data_A1IUG
# 
_chem_comp.id                                    A1IUG 
_chem_comp.name                                  "1-[azanyl-oxidanylidene-[2-(2-oxidanylpropan-2-yl)-1,3-thiazol-5-yl]-$l^{6}-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DFV890 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-19 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        420.549 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUG 
_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        9HG4 
_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 
A1IUG C1   C1  C 0 1 N N N N N N -15.893 -38.392 -9.235  -4.195 2.121  -2.061 C1   A1IUG 1  
A1IUG C2   C2  C 0 1 N N N N N N -14.871 -39.018 -8.290  -3.547 2.031  -0.678 C2   A1IUG 2  
A1IUG C3   C3  C 0 1 N N N N N N -14.971 -40.541 -8.306  -2.639 3.243  -0.460 C3   A1IUG 3  
A1IUG C14  C4  C 0 1 N N N N N N -17.076 -34.985 -4.061  1.106  -1.938 -0.051 C14  A1IUG 4  
A1IUG C17  C5  C 0 1 Y N N N N N -19.191 -33.651 -4.034  1.924  0.208  0.503  C17  A1IUG 5  
A1IUG C18  C6  C 0 1 Y N N N N N -19.904 -34.097 -5.157  1.482  1.500  0.817  C18  A1IUG 6  
A1IUG C19  C7  C 0 1 N N N N N N -19.847 -35.449 -5.816  0.190  1.969  1.452  C19  A1IUG 7  
A1IUG C20  C8  C 0 1 N N N N N N -21.053 -35.437 -6.760  0.107  3.477  1.133  C20  A1IUG 8  
A1IUG C21  C9  C 0 1 N N N N N N -21.454 -33.970 -6.953  1.593  3.860  0.966  C21  A1IUG 9  
A1IUG C22  C10 C 0 1 Y N N N N N -20.840 -33.271 -5.771  2.286  2.583  0.539  C22  A1IUG 10 
A1IUG C23  C11 C 0 1 Y N N N N N -21.093 -32.001 -5.268  3.529  2.388  -0.051 C23  A1IUG 11 
A1IUG C24  C12 C 0 1 Y N N N N N -20.404 -31.552 -4.149  3.974  1.109  -0.365 C24  A1IUG 12 
A1IUG C25  C13 C 0 1 Y N N N N N -19.470 -32.374 -3.523  3.178  0.020  -0.092 C25  A1IUG 13 
A1IUG C26  C14 C 0 1 N N N N N N -18.944 -31.746 -2.261  3.879  -1.250 -0.524 C26  A1IUG 14 
A1IUG C27  C15 C 0 1 N N N N N N -19.812 -30.497 -2.092  5.362  -0.857 -0.689 C27  A1IUG 15 
A1IUG C28  C16 C 0 1 N N N N N N -20.497 -30.231 -3.437  5.270  0.652  -1.001 C28  A1IUG 16 
A1IUG O4   O1  O 0 1 N N N N N N -13.551 -38.634 -8.721  -4.565 2.012  0.325  O4   A1IUG 17 
A1IUG C5   C17 C 0 1 Y N N N N N -15.107 -38.512 -6.877  -2.729 0.768  -0.587 C5   A1IUG 18 
A1IUG N6   N1  N 0 1 Y N N N N N -16.024 -38.962 -6.068  -1.732 0.478  -1.352 N6   A1IUG 19 
A1IUG C7   C18 C 0 1 Y N N N N N -16.021 -38.239 -4.899  -1.123 -0.671 -1.137 C7   A1IUG 20 
A1IUG C8   C19 C 0 1 Y N N N N N -15.099 -37.251 -4.842  -1.637 -1.390 -0.134 C8   A1IUG 21 
A1IUG S9   S1  S 0 1 Y N N N N N -14.158 -37.145 -6.243  -2.984 -0.484 0.549  S9   A1IUG 22 
A1IUG S10  S2  S 0 1 N N R N N N -14.857 -36.102 -3.542  -1.063 -2.964 0.413  S10  A1IUG 23 
A1IUG N11  N2  N 0 1 N N N N N N -14.000 -34.888 -4.089  -1.756 -4.154 -0.506 N11  A1IUG 24 
A1IUG O12  O2  O 0 1 N N N N N N -14.080 -36.793 -2.557  -1.418 -3.150 1.776  O12  A1IUG 25 
