data_4OF
#

_chem_comp.id                                   4OF
_chem_comp.name                                 "N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H31 Cl F4 N6 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-07-13
_chem_comp.pdbx_modified_date                   2021-07-16
_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                       615.086
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4OF
_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       7REM
_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
4OF  N12   N1   N   0  1  Y  N  N  13.423   -6.086  -0.874  -0.163  -0.491  -0.750  N12   4OF   1  
4OF  C13   C1   C   0  1  Y  N  N  14.698   -5.895  -1.183   1.157  -0.422  -0.658  C13   4OF   2  
4OF  C15   C2   C   0  1  Y  N  N  14.811   -7.743  -3.026   3.155   0.921  -0.546  C15   4OF   3  
4OF  C17   C3   C   0  1  Y  N  N  15.072   -9.058  -5.030   5.156   0.200   0.565  C17   4OF   4  
4OF  C20   C4   C   0  1  N  N  N  13.043  -10.213  -6.928   7.647   1.600   1.544  C20   4OF   5  
4OF  C21   C5   C   0  1  N  N  N  13.626  -10.986  -8.112   9.158   1.658   1.775  C21   4OF   6  
4OF  C24   C6   C   0  1  N  N  N  14.163  -12.896  -6.778   9.546   0.027   0.025  C24   4OF   7  
4OF  C26   C7   C   0  1  Y  N  N  13.186   -9.397  -3.584   5.255   1.964  -1.056  C26   4OF   8  
4OF  C28   C8   C   0  1  Y  N  N  13.633   -8.402  -2.722   3.890   1.862  -1.256  C28   4OF   9  
4OF  C01   C9   C   0  1  N  N  N   8.748   -4.620  -4.264  -5.872   2.824   2.157  C01   4OF  10  
4OF  C02   C10  C   0  1  N  N  N   9.154   -5.472  -5.460  -5.502   1.349   2.327  C02   4OF  11  
4OF  C03   C11  C   0  1  N  N  N   7.957   -6.266  -5.983  -4.029   1.148   1.966  C03   4OF  12  
4OF  C04   C12  C   0  1  N  N  N   9.725   -4.597  -6.575  -5.734   0.930   3.780  C04   4OF  13  
4OF  C07   C13  C   0  1  Y  N  N   9.713   -7.319  -2.327  -4.909   0.724  -0.819  C07   4OF  14  
4OF  C08   C14  C   0  1  Y  N  N  10.677   -6.551  -1.684  -4.178  -0.419  -0.527  C08   4OF  15  
4OF  C09   C15  C   0  1  Y  N  N  10.501   -6.268  -0.334  -2.907  -0.581  -1.059  C09   4OF  16  
4OF  C11   C16  C   0  1  Y  N  N  12.856   -5.280   0.021  -0.786  -1.662  -0.671  C11   4OF  17  
4OF  C16   C17  C   0  1  Y  N  N  15.532   -8.072  -4.169   3.793   0.089   0.365  C16   4OF  18  
4OF  C18   C18  C   0  1  Y  N  N  13.895   -9.717  -4.723   5.886   1.137  -0.142  C18   4OF  19  
4OF  C19   C19  C   0  1  N  N  N  13.341  -10.808  -5.652   7.372   1.254   0.078  C19   4OF  20  
4OF  C23   C20  C   0  1  N  N  N  13.894  -12.966  -8.923   9.234  -0.701   2.313  C23   4OF  21  
4OF  C25   C21  C   0  1  N  N  N  14.331  -11.860  -5.660   8.046  -0.079  -0.258  C25   4OF  22  
4OF  C30   C22  C   0  1  Y  N  N  14.923   -4.112   0.249   1.344  -2.705  -0.398  C30   4OF  23  
