data_A1ISG
# 
_chem_comp.id                                    A1ISG 
_chem_comp.name                                  "(E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4S)-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 F6 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-23 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        553.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISG 
_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        9H4O 
_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 
A1ISG C1  C1  C 0 1 N N N N N N -19.531 4.368 -20.834 -3.497 -1.890 -0.718 C1  A1ISG 1  
A1ISG C2  C2  C 0 1 N N N N N N -19.533 4.965 -19.401 -4.155 -3.249 -0.475 C2  A1ISG 2  
A1ISG C3  C3  C 0 1 N N N N N N -20.595 4.197 -18.573 -5.503 -3.046 0.221  C3  A1ISG 3  
A1ISG C14 C4  C 0 1 Y N N N N N -24.499 3.586 -24.212 1.016  -0.727 0.132  C14 A1ISG 4  
A1ISG C16 C5  C 0 1 Y N N N N N -26.562 4.312 -25.312 3.332  -1.363 -0.412 C16 A1ISG 5  
A1ISG C17 C6  C 0 1 Y N N N N N -26.596 3.017 -24.971 2.562  -1.023 -1.448 C17 A1ISG 6  
A1ISG C19 C7  C 0 1 N N N N N N -27.681 5.059 -26.014 4.776  -1.787 -0.485 C19 A1ISG 7  
A1ISG C21 C8  C 0 1 N N N N N N -26.640 4.816 -28.366 6.159  -0.054 0.890  C21 A1ISG 8  
A1ISG C22 C9  C 0 1 N N S N N N -27.171 4.068 -29.637 6.992  1.162  0.442  C22 A1ISG 9  
A1ISG C24 C10 C 0 1 N N N N N N -28.758 3.917 -27.929 6.075  0.139  -1.392 C24 A1ISG 10 
A1ISG C26 C11 C 0 1 N N N N N N -26.248 2.836 -29.858 8.459  0.985  0.840  C26 A1ISG 11 
A1ISG C30 C12 C 0 1 N N N N N N -19.290 4.411 -24.701 -4.467 1.670  -0.167 C30 A1ISG 12 
A1ISG C4  C13 C 0 1 N N N N N N -22.033 4.281 -19.128 -5.285 -2.338 1.559  C4  A1ISG 13 
A1ISG C5  C14 C 0 1 N N N N N N -22.120 4.004 -20.641 -4.626 -0.979 1.316  C5  A1ISG 14 
A1ISG C6  C15 C 0 1 N N N N N N -20.940 4.605 -21.459 -3.278 -1.182 0.621  C6  A1ISG 15 
A1ISG F7  F1  F 0 1 N N N N N N -20.625 4.684 -17.333 -6.105 -4.289 0.443  F7  A1ISG 16 
A1ISG F8  F2  F 0 1 N N N N N N -20.257 2.907 -18.426 -6.333 -2.264 -0.591 F8  A1ISG 17 
A1ISG C9  C16 C 0 1 N N S N N N -21.001 4.172 -22.949 -2.619 0.177  0.378  C9  A1ISG 18 
A1ISG C10 C17 C 0 1 N N N N N N -22.353 4.405 -23.567 -1.230 -0.028 -0.168 C10 A1ISG 19 
A1ISG N11 N1  N 0 1 N N N N N N -19.992 4.936 -23.680 -3.415 0.940  -0.588 N11 A1ISG 20 
A1ISG N12 N2  N 0 1 N N N N N N -23.268 3.419 -23.648 -0.234 -0.414 0.654  N12 A1ISG 21 
A1ISG O13 O1  O 0 1 N N N N N N -22.560 5.514 -24.020 -1.008 0.153  -1.346 O13 A1ISG 22 
A1ISG S15 S1  S 0 1 Y N N N N N -25.049 5.097 -24.895 2.365  -1.229 1.054  S15 A1ISG 23 
A1ISG N18 N3  N 0 1 Y N N N N N -25.350 2.670 -24.339 1.326  -0.687 -1.126 N18 A1ISG 24 
A1ISG N20 N4  N 0 1 N N N N N N -27.715 4.601 -27.408 5.637  -0.607 -0.368 N20 A1ISG 25 
A1ISG N23 N5  N 0 1 N N N N N N -28.494 3.619 -29.215 6.851  1.166  -1.022 N23 A1ISG 26 
A1ISG O25 O2  O 0 1 N N N N N N -29.788 3.614 -27.344 5.792  -0.095 -2.551 O25 A1ISG 27 
A1ISG F27 F3  F 0 1 N N N N N N -26.592 2.118 -30.971 8.971  -0.165 0.230  F27 A1ISG 28 
A1ISG F28 F4  F 0 1 N N N N N N -24.959 3.283 -29.991 9.193  2.101  0.422  F28 A1ISG 29 
A1ISG F29 F5  F 0 1 N N N N N N -26.313 2.016 -28.762 8.553  0.859  2.230  F29 A1ISG 30 
