data_5YX
#

_chem_comp.id                                   5YX
_chem_comp.name                                 "N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H25 F3 N4 O4 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                       610.691
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5YX
_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       7RIO
_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
5YX  C2   C1   C  0  1  N  N  N  -19.485  -10.558  -25.884  -2.568   4.792  -0.418  C2   5YX   1  
5YX  N3   N1   N  0  1  Y  N  N  -14.676  -12.136  -23.412   2.797   1.474   0.312  N3   5YX   2  
5YX  C7   C2   C  0  1  Y  N  N  -16.681  -10.953  -23.235   0.962   3.058   0.032  C7   5YX   3  
5YX  C8   C3   C  0  1  Y  N  N  -15.584  -11.625  -22.575   2.397   2.733   0.122  C8   5YX   4  
5YX  C10  C4   C  0  1  Y  N  N  -14.391  -12.428  -20.747   4.695   3.382   0.101  C10  5YX   5  
5YX  C9   C5   C  0  1  Y  N  N  -15.491  -11.744  -21.208   3.365   3.740   0.009  C9   5YX   6  
5YX  C4   C6   C  0  1  N  N  N  -19.351  -11.830  -26.692  -3.379   4.177  -1.561  C4   5YX   7  
5YX  C23  C7   C  0  1  Y  N  N  -11.091  -10.769  -20.741  -5.611  -0.930   0.489  C23  5YX   8  
5YX  C24  C8   C  0  1  Y  N  N  -11.180   -9.893  -21.793  -4.479  -0.731   1.256  C24  5YX   9  
5YX  C26  C9   C  0  1  Y  N  N  -15.819   -8.164  -22.115  -0.415  -0.238  -0.217  C26  5YX  10  
5YX  C25  C10  C  0  1  Y  N  N  -11.807   -8.688  -21.617  -3.366  -1.533   1.068  C25  5YX  11  
5YX  C14  C11  C  0  1  N  N  N  -11.109  -13.840  -26.302   5.068  -3.340  -2.178  C14  5YX  12  
5YX  C17  C12  C  0  1  Y  N  N  -17.751   -7.171  -20.458   0.987  -0.909   2.086  C17  5YX  13  
5YX  C22  C13  C  0  1  Y  N  N  -11.635  -10.433  -19.521  -5.633  -1.931  -0.467  C22  5YX  14  
5YX  C21  C14  C  0  1  Y  N  N  -12.275   -9.220  -19.336  -4.518  -2.730  -0.659  C21  5YX  15  
5YX  C19  C15  C  0  1  Y  N  N  -15.498   -7.135  -21.254  -0.233  -1.572   0.124  C19  5YX  16  
5YX  C18  C16  C  0  1  Y  N  N  -16.484   -6.636  -20.432   0.468  -1.903   1.276  C18  5YX  17  
5YX  C5   C17  C  0  1  Y  N  N  -18.492  -10.510  -24.792  -1.304   3.997  -0.214  C5   5YX  18  
5YX  C6   C18  C  0  1  Y  N  N  -17.352   -9.751  -23.072  -0.081   2.189   0.244  C6   5YX  19  
5YX  N1   N2   N  0  1  Y  N  N  -18.364   -9.499  -23.962  -1.270   2.747   0.098  N1   5YX  20  
5YX  C12  C19  C  0  1  N  N  N  -12.648  -13.344  -23.789   4.490  -0.251   0.607  C12  5YX  21  
5YX  C1   C20  C  0  1  N  N  N  -19.203   -9.373  -26.786  -2.209   6.238  -0.768  C1   5YX  22  
5YX  C11  C21  C  0  1  Y  N  N  -13.651  -12.776  -22.845   4.078   1.182   0.392  C11  5YX  23  
5YX  C13  C22  C  0  1  N  N  N  -13.424  -14.149  -24.815   4.558  -0.970  -0.742  C13  5YX  24  
5YX  C15  C23  C  0  1  Y  N  N  -17.078   -8.706  -22.149   0.108   0.764   0.600  C15  5YX  25  
5YX  C16  C24  C  0  1  Y  N  N  -18.053   -8.205  -21.322   0.811   0.419   1.756  C16  5YX  26  
5YX  C20  C25  C  0  1  Y  N  N  -12.362   -8.335  -20.394  -3.388  -2.534   0.111  C20  5YX  27  
5YX  C3   C26  C  0  1  N  N  N  -20.893  -10.490  -25.333  -3.398   4.769   0.866  C3   5YX  28  
5YX  F1   F1   F  0  1  N  N  N  -11.518  -11.332  -18.521  -6.742  -2.129  -1.213  F1   5YX  29  
5YX  F2   F2   F  0  1  N  N  N  -11.836   -7.900  -22.704  -2.259  -1.338   1.817  F2   5YX  30  
5YX  F3   F3   F  0  1  N  N  N  -14.875   -8.672  -22.941  -1.091   0.088  -1.340  F3   5YX  31  
