data_5YU
#

_chem_comp.id                                   5YU
_chem_comp.name                                 "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H20 F N5 O2 S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-27
_chem_comp.pdbx_modified_date                   2021-08-20
_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                       489.609
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5YU
_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       7RIU
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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.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
5YU  C1   C1   C  0  1  N  N  N  -20.007  -11.657  -26.401   2.506  -4.579  -1.043  C1   5YU   1  
5YU  C2   C2   C  0  1  N  N  N  -19.693  -10.634  -25.332   3.097  -3.910   0.199  C2   5YU   2  
5YU  C3   C3   C  0  1  N  N  N  -19.683   -9.274  -25.988   2.363  -4.409   1.445  C3   5YU   3  
5YU  C4   C4   C  0  1  N  N  N  -20.780  -10.648  -24.294   4.583  -4.260   0.308  C4   5YU   4  
5YU  C5   C5   C  0  1  Y  N  N  -18.361  -10.874  -24.723   2.940  -2.415   0.087  C5   5YU   5  
5YU  C6   C6   C  0  1  Y  N  N  -16.631  -10.740  -23.360   1.837  -0.487  -0.108  C6   5YU   6  
5YU  C7   C7   C  0  1  Y  N  N  -16.091  -11.615  -24.277   3.106   0.040  -0.069  C7   5YU   7  
5YU  C8   C8   C  0  1  Y  N  N  -14.795  -12.227  -24.408   3.457   1.469  -0.147  C8   5YU   8  
5YU  C9   C9   C  0  1  Y  N  N  -13.672  -11.684  -23.836   4.798   1.870  -0.215  C9   5YU   9  
5YU  C10  C10  C  0  1  Y  N  N  -12.508  -12.369  -24.071   5.078   3.221  -0.288  C10  5YU  10  
5YU  C11  C11  C  0  1  Y  N  N  -13.595  -13.924  -25.318   2.819   3.685  -0.226  C11  5YU  11  
5YU  C12  C12  C  0  1  Y  N  N  -15.909  -10.250  -22.221   0.617   0.343  -0.238  C12  5YU  12  
5YU  N3   N1   N  0  1  N  N  N  -13.570  -15.090  -26.095   1.806   4.628  -0.237  N3   5YU  13  
5YU  O1   O1   O  0  1  N  N  N  -12.557   -7.349  -19.237  -4.246   2.270   0.292  O1   5YU  14  
5YU  O2   O2   O  0  1  N  N  N  -12.403   -5.548  -20.897  -4.970   0.749   2.139  O2   5YU  15  
5YU  C13  C13  C  0  1  Y  N  N  -15.618  -11.098  -21.179   0.493   1.243  -1.298  C13  5YU  16  
5YU  C20  C14  C  0  1  Y  N  N  -11.476   -9.058  -21.083  -4.925  -1.439   0.185  C20  5YU  17  
5YU  C21  C15  C  0  1  Y  N  N  -15.515   -8.934  -22.160  -0.414   0.223   0.694  C21  5YU  18  
5YU  N1   N2   N  0  1  Y  N  N  -17.917  -10.325  -23.612   1.810  -1.805  -0.019  N1   5YU  19  
5YU  N2   N3   N  0  1  Y  N  N  -12.441  -13.483  -24.803   4.079   4.091  -0.291  N2   5YU  20  
5YU  C14  C16  C  0  1  Y  N  N  -14.931  -10.616  -20.091  -0.644   2.015  -1.418  C14  5YU  21  
5YU  C15  C17  C  0  1  Y  N  N  -14.544   -9.298  -20.045  -1.664   1.902  -0.491  C15  5YU  22  
5YU  C16  C18  C  0  1  Y  N  N  -14.823   -8.431  -21.077  -1.554   1.005   0.564  C16  5YU  23  