A1IUG N13  N3  N 0 1 N N N N N N -16.262 -35.671 -3.154  0.423  -3.028 0.273  N13  A1IUG 26 
A1IUG O15  O3  O 0 1 N N N N N N -16.837 -34.881 -5.273  1.719  -1.893 -1.105 O15  A1IUG 27 
A1IUG N16  N4  N 0 1 N N N N N N -18.158 -34.445 -3.462  1.124  -0.881 0.785  N16  A1IUG 28 
A1IUG H1B  H1  H 0 1 N N N N N N -15.799 -37.296 -9.204  -3.418 2.135  -2.826 H1B  A1IUG 29 
A1IUG H1A  H2  H 0 1 N N N N N N -15.710 -38.747 -10.260 -4.841 1.257  -2.216 H1A  A1IUG 30 
A1IUG H1C  H3  H 0 1 N N N N N N -16.907 -38.682 -8.922  -4.786 3.034  -2.127 H1C  A1IUG 31 
A1IUG H3B  H4  H 0 1 N N N N N N -14.225 -40.965 -7.618  -3.231 4.156  -0.526 H3B  A1IUG 32 
A1IUG H3C  H5  H 0 1 N N N N N N -15.979 -40.846 -7.987  -2.178 3.179  0.525  H3C  A1IUG 33 
A1IUG H3A  H6  H 0 1 N N N N N N -14.782 -40.910 -9.325  -1.863 3.257  -1.225 H3A  A1IUG 34 
A1IUG H19B H7  H 0 0 N N N N N N -18.909 -35.574 -6.377  -0.659 1.442  1.016  H19B A1IUG 35 
A1IUG H19A H8  H 0 0 N N N N N N -19.938 -36.254 -5.071  0.220  1.811  2.531  H19A A1IUG 36 
A1IUG H20B H9  H 0 0 N N N N N N -20.781 -35.885 -7.727  -0.444 3.647  0.208  H20B A1IUG 37 
A1IUG H20A H10 H 0 0 N N N N N N -21.886 -36.001 -6.316  -0.344 4.024  1.961  H20A A1IUG 38 
A1IUG H21B H11 H 0 0 N N N N N N -21.049 -33.574 -7.896  1.702  4.625  0.198  H21B A1IUG 39 
A1IUG H21A H12 H 0 0 N N N N N N -22.548 -33.859 -6.949  2.001  4.212  1.913  H21A A1IUG 40 
A1IUG H23  H13 H 0 1 N N N N N N -21.823 -31.365 -5.746  4.156  3.240  -0.268 H23  A1IUG 41 
A1IUG H26A H14 H 0 0 N N N N N N -19.063 -32.426 -1.405  3.775  -2.019 0.241  H26A A1IUG 42 
A1IUG H26B H15 H 0 0 N N N N N N -17.883 -31.475 -2.369  3.474  -1.603 -1.473 H26B A1IUG 43 
A1IUG H27A H16 H 0 0 N N N N N N -20.568 -30.667 -1.312  5.914  -1.027 0.236  H27A A1IUG 44 
A1IUG H27B H17 H 0 0 N N N N N N -19.184 -29.638 -1.813  5.818  -1.398 -1.518 H27B A1IUG 45 
A1IUG H28A H18 H 0 0 N N N N N N -21.547 -29.936 -3.292  5.240  0.812  -2.079 H28A A1IUG 46 
A1IUG H28B H19 H 0 0 N N N N N N -19.970 -29.445 -3.997  6.115  1.183  -0.562 H28B A1IUG 47 
A1IUG H4   H20 H 0 1 N N N N N N -12.904 -39.017 -8.141  -4.226 1.956  1.229  H4   A1IUG 48 
A1IUG H7   H21 H 0 1 N N N N N N -16.703 -38.444 -4.087  -0.280 -1.005 -1.722 H7   A1IUG 49 
A1IUG H11B H22 H 0 0 N N N N N N -13.855 -34.224 -3.355  -1.280 -4.984 -0.664 H11B A1IUG 50 
A1IUG H11A H23 H 0 0 N N N N N N -13.116 -35.224 -4.414  -2.638 -4.021 -0.886 H11A A1IUG 51 
A1IUG H16  H24 H 0 1 N N N N N N -18.246 -34.628 -2.483  0.575  -0.886 1.584  H16  A1IUG 52 
# 
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 
A1IUG C1  C2   SING N N 1  
A1IUG C2  C3   SING N N 2  
A1IUG C2  O4   SING N N 3  
A1IUG C2  C5   SING N N 4  
A1IUG C5  N6   DOUB Y N 5  
A1IUG N6  C7   SING Y N 6  
A1IUG C7  C8   DOUB Y N 7  
A1IUG C8  S9   SING Y N 8  
A1IUG C5  S9   SING Y N 9  
A1IUG S10 C8   SING N N 10 
A1IUG S10 N11  SING N N 11 
A1IUG S10 O12  DOUB N N 12 
A1IUG S10 N13  DOUB N N 13 
A1IUG N13 C14  SING N N 14 