5YX  N2   N3   N  0  1  Y  N  N  -13.451  -12.958  -21.535   5.011   2.108   0.290  N2   5YX  32  
5YX  N4   N4   N  0  1  N  N  N  -14.261   -6.619  -21.280  -0.755  -2.580  -0.691  N4   5YX  33  
5YX  O1   O1   O  0  1  N  N  N  -13.144  -15.363  -27.116   4.029  -3.358   0.245  O1   5YX  34  
5YX  O2   O2   O  0  1  N  N  N  -11.700  -16.107  -25.209   6.383  -2.714   0.020  O2   5YX  35  
5YX  O3   O3   O  0  1  N  N  N  -13.719   -6.776  -18.788  -1.569  -3.992   1.162  O3   5YX  36  
5YX  O4   O4   O  0  1  N  N  N  -12.133   -5.769  -20.338  -2.293  -4.446  -1.186  O4   5YX  37  
5YX  S1   S1   S  0  1  Y  N  N  -17.383  -11.804  -24.555   0.275   4.633  -0.357  S1   5YX  38  
5YX  S2   S2   S  0  1  N  N  N  -12.367  -15.043  -25.938   5.054  -2.696  -0.483  S2   5YX  39  
5YX  S3   S3   S  0  1  N  N  N  -13.190   -6.750  -20.149  -1.971  -3.554  -0.128  S3   5YX  40  
5YX  H1   H1   H  0  1  N  N  N  -14.280  -12.544  -19.679   5.470   4.130   0.019  H1   5YX  41  
5YX  H2   H2   H  0  1  N  N  N  -16.232  -11.328  -20.542   3.077   4.770  -0.145  H2   5YX  42  
5YX  H3   H3   H  0  1  N  N  N  -19.554  -12.698  -26.047  -4.293   4.753  -1.709  H3   5YX  43  
5YX  H4   H4   H  0  1  N  N  N  -20.072  -11.814  -27.523  -2.787   4.194  -2.476  H4   5YX  44  
5YX  H5   H5   H  0  1  N  N  N  -18.330  -11.903  -27.094  -3.634   3.148  -1.312  H5   5YX  45  
5YX  H6   H6   H  0  1  N  N  N  -10.595  -11.720  -20.869  -6.481  -0.308   0.639  H6   5YX  46  
5YX  H7   H7   H  0  1  N  N  N  -10.759  -10.152  -22.753  -4.462   0.050   2.001  H7   5YX  47  
5YX  H8   H8   H  0  1  N  N  N  -10.537  -13.619  -25.389   4.073  -3.241  -2.613  H8   5YX  48  
5YX  H9   H9   H  0  1  N  N  N  -10.431  -14.240  -27.071   5.783  -2.774  -2.776  H9   5YX  49  
5YX  H10  H10  H  0  1  N  N  N  -11.580  -12.917  -26.672   5.357  -4.391  -2.165  H10  5YX  50  
5YX  H11  H11  H  0  1  N  N  N  -18.513   -6.781  -19.800   1.531  -1.173   2.981  H11  5YX  51  
5YX  H12  H12  H  0  1  N  N  N  -12.701   -8.968  -18.376  -4.535  -3.510  -1.405  H12  5YX  52  
5YX  H13  H13  H  0  1  N  N  N  -16.261   -5.819  -19.762   0.610  -2.941   1.540  H13  5YX  53  
5YX  H14  H14  H  0  1  N  N  N  -11.945  -13.995  -23.249   5.470  -0.280   1.084  H14  5YX  54  
5YX  H15  H15  H  0  1  N  N  N  -12.092  -12.534  -24.284   3.761  -0.747   1.247  H15  5YX  55  
5YX  H16  H16  H  0  1  N  N  N  -19.298   -8.441  -26.209  -1.632   6.676   0.046  H16  5YX  56  
5YX  H17  H17  H  0  1  N  N  N  -18.182   -9.453  -27.188  -1.618   6.255  -1.683  H17  5YX  57  
5YX  H18  H18  H  0  1  N  N  N  -19.924   -9.365  -27.616  -3.123   6.814  -0.916  H18  5YX  58  
5YX  H19  H19  H  0  1  N  N  N  -14.054  -13.461  -25.398   3.578  -0.942  -1.218  H19  5YX  59  
5YX  H20  H20  H  0  1  N  N  N  -14.063  -14.870  -24.285   5.288  -0.474  -1.382  H20  5YX  60  
5YX  H21  H21  H  0  1  N  N  N  -19.051   -8.617  -21.347   1.217   1.192   2.391  H21  5YX  61  
5YX  H22  H22  H  0  1  N  N  N  -21.075  -11.358  -24.683  -2.821   5.207   1.680  H22  5YX  62  
5YX  H23  H23  H  0  1  N  N  N  -21.015   -9.564  -24.751  -4.312   5.345   0.719  H23  5YX  63  
5YX  H24  H24  H  0  1  N  N  N  -21.613  -10.498  -26.165  -3.654   3.739   1.115  H24  5YX  64  
5YX  H25  H25  H  0  1  N  N  N  -13.831   -7.008  -22.095  -0.406  -2.710  -1.587  H25  5YX  65  
#   #
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