4OF  C31   C23  C   0  1  Y  N  N  13.597   -4.265   0.636  -0.030  -2.822  -0.488  C31   4OF  24  
4OF  C32   C24  C   0  1  N  N  N  12.966   -3.299   1.659  -0.696  -4.170  -0.392  C32   4OF  25  
4OF  C36   C25  C   0  1  Y  N  N   9.390   -6.720   0.355  -2.369   0.401  -1.882  C36   4OF  26  
4OF  C37   C26  C   0  1  Y  N  N   8.425   -7.486  -0.297  -3.098   1.538  -2.171  C37   4OF  27  
4OF  C38   C27  C   0  1  Y  N  N   8.607   -7.781  -1.637  -4.365   1.703  -1.643  C38   4OF  28  
4OF  F27   F1   F   0  1  N  N  N  12.033  -10.066  -3.327   5.971   2.879  -1.746  F27   4OF  29  
4OF  F33   F2   F   0  1  N  N  N  11.891   -2.680   1.114  -1.407  -4.423  -1.570  F33   4OF  30  
4OF  F34   F3   F   0  1  N  N  N  13.846   -2.324   2.024   0.276  -5.159  -0.212  F34   4OF  31  
4OF  F35   F4   F   0  1  N  N  N  12.507   -3.943   2.750  -1.577  -4.178   0.695  F35   4OF  32  
4OF  N06   N2   N   0  1  N  N  N   9.834   -7.695  -3.728  -6.192   0.889  -0.289  N06   4OF  33  
4OF  N10   N3   N   0  1  N  N  N  11.461   -5.456   0.410  -2.168  -1.732  -0.767  N10   4OF  34  
4OF  N14   N4   N   0  1  N  N  N  15.378   -6.722  -2.166   1.776   0.815  -0.745  N14   4OF  35  
4OF  N22   N5   N   0  1  N  N  N  13.474  -12.399  -7.935   9.756   0.359   1.440  N22   4OF  36  
4OF  N29   N6   N   0  1  Y  N  N  15.436   -4.943  -0.644   1.899  -1.505  -0.485  N29   4OF  37  
4OF  O40   O1   O   0  1  N  N  N  11.673   -5.950  -4.549  -6.085  -1.011   1.228  O40   4OF  38  
4OF  O41   O2   O   0  1  N  N  N  10.826   -7.453  -6.116  -7.910   0.649   1.416  O41   4OF  39  
4OF  S05   S1   S   0  1  N  N  N  10.444   -6.652  -4.946  -6.536   0.337   1.233  S05   4OF  40  
4OF  CL39  CL1  CL  0  0  N  N  N   7.414   -8.753  -2.540  -5.277   3.134  -2.009  CL39  4OF  41  
4OF  H1    H1   H   0  1  N  N  N  15.623   -9.307  -5.925   5.650  -0.444   1.277  H1    4OF  42  
4OF  H2    H2   H   0  1  N  N  N  13.455   -9.193  -6.941   7.209   0.836   2.187  H2    4OF  43  
4OF  H3    H3   H   0  1  N  N  N  11.950  -10.169  -7.045   7.205   2.569   1.778  H3    4OF  44  
4OF  H4    H4   H   0  1  N  N  N  14.696  -10.749  -8.203   9.593   2.432   1.143  H4    4OF  45  
4OF  H5    H5   H   0  1  N  N  N  13.104  -10.682  -9.031   9.357   1.890   2.822  H5    4OF  46  
4OF  H6    H6   H   0  1  N  N  N  13.595  -13.749  -6.377  10.027  -0.925  -0.200  H6    4OF  47  
4OF  H7    H7   H   0  1  N  N  N  15.162  -13.234  -7.089   9.979   0.809  -0.599  H7    4OF  48  
4OF  H8    H8   H   0  1  N  N  N  13.073   -8.149  -1.834   3.396   2.513  -1.962  H8    4OF  49  
4OF  H9    H9   H   0  1  N  N  N   8.340   -5.267  -3.474  -6.922   2.967   2.414  H9    4OF  50  
4OF  H10   H10  H   0  1  N  N  N   9.628   -4.083  -3.880  -5.251   3.433   2.814  H10   4OF  51  
4OF  H11   H11  H   0  1  N  N  N   7.982   -3.894  -4.574  -5.707   3.123   1.122  H11   4OF  52  
