656 C25 A1I57 26 
A1I57 C27 C25 C 0 1 N N N N N N -35.252 52.416 93.847 -4.318 1.459  -2.158 C27 A1I57 27 
A1I57 C3  C26 C 0 1 N N N N N N -36.582 57.295 95.709 -7.709 0.988  1.130  C3  A1I57 28 
A1I57 C9  C27 C 0 1 N N R N N N -31.424 56.344 89.894 -1.405 -3.283 0.575  C9  A1I57 29 
A1I57 F1  F1  F 0 1 N N N N N N -36.169 57.650 96.953 -7.160 1.853  2.083  F1  A1I57 30 
A1I57 N2  N3  N 0 1 N N N N N N -33.452 55.340 91.041 -2.183 -1.052 0.172  N2  A1I57 31 
A1I57 N4  N4  N 0 1 Y N N N N N -31.373 51.204 80.387 9.697  0.119  0.934  N4  A1I57 32 
A1I57 O1  O1  O 0 1 N N N N N N -34.693 57.569 94.315 -7.083 -0.927 -0.099 O1  A1I57 33 
A1I57 O2  O2  O 0 1 N N N N N N -35.588 54.888 91.801 -2.774 1.074  0.403  O2  A1I57 34 
A1I57 O3  O3  O 0 1 N N N N N N -31.480 57.725 90.116 -1.939 -3.545 1.874  O3  A1I57 35 
A1I57 O4  O4  O 0 1 N N N N N N -33.773 53.263 89.046 -0.524 0.612  -1.019 O4  A1I57 36 
A1I57 S1  S1  S 0 1 Y N N N N N -30.908 52.437 82.562 8.591  -0.949 -1.005 S1  A1I57 37 
A1I57 H1  H1  H 0 1 N N N N N N -35.794 54.687 94.973 -5.146 1.346  0.677  H1  A1I57 38 
A1I57 H2  H2  H 0 1 N N N N N N -36.028 55.171 87.877 1.653  -0.131 1.038  H2  A1I57 39 
A1I57 H3  H3  H 0 1 N N N N N N -38.597 56.608 96.565 -9.566 0.677  2.364  H3  A1I57 40 
A1I57 H4  H4  H 0 1 N N N N N N -38.269 55.951 94.925 -9.280 -0.624 1.089  H4  A1I57 41 
A1I57 H5  H5  H 0 1 N N N N N N -37.762 58.350 94.066 -9.027 1.171  -0.686 H5  A1I57 42 
A1I57 H6  H6  H 0 1 N N N N N N -38.091 59.007 95.705 -9.314 2.472  0.590  H6  A1I57 43 
A1I57 H7  H7  H 0 1 N N N N N N -34.506 56.405 89.504 -0.888 -0.612 1.775  H7  A1I57 44 
A1I57 H8  H8  H 0 1 N N N N N N -32.103 55.087 88.247 0.438  -2.422 -0.235 H8  A1I57 45 
A1I57 H9  H9  H 0 1 N N N N N N -32.650 56.795 88.148 0.405  -2.537 1.555  H9  A1I57 46 
A1I57 H10 H10 H 0 1 N N N N N N -31.448 54.552 91.220 -2.161 -2.540 -1.333 H10 A1I57 47 
A1I57 H11 H11 H 0 1 N N N N N N -31.722 56.099 92.090 -3.419 -2.754 -0.079 H11 A1I57 48 
A1I57 H12 H12 H 0 1 N N N N N N -34.266 54.666 85.858 3.943  1.365  -2.411 H12 A1I57 49 
A1I57 H13 H13 H 0 1 N N N N N N -29.405 51.948 80.568 10.957 -1.087 -0.243 H13 A1I57 50 
A1I57 H14 H14 H 0 1 N N N N N N -32.726 51.466 93.221 -6.074 -1.503 -2.302 H14 A1I57 51 
A1I57 H15 H15 H 0 1 N N N N N N -33.236 52.658 91.978 -6.688 0.129  -1.948 H15 A1I57 52 
A1I57 H16 H16 H 0 1 N N N N N N -31.892 53.052 93.103 -5.963 -0.224 -3.534 H16 A1I57 53 
A1I57 H17 H17 H 0 1 N N N N N N -33.123 55.241 93.920 -4.716 -1.386 -0.257 H17 A1I57 54 
A1I57 H18 H18 H 0 1 N N N N N N -36.064 52.232 87.963 1.754  1.210  -1.554 H18 A1I57 55 