5YX  O1   S2   DOUB  N  N   1  
5YX  C1   C2   SING  N  N   2  
5YX  C4   C2   SING  N  N   3  
5YX  C14  S2   SING  N  N   4  
5YX  S2   O2   DOUB  N  N   5  
5YX  S2   C13  SING  N  N   6  
5YX  C2   C3   SING  N  N   7  
5YX  C2   C5   SING  N  N   8  
5YX  C13  C12  SING  N  N   9  
5YX  C5   S1   SING  Y  N  10  
5YX  C5   N1   DOUB  Y  N  11  
5YX  S1   C7   SING  Y  N  12  
5YX  N1   C6   SING  Y  N  13  
5YX  C12  C11  SING  N  N  14  
5YX  N3   C11  DOUB  Y  N  15  
5YX  N3   C8   SING  Y  N  16  
5YX  C7   C6   DOUB  Y  N  17  
5YX  C7   C8   SING  N  N  18  
5YX  C6   C15  SING  N  N  19  
5YX  F3   C26  SING  N  N  20  
5YX  C11  N2   SING  Y  N  21  
5YX  F2   C25  SING  N  N  22  
5YX  C8   C9   DOUB  Y  N  23  
5YX  C15  C26  DOUB  Y  N  24  
5YX  C15  C16  SING  Y  N  25  
5YX  C26  C19  SING  Y  N  26  
5YX  C24  C25  DOUB  Y  N  27  
5YX  C24  C23  SING  Y  N  28  
5YX  C25  C20  SING  Y  N  29  
5YX  N2   C10  DOUB  Y  N  30  
5YX  C16  C17  DOUB  Y  N  31  
5YX  N4   C19  SING  N  N  32  
5YX  N4   S3   SING  N  N  33  
5YX  C19  C18  DOUB  Y  N  34  
5YX  C9   C10  SING  Y  N  35  
5YX  C23  C22  DOUB  Y  N  36  
5YX  C17  C18  SING  Y  N  37  
5YX  C20  S3   SING  N  N  38  
5YX  C20  C21  DOUB  Y  N  39  
5YX  O4   S3   DOUB  N  N  40  
5YX  S3   O3   DOUB  N  N  41  
5YX  C22  C21  SING  Y  N  42  
5YX  C22  F1   SING  N  N  43  
5YX  C10  H1   SING  N  N  44  
5YX  C9   H2   SING  N  N  45  
5YX  C4   H3   SING  N  N  46  
5YX  C4   H4   SING  N  N  47  
5YX  C4   H5   SING  N  N  48  
5YX  C23  H6   SING  N  N  49  
5YX  C24  H7   SING  N  N  50  
5YX  C14  H8   SING  N  N  51  
5YX  C14  H9   SING  N  N  52  
5YX  C14  H10  SING  N  N  53  
5YX  C17  H11  SING  N  N  54  
5YX  C21  H12  SING  N  N  55  
5YX  C18  H13  SING  N  N  56  
5YX  C12  H14  SING  N  N  57  
5YX  C12  H15  SING  N  N  58  
5YX  C1   H16  SING  N  N  59  
5YX  C1   H17  SING  N  N  60  
5YX  C1   H18  SING  N  N  61  
5YX  C13  H19  SING  N  N  62  
5YX  C13  H20  SING  N  N  63  
5YX  C16  H21  SING  N  N  64  
5YX  C3   H22  SING  N  N  65  
5YX  C3   H23  SING  N  N  66  
5YX  C3   H24  SING  N  N  67  
5YX  N4   H25  SING  N  N  68  
#   #
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
5YX  SMILES            ACDLabs               12.01  "CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(s1)c1ccnc(CCS(C)(=O)=O)n1"  
5YX  InChI             InChI                 1.03   "InChI=1S/C26H25F3N4O4S3/c1-26(2,3)25-32-23(24(38-25)19-10-12-30-21(31-19)11-13-39(4,34)35)16-6-5-7-18(22(16)29)33-40(36,37)20-14-15(27)8-9-17(20)28/h5-10,12,14,33H,11,13H2,1-4H3"  
5YX  InChIKey          InChI                 1.03   JZYMCONNLXIIJS-UHFFFAOYSA-N  
5YX  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F"  
5YX  SMILES            CACTVS                3.385  "CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F"  
5YX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C)c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F"  
5YX  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C)c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F"  
#   #
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
5YX  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide"  
5YX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[3-[2-~{tert}-butyl-5-[2-(2-methylsulfonylethyl)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5YX  "Create component"  2021-07-27  RCSB  
5YX  "Initial release"   2021-08-25  RCSB  
##