4OF  H12   H12  H   0  1  N  N  N   7.551   -6.893  -5.176  -3.864   1.447   0.931  H12   4OF  53  
4OF  H13   H13  H   0  1  N  N  N   7.180   -5.570  -6.332  -3.408   1.757   2.623  H13   4OF  54  
4OF  H14   H14  H   0  1  N  N  N   8.278   -6.906  -6.818  -3.766   0.098   2.088  H14   4OF  55  
4OF  H15   H15  H   0  1  N  N  N  10.585   -4.029  -6.192  -5.470  -0.121   3.901  H15   4OF  56  
4OF  H16   H16  H   0  1  N  N  N  10.049   -5.234  -7.411  -5.112   1.538   4.437  H16   4OF  57  
4OF  H17   H17  H   0  1  N  N  N   8.951   -3.898  -6.925  -6.783   1.073   4.037  H17   4OF  58  
4OF  H18   H18  H   0  1  N  N  N  11.540   -6.184  -2.219  -4.598  -1.180   0.113  H18   4OF  59  
4OF  H19   H19  H   0  1  N  N  N  16.456   -7.557  -4.388   3.224  -0.643   0.919  H19   4OF  60  
4OF  H20   H20  H   0  1  N  N  N  12.411  -11.192  -5.206   7.774   2.039  -0.563  H20   4OF  61  
4OF  H21   H21  H   0  1  N  N  N  13.782  -14.053  -8.798   8.153  -0.772   2.191  H21   4OF  62  
4OF  H22   H22  H   0  1  N  N  N  13.323  -12.638  -9.804   9.693  -1.652   2.043  H22   4OF  63  
4OF  H23   H23  H   0  1  N  N  N  14.957  -12.721  -9.062   9.469  -0.466   3.351  H23   4OF  64  
4OF  H24   H24  H   0  1  N  N  N  14.278  -12.386  -4.696   7.890  -0.310  -1.312  H24   4OF  65  
4OF  H25   H25  H   0  1  N  N  N  15.322  -11.396  -5.770   7.615  -0.870   0.356  H25   4OF  66  
4OF  H26   H26  H   0  1  N  N  N  15.528   -3.324   0.672   1.958  -3.582  -0.256  H26   4OF  67  
4OF  H27   H27  H   0  1  N  N  N   9.270   -6.479   1.401  -1.379   0.275  -2.296  H27   4OF  68  
4OF  H28   H28  H   0  1  N  N  N   7.554   -7.842   0.232  -2.678   2.300  -2.811  H28   4OF  69  
4OF  H29   H29  H   0  1  N  N  N   8.912   -7.947  -4.023  -6.880   1.327  -0.814  H29   4OF  70  
4OF  H30   H30  H   0  1  N  N  N  11.142   -4.992   1.237  -2.621  -2.578  -0.631  H30   4OF  71  
4OF  H31   H31  H   0  1  N  N  N  16.361   -6.567  -2.261   1.252   1.607  -0.943  H31   4OF  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
4OF  C23   N22  SING  N  N   1  
4OF  C21   N22  SING  N  N   2  
4OF  C21   C20  SING  N  N   3  
4OF  N22   C24  SING  N  N   4  
4OF  C20   C19  SING  N  N   5  
4OF  C24   C25  SING  N  N   6  
4OF  C04   C02  SING  N  N   7  
4OF  O41   S05  DOUB  N  N   8  
4OF  C03   C02  SING  N  N   9  
4OF  C25   C19  SING  N  N  10  
4OF  C19   C18  SING  N  N  11  
4OF  C02   S05  SING  N  N  12  
4OF  C02   C01  SING  N  N  13  
4OF  C17   C18  DOUB  Y  N  14  
4OF  C17   C16  SING  Y  N  15  
4OF  S05   O40  DOUB  N  N  16  
4OF  S05   N06  SING  N  N  17  
4OF  C18   C26  SING  Y  N  18  
4OF  C16   C15  DOUB  Y  N  19  
4OF  N06   C07  SING  N  N  20  
4OF  C26   F27  SING  N  N  21  
4OF  C26   C28  DOUB  Y  N  22  
4OF  C15   C28  SING  Y  N  23  
4OF  C15   N14  SING  N  N  24  
4OF  CL39  C38  SING  N  N  25  