A1IUG C14 O15  DOUB N N 15 
A1IUG C14 N16  SING N N 16 
A1IUG N16 C17  SING N N 17 
A1IUG C17 C18  DOUB Y N 18 
A1IUG C18 C19  SING N N 19 
A1IUG C19 C20  SING N N 20 
A1IUG C20 C21  SING N N 21 
A1IUG C21 C22  SING N N 22 
A1IUG C18 C22  SING Y N 23 
A1IUG C22 C23  DOUB Y N 24 
A1IUG C23 C24  SING Y N 25 
A1IUG C24 C25  DOUB Y N 26 
A1IUG C17 C25  SING Y N 27 
A1IUG C25 C26  SING N N 28 
A1IUG C26 C27  SING N N 29 
A1IUG C27 C28  SING N N 30 
A1IUG C24 C28  SING N N 31 
A1IUG C1  H1B  SING N N 32 
A1IUG C1  H1A  SING N N 33 
A1IUG C1  H1C  SING N N 34 
A1IUG C3  H3B  SING N N 35 
A1IUG C3  H3C  SING N N 36 
A1IUG C3  H3A  SING N N 37 
A1IUG C19 H19B SING N N 38 
A1IUG C19 H19A SING N N 39 
A1IUG C20 H20B SING N N 40 
A1IUG C20 H20A SING N N 41 
A1IUG C21 H21B SING N N 42 
A1IUG C21 H21A SING N N 43 
A1IUG C23 H23  SING N N 44 
A1IUG C26 H26A SING N N 45 
A1IUG C26 H26B SING N N 46 
A1IUG C27 H27A SING N N 47 
A1IUG C27 H27B SING N N 48 
A1IUG C28 H28A SING N N 49 
A1IUG C28 H28B SING N N 50 
A1IUG O4  H4   SING N N 51 
A1IUG C7  H7   SING N N 52 
A1IUG N11 H11B SING N N 53 
A1IUG N11 H11A SING N N 54 
A1IUG N16 H16  SING N N 55 
# 
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 
A1IUG InChI            InChI                1.06  "InChI=1S/C19H24N4O3S2/c1-19(2,25)17-21-10-15(27-17)28(20,26)23-18(24)22-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10,25H,3-8H2,1-2H3,(H3,20,22,23,24,26)/t28-/m1/s1" 
A1IUG InChIKey         InChI                1.06  LHVWNNYPUDZLSH-MUUNZHRXSA-N                                                                                                                                          
A1IUG SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)c1sc(cn1)[S@](N)(=O)=NC(=O)Nc2c3CCCc3cc4CCCc24"                                                                                                             
A1IUG SMILES           CACTVS               3.385 "CC(C)(O)c1sc(cn1)[S](N)(=O)=NC(=O)Nc2c3CCCc3cc4CCCc24"                                                                                                              
A1IUG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ncc(s1)[S@@](=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)(=O)N)O"                                                                                                          
A1IUG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ncc(s1)S(=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)(=O)N)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IUG 
_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-[azanyl-oxidanylidene-[2-(2-oxidanylpropan-2-yl)-1,3-thiazol-5-yl]-$l^{6}-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUG "Create component" 2024-11-19 PDBE 
A1IUG "Initial release"  2025-03-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IUG 
_pdbx_chem_comp_synonyms.name         DFV890 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