A1I57 H19 H19 H 0 1 N N N N N N -38.179 53.576 87.705 2.345  3.408  -0.571 H19 A1I57 56 
A1I57 H20 H20 H 0 1 N N N N N N -37.602 54.147 86.103 0.701  2.918  -0.097 H20 A1I57 57 
A1I57 H21 H21 H 0 1 N N N N N N -37.951 52.404 86.362 2.045  2.761  1.059  H21 A1I57 58 
A1I57 H22 H22 H 0 1 N N N N N N -32.851 54.175 83.900 6.339  0.856  -2.182 H22 A1I57 59 
A1I57 H23 H23 H 0 1 N N N N N N -34.395 50.175 83.792 5.739  -0.009 1.974  H23 A1I57 60 
A1I57 H24 H24 H 0 1 N N N N N N -35.815 50.660 85.757 3.346  0.499  1.724  H24 A1I57 61 
A1I57 H25 H25 H 0 1 N N N N N N -33.845 50.043 79.701 7.555  0.875  2.933  H25 A1I57 62 
A1I57 H26 H26 H 0 1 N N N N N N -34.275 49.700 81.411 8.834  2.036  2.507  H26 A1I57 63 
A1I57 H27 H27 H 0 1 N N N N N N -34.788 51.243 80.648 7.236  2.148  1.731  H27 A1I57 64 
A1I57 H28 H28 H 0 1 N N N N N N -34.087 53.422 96.170 -3.453 -0.561 -3.711 H28 A1I57 65 
A1I57 H29 H29 H 0 1 N N N N N N -33.229 51.919 95.689 -2.483 -0.605 -2.220 H29 A1I57 66 
A1I57 H30 H30 H 0 1 N N N N N N -32.397 53.506 95.568 -3.658 -1.899 -2.556 H30 A1I57 67 
A1I57 H31 H31 H 0 1 N N N N N N -35.985 52.837 94.551 -4.366 1.673  -3.226 H31 A1I57 68 
A1I57 H32 H32 H 0 1 N N N N N N -35.615 52.548 92.817 -5.091 2.026  -1.639 H32 A1I57 69 
A1I57 H33 H33 H 0 1 N N N N N N -35.119 51.344 94.054 -3.339 1.744  -1.774 H33 A1I57 70 
A1I57 H34 H34 H 0 1 N N N N N N -30.421 55.994 89.609 -1.146 -4.212 0.067  H34 A1I57 71 
A1I57 H35 H35 H 0 1 N N N N N N -30.838 57.967 90.773 -2.706 -4.133 1.872  H35 A1I57 72 
# 
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 
A1I57 N4  C22 DOUB Y N 1  
A1I57 N4  C21 SING Y N 2  
A1I57 C23 C21 SING N N 3  
A1I57 C22 S1  SING Y N 4  
A1I57 C21 C20 DOUB Y N 5  
A1I57 C20 S1  SING Y N 6  
A1I57 C20 C17 SING N N 7  
A1I57 C17 C18 DOUB Y N 8  
A1I57 C17 C16 SING Y N 9  
A1I57 C18 C19 SING Y N 10 
A1I57 C16 C15 DOUB Y N 11 
A1I57 C19 C13 DOUB Y N 12 
A1I57 C15 C13 SING Y N 13 
A1I57 C13 C12 SING N N 14 
A1I57 C14 C12 SING N N 15 
A1I57 C12 N3  SING N N 16 
A1I57 N3  C11 SING N N 17 
A1I57 C8  C7  SING N N 18 
A1I57 C8  C9  SING N N 19 
A1I57 C11 O4  DOUB N N 20 
A1I57 C11 C7  SING N N 21 
A1I57 C7  N2  SING N N 22 
A1I57 C9  O3  SING N N 23 
A1I57 C9  C10 SING N N 24 
A1I57 N2  C10 SING N N 25 
A1I57 N2  C6  SING N N 26 
A1I57 O2  C6  DOUB N N 27 
A1I57 C6  C1  SING N N 28 
A1I57 C26 C24 SING N N 29 
A1I57 C1  C24 SING N N 30 
A1I57 C1  N1  SING N N 31 
A1I57 C27 C24 SING N N 32 
A1I57 C24 C25 SING N N 33 
A1I57 O1  C2  DOUB N N 34 
A1I57 N1  C2  SING N N 35 
A1I57 C2  C3  SING N N 36 