4OF  C07   C08  DOUB  Y  N  26  
4OF  C07   C38  SING  Y  N  27  
4OF  N14   C13  SING  N  N  28  
4OF  C08   C09  SING  Y  N  29  
4OF  C38   C37  DOUB  Y  N  30  
4OF  C13   N12  DOUB  Y  N  31  
4OF  C13   N29  SING  Y  N  32  
4OF  N12   C11  SING  Y  N  33  
4OF  N29   C30  DOUB  Y  N  34  
4OF  C09   C36  DOUB  Y  N  35  
4OF  C09   N10  SING  N  N  36  
4OF  C37   C36  SING  Y  N  37  
4OF  C11   N10  SING  N  N  38  
4OF  C11   C31  DOUB  Y  N  39  
4OF  C30   C31  SING  Y  N  40  
4OF  C31   C32  SING  N  N  41  
4OF  F33   C32  SING  N  N  42  
4OF  C32   F34  SING  N  N  43  
4OF  C32   F35  SING  N  N  44  
4OF  C17   H1   SING  N  N  45  
4OF  C20   H2   SING  N  N  46  
4OF  C20   H3   SING  N  N  47  
4OF  C21   H4   SING  N  N  48  
4OF  C21   H5   SING  N  N  49  
4OF  C24   H6   SING  N  N  50  
4OF  C24   H7   SING  N  N  51  
4OF  C28   H8   SING  N  N  52  
4OF  C01   H9   SING  N  N  53  
4OF  C01   H10  SING  N  N  54  
4OF  C01   H11  SING  N  N  55  
4OF  C03   H12  SING  N  N  56  
4OF  C03   H13  SING  N  N  57  
4OF  C03   H14  SING  N  N  58  
4OF  C04   H15  SING  N  N  59  
4OF  C04   H16  SING  N  N  60  
4OF  C04   H17  SING  N  N  61  
4OF  C08   H18  SING  N  N  62  
4OF  C16   H19  SING  N  N  63  
4OF  C19   H20  SING  N  N  64  
4OF  C23   H21  SING  N  N  65  
4OF  C23   H22  SING  N  N  66  
4OF  C23   H23  SING  N  N  67  
4OF  C25   H24  SING  N  N  68  
4OF  C25   H25  SING  N  N  69  
4OF  C30   H26  SING  N  N  70  
4OF  C36   H27  SING  N  N  71  
4OF  C37   H28  SING  N  N  72  
4OF  N06   H29  SING  N  N  73  
4OF  N10   H30  SING  N  N  74  
4OF  N14   H31  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
4OF  SMILES            ACDLabs               12.01  "CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)c(cn2)C(F)(F)F)cc1F"  
4OF  InChI             InChI                 1.03   "InChI=1S/C27H31ClF4N6O2S/c1-26(2,3)41(39,40)37-23-14-18(6-8-21(23)28)34-24-20(27(30,31)32)15-33-25(36-24)35-17-5-7-19(22(29)13-17)16-9-11-38(4)12-10-16/h5-8,13-16,37H,9-12H2,1-4H3,(H2,33,34,35,36)"  
4OF  InChIKey          InChI                 1.03   RIEIAXRFOGZDDW-UHFFFAOYSA-N  
4OF  SMILES_CANONICAL  CACTVS                3.385  "CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F"  
4OF  SMILES            CACTVS                3.385  "CN1CCC(CC1)c2ccc(Nc3ncc(c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)C(F)(F)F)cc2F"  
4OF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)F"  
4OF  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc2c(cnc(n2)Nc3ccc(c(c3)F)C4CCN(CC4)C)C(F)(F)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
4OF  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide"  
4OF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-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
4OF  "Create component"  2021-07-13  RCSB  
4OF  "Initial release"   2021-07-21  RCSB  
##