A1ISG C31 C18 C 0 1 N N N N N N -18.259 5.281 -25.325 -5.267 2.436  -1.137 C31 A1ISG 31 
A1ISG O32 O3  O 0 1 N N N N N N -19.467 3.260 -25.054 -4.756 1.696  1.014  O32 A1ISG 32 
A1ISG C33 C19 C 0 1 N N N N N N -17.531 5.134 -26.428 -6.381 3.051  -0.744 C33 A1ISG 33 
A1ISG F34 F6  F 0 1 N N N N N N -18.006 6.415 -24.696 -4.871 2.516  -2.427 F34 A1ISG 34 
A1ISG C35 C20 C 0 1 N N N N N N -17.541 4.027 -27.429 -6.917 2.823  0.646  C35 A1ISG 35 
A1ISG C36 C21 C 0 1 N N N N N N -17.763 4.560 -28.884 -6.878 4.002  1.620  C36 A1ISG 36 
A1ISG C37 C22 C 0 1 N N N N N N -16.372 4.055 -28.450 -8.212 3.540  1.030  C37 A1ISG 37 
A1ISG H1  H1  H 0 1 N N N N N N -18.764 4.866 -21.445 -2.536 -2.035 -1.213 H1  A1ISG 38 
A1ISG H2  H2  H 0 1 N N N N N N -19.320 3.289 -20.788 -4.143 -1.281 -1.350 H2  A1ISG 39 
A1ISG H3  H3  H 0 1 N N N N N N -18.540 4.843 -18.943 -4.311 -3.753 -1.428 H3  A1ISG 40 
A1ISG H4  H4  H 0 1 N N N N N N -19.790 6.034 -19.441 -3.509 -3.858 0.157  H4  A1ISG 41 
A1ISG H5  H5  H 0 1 N N N N N N -27.423 2.344 -25.142 2.920  -1.022 -2.467 H5  A1ISG 42 
A1ISG H6  H6  H 0 1 N N N N N N -28.642 4.842 -25.524 4.994  -2.477 0.330  H6  A1ISG 43 
A1ISG H7  H7  H 0 1 N N N N N N -27.488 6.141 -25.980 4.963  -2.280 -1.439 H7  A1ISG 44 
A1ISG H8  H8  H 0 1 N N N N N N -26.493 5.888 -28.567 6.791  -0.784 1.396  H8  A1ISG 45 
A1ISG H9  H9  H 0 1 N N N N N N -25.696 4.377 -28.011 5.343  0.260  1.540  H9  A1ISG 46 
A1ISG H10 H10 H 0 1 N N N N N N -27.193 4.727 -30.517 6.587  2.081  0.867  H10 A1ISG 47 
A1ISG H11 H11 H 0 1 N N N N N N -22.654 3.541 -18.601 -6.245 -2.193 2.054  H11 A1ISG 48 
A1ISG H12 H12 H 0 1 N N N N N N -22.423 5.291 -18.935 -4.639 -2.947 2.191  H12 A1ISG 49 
A1ISG H13 H13 H 0 1 N N N N N N -22.129 2.915 -20.794 -5.272 -0.369 0.684  H13 A1ISG 50 
A1ISG H14 H14 H 0 1 N N N N N N -23.059 4.435 -21.019 -4.471 -0.474 2.270  H14 A1ISG 51 
A1ISG H15 H15 H 0 1 N N N N N N -21.093 5.694 -21.454 -2.632 -1.791 1.253  H15 A1ISG 52 
A1ISG H16 H16 H 0 1 N N N N N N -20.763 3.100 -23.007 -2.563 0.727  1.317  H16 A1ISG 53 
A1ISG H17 H17 H 0 1 N N N N N N -19.817 5.883 -23.412 -3.185 0.919  -1.530 H17 A1ISG 54 
A1ISG H18 H18 H 0 1 N N N N N N -23.033 2.521 -23.276 -0.389 -0.473 1.610  H18 A1ISG 55 
A1ISG H19 H19 H 0 1 N N N N N N -29.135 3.142 -29.816 7.256  1.809  -1.624 H19 A1ISG 56 
A1ISG H20 H20 H 0 1 N N N N N N -16.831 5.931 -26.629 -6.900 3.713  -1.421 H20 A1ISG 57 
A1ISG H21 H21 H 0 1 N N N N N N -17.978 3.054 -27.160 -6.752 1.826  1.055  H21 A1ISG 58 
A1ISG H22 H22 H 0 1 N N N N N N -18.362 3.976 -29.598 -6.689 3.781  2.670  H22 A1ISG 59 
A1ISG H23 H23 H 0 1 N N N N N N -17.929 5.633 -29.057 -6.465 4.943  1.255  H23 A1ISG 60 
A1ISG H24 H24 H 0 1 N N N N N N -15.546 4.770 -28.318 -8.677 4.177  0.277  H24 A1ISG 61 
A1ISG H25 H25 H 0 1 N N N N N N -15.979 3.112 -28.859 -8.901 3.015  1.692  H25 A1ISG 62 
# 
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 
A1ISG C1  C2  SING N N 1  
A1ISG C1  C6  SING N N 2  
A1ISG C2  C3  SING N N 3  
A1ISG C3  C4  SING N N 4  
A1ISG C3  F7  SING N N 5  
A1ISG C3  F8  SING N N 6  
A1ISG C4  C5  SING N N 7  
A1ISG C5  C6  SING N N 8  
A1ISG C6  C9  SING N N 9  
A1ISG C9  C10 SING N N 10 
A1ISG C9  N11 SING N N 11 
A1ISG C10 N12 SING N N 12 
A1ISG C10 O13 DOUB N N 13 
A1ISG N11 C30 SING N N 14 