5YU  C17  C19  C  0  1  Y  N  N  -12.045   -7.891  -21.542  -4.473  -0.235  -0.168  C17  5YU  24  
5YU  C18  C20  C  0  1  Y  N  N  -11.817   -7.666  -22.925  -4.266  -0.065  -1.526  C18  5YU  25  
5YU  C19  C21  C  0  1  Y  N  N  -11.074   -8.677  -23.497  -4.548  -1.132  -2.276  C19  5YU  26  
5YU  F1   F1   F  0  1  N  N  N  -15.821   -8.131  -23.186  -0.303  -0.650   1.718  F1   5YU  27  
5YU  N4   N4   N  0  1  Y  N  N  -14.783  -13.331  -25.153   2.503   2.402  -0.160  N4   5YU  28  
5YU  N5   N5   N  0  1  N  N  N  -14.439   -7.143  -21.030  -2.591   0.890   1.495  N5   5YU  29  
5YU  S1   S1   S  0  1  Y  N  N  -17.262  -11.950  -25.487   4.236  -1.302   0.093  S1   5YU  30  
5YU  S2   S2   S  0  1  N  N  N  -12.964   -6.834  -20.532  -4.166   1.043   1.005  S2   5YU  31  
5YU  S3   S3   S  0  1  Y  N  N  -10.653   -9.876  -22.344  -5.104  -2.445  -1.247  S3   5YU  32  
5YU  H1   H1   H  0  1  N  N  N  -20.022  -12.662  -25.954   3.029  -4.224  -1.931  H1   5YU  33  
5YU  H2   H2   H  0  1  N  N  N  -20.991  -11.437  -26.841   2.619  -5.660  -0.962  H2   5YU  34  
5YU  H3   H3   H  0  1  N  N  N  -19.237  -11.616  -27.185   1.447  -4.330  -1.121  H3   5YU  35  
5YU  H4   H4   H  0  1  N  N  N  -19.457   -8.505  -25.235   2.477  -5.490   1.526  H4   5YU  36  
5YU  H5   H5   H  0  1  N  N  N  -18.916   -9.253  -26.776   2.785  -3.932   2.330  H5   5YU  37  
5YU  H6   H6   H  0  1  N  N  N  -20.669   -9.074  -26.432   1.305  -4.159   1.368  H6   5YU  38  
5YU  H7   H7   H  0  1  N  N  N  -20.554   -9.905  -23.515   5.106  -3.905  -0.580  H7   5YU  39  
5YU  H8   H8   H  0  1  N  N  N  -21.742  -10.402  -24.767   5.005  -3.783   1.193  H8   5YU  40  
5YU  H9   H9   H  0  1  N  N  N  -20.840  -11.648  -23.840   4.696  -5.341   0.389  H9   5YU  41  
5YU  H10  H10  H  0  1  N  N  N  -13.703  -10.782  -23.243   5.595   1.140  -0.210  H10  5YU  42  
5YU  H11  H11  H  0  1  N  N  N  -11.595  -11.986  -23.640   6.101   3.564  -0.341  H11  5YU  43  
5YU  H12  H12  H  0  1  N  N  N  -14.494  -15.298  -26.415   0.883   4.351  -0.124  H12  5YU  44  
5YU  H13  H13  H  0  1  N  N  N  -12.968  -14.953  -26.881   2.018   5.567  -0.359  H13  5YU  45  
5YU  H14  H14  H  0  1  N  N  N  -15.926  -12.132  -21.215   1.287   1.335  -2.023  H14  5YU  46  
5YU  H15  H15  H  0  1  N  N  N  -11.540   -9.411  -20.064  -5.142  -1.751   1.196  H15  5YU  47  
5YU  H16  H16  H  0  1  N  N  N  -14.694  -11.275  -19.269  -0.737   2.711  -2.238  H16  5YU  48  
5YU  H17  H17  H  0  1  N  N  N  -14.009   -8.935  -19.180  -2.552   2.509  -0.591  H17  5YU  49  
5YU  H18  H18  H  0  1  N  N  N  -12.182   -6.805  -23.465  -3.902   0.861  -1.947  H18  5YU  50  
5YU  H19  H19  H  0  1  N  N  N  -10.793   -8.710  -24.539  -4.448  -1.182  -3.350  H19  5YU  51  
5YU  H20  H20  H  0  1  N  N  N  -14.527   -6.771  -21.954  -2.388   0.720   2.428  H20  5YU  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