A1I57 C5  C4  SING N N 37 
A1I57 C5  C3  SING N N 38 
A1I57 C4  C3  SING N N 39 
A1I57 C3  F1  SING N N 40 
A1I57 N1  H1  SING N N 41 
A1I57 N3  H2  SING N N 42 
A1I57 C4  H3  SING N N 43 
A1I57 C4  H4  SING N N 44 
A1I57 C5  H5  SING N N 45 
A1I57 C5  H6  SING N N 46 
A1I57 C7  H7  SING N N 47 
A1I57 C8  H8  SING N N 48 
A1I57 C8  H9  SING N N 49 
A1I57 C10 H10 SING N N 50 
A1I57 C10 H11 SING N N 51 
A1I57 C15 H12 SING N N 52 
A1I57 C22 H13 SING N N 53 
A1I57 C26 H14 SING N N 54 
A1I57 C26 H15 SING N N 55 
A1I57 C26 H16 SING N N 56 
A1I57 C1  H17 SING N N 57 
A1I57 C12 H18 SING N N 58 
A1I57 C14 H19 SING N N 59 
A1I57 C14 H20 SING N N 60 
A1I57 C14 H21 SING N N 61 
A1I57 C16 H22 SING N N 62 
A1I57 C18 H23 SING N N 63 
A1I57 C19 H24 SING N N 64 
A1I57 C23 H25 SING N N 65 
A1I57 C23 H26 SING N N 66 
A1I57 C23 H27 SING N N 67 
A1I57 C25 H28 SING N N 68 
A1I57 C25 H29 SING N N 69 
A1I57 C25 H30 SING N N 70 
A1I57 C27 H31 SING N N 71 
A1I57 C27 H32 SING N N 72 
A1I57 C27 H33 SING N N 73 
A1I57 C9  H34 SING N N 74 
A1I57 O3  H35 SING N N 75 
# 
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 
A1I57 InChI            InChI                1.06  "InChI=1S/C27H35FN4O4S/c1-15(17-6-8-18(9-7-17)21-16(2)29-14-37-21)30-23(34)20-12-19(33)13-32(20)24(35)22(26(3,4)5)31-25(36)27(28)10-11-27/h6-9,14-15,19-20,22,33H,10-13H2,1-5H3,(H,30,34)(H,31,36)/t15-,19+,20-,22+/m0/s1" 
A1I57 InChIKey         InChI                1.06  ZRMSBIXNCRBFTI-CDYWNXMYSA-N                                                                                                                                                                                                
A1I57 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C"                                                                                                                                  
A1I57 SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C"                                                                                                                                         
A1I57 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](C(C)(C)C)NC(=O)C4(CC4)F)O"                                                                                                                                  
A1I57 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1I57 
_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})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{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 
A1I57 "Create component" 2025-03-17 PDBE 
A1I57 "Initial release"  2025-04-23 RCSB 
# 