A1ISG N12 C14 SING N N 15 
A1ISG C14 S15 SING Y N 16 
A1ISG C14 N18 DOUB Y N 17 
A1ISG S15 C16 SING Y N 18 
A1ISG C16 C17 DOUB Y N 19 
A1ISG C16 C19 SING N N 20 
A1ISG C17 N18 SING Y N 21 
A1ISG C19 N20 SING N N 22 
A1ISG N20 C21 SING N N 23 
A1ISG N20 C24 SING N N 24 
A1ISG C21 C22 SING N N 25 
A1ISG C22 N23 SING N N 26 
A1ISG C22 C26 SING N N 27 
A1ISG N23 C24 SING N N 28 
A1ISG C24 O25 DOUB N N 29 
A1ISG C26 F27 SING N N 30 
A1ISG C26 F28 SING N N 31 
A1ISG C26 F29 SING N N 32 
A1ISG C30 C31 SING N N 33 
A1ISG C30 O32 DOUB N N 34 
A1ISG C31 C33 DOUB N E 35 
A1ISG C31 F34 SING N N 36 
A1ISG C33 C35 SING N N 37 
A1ISG C35 C36 SING N N 38 
A1ISG C35 C37 SING N N 39 
A1ISG C36 C37 SING N N 40 
A1ISG C1  H1  SING N N 41 
A1ISG C1  H2  SING N N 42 
A1ISG C2  H3  SING N N 43 
A1ISG C2  H4  SING N N 44 
A1ISG C17 H5  SING N N 45 
A1ISG C19 H6  SING N N 46 
A1ISG C19 H7  SING N N 47 
A1ISG C21 H8  SING N N 48 
A1ISG C21 H9  SING N N 49 
A1ISG C22 H10 SING N N 50 
A1ISG C4  H11 SING N N 51 
A1ISG C4  H12 SING N N 52 
A1ISG C5  H13 SING N N 53 
A1ISG C5  H14 SING N N 54 
A1ISG C6  H15 SING N N 55 
A1ISG C9  H16 SING N N 56 
A1ISG N11 H17 SING N N 57 
A1ISG N12 H18 SING N N 58 
A1ISG N23 H19 SING N N 59 
A1ISG C33 H20 SING N N 60 
A1ISG C35 H21 SING N N 61 
A1ISG C36 H22 SING N N 62 
A1ISG C36 H23 SING N N 63 
A1ISG C37 H24 SING N N 64 
A1ISG C37 H25 SING N N 65 
# 
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 
A1ISG InChI            InChI                1.06  "InChI=1S/C22H25F6N5O3S/c23-14(7-11-1-2-11)17(34)31-16(12-3-5-21(24,25)6-4-12)18(35)32-19-29-8-13(37-19)9-33-10-15(22(26,27)28)30-20(33)36/h7-8,11-12,15-16H,1-6,9-10H2,(H,30,36)(H,31,34)(H,29,32,35)/b14-7+/t15-,16-/m0/s1" 
A1ISG InChIKey         InChI                1.06  RAUBJNYJWUUXAZ-JEYQBLLFSA-N                                                                                                                                                                                                   
A1ISG SMILES_CANONICAL CACTVS               3.385 "FC(=C/C1CC1)/C(=O)N[C@@H](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C[C@H](NC4=O)C(F)(F)F)cn3"                                                                                                                                            
A1ISG SMILES           CACTVS               3.385 "FC(=CC1CC1)C(=O)N[CH](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C[CH](NC4=O)C(F)(F)F)cn3"                                                                                                                                                 
A1ISG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)NC(=O)[C@H](C2CCC(CC2)(F)F)NC(=O)/C(=C\C3CC3)/F)CN4C[C@H](NC4=O)C(F)(F)F"                                                                                                                                          
A1ISG SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(sc(n1)NC(=O)C(C2CCC(CC2)(F)F)NC(=O)C(=CC3CC3)F)CN4CC(NC4=O)C(F)(F)F"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ISG 
_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        "(~{E})-~{N}-[(1~{S})-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ISG "Create component" 2024-10-23 PDBE 
A1ISG "Initial release"  2025-01-22 RCSB 
# 