5YU  C1   C2   SING  N  N   1  
5YU  N3   C11  SING  N  N   2  
5YU  C3   C2   SING  N  N   3  
5YU  S1   C5   SING  Y  N   4  
5YU  S1   C7   SING  Y  N   5  
5YU  C2   C5   SING  N  N   6  
5YU  C2   C4   SING  N  N   7  
5YU  C11  N4   DOUB  Y  N   8  
5YU  C11  N2   SING  Y  N   9  
5YU  N4   C8   SING  Y  N  10  
5YU  N2   C10  DOUB  Y  N  11  
5YU  C5   N1   DOUB  Y  N  12  
5YU  C8   C7   SING  N  N  13  
5YU  C8   C9   DOUB  Y  N  14  
5YU  C7   C6   DOUB  Y  N  15  
5YU  C10  C9   SING  Y  N  16  
5YU  N1   C6   SING  Y  N  17  
5YU  C19  C18  DOUB  Y  N  18  
5YU  C19  S3   SING  Y  N  19  
5YU  C6   C12  SING  N  N  20  
5YU  F1   C21  SING  N  N  21  
5YU  C18  C17  SING  Y  N  22  
5YU  S3   C20  SING  Y  N  23  
5YU  C12  C21  DOUB  Y  N  24  
5YU  C12  C13  SING  Y  N  25  
5YU  C21  C16  SING  Y  N  26  
5YU  C17  C20  DOUB  Y  N  27  
5YU  C17  S2   SING  N  N  28  
5YU  C13  C14  DOUB  Y  N  29  
5YU  C16  N5   SING  N  N  30  
5YU  C16  C15  DOUB  Y  N  31  
5YU  N5   S2   SING  N  N  32  
5YU  O2   S2   DOUB  N  N  33  
5YU  S2   O1   DOUB  N  N  34  
5YU  C14  C15  SING  Y  N  35  
5YU  C1   H1   SING  N  N  36  
5YU  C1   H2   SING  N  N  37  
5YU  C1   H3   SING  N  N  38  
5YU  C3   H4   SING  N  N  39  
5YU  C3   H5   SING  N  N  40  
5YU  C3   H6   SING  N  N  41  
5YU  C4   H7   SING  N  N  42  
5YU  C4   H8   SING  N  N  43  
5YU  C4   H9   SING  N  N  44  
5YU  C9   H10  SING  N  N  45  
5YU  C10  H11  SING  N  N  46  
5YU  N3   H12  SING  N  N  47  
5YU  N3   H13  SING  N  N  48  
5YU  C13  H14  SING  N  N  49  
5YU  C20  H15  SING  N  N  50  
5YU  C14  H16  SING  N  N  51  
5YU  C15  H17  SING  N  N  52  
5YU  C18  H18  SING  N  N  53  
5YU  C19  H19  SING  N  N  54  
5YU  N5   H20  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
5YU  SMILES            ACDLabs               12.01  "CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)c2F)c(s1)c1ccnc(N)n1"  
5YU  InChI             InChI                 1.03   "InChI=1S/C21H20FN5O2S3/c1-21(2,3)19-26-17(18(31-19)15-7-9-24-20(23)25-15)13-5-4-6-14(16(13)22)27-32(28,29)12-8-10-30-11-12/h4-11,27H,1-3H3,(H2,23,24,25)"  
5YU  InChIKey          InChI                 1.03   CWSNFEIQSVSXSJ-UHFFFAOYSA-N  
5YU  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F"  
5YU  SMILES            CACTVS                3.385  "CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F"  
5YU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4"  
5YU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4ccsc4"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
5YU  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide"  
5YU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-~{tert}-butyl-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]thiophene-3-sulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5YU  "Create component"  2021-07-27  RCSB  
5YU  "Initial release"   2021-08-25  RCSB  
##
