data_YK1
#

_chem_comp.id                                   YK1
_chem_comp.name                                 "4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H22 F4 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-11
_chem_comp.pdbx_modified_date                   2021-04-02
_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                       490.453
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YK1
_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       7M0M
_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
YK1  C2   C1   C  0  1  Y  N  N  14.515  -36.608  36.062   0.422  -0.217   0.563  C2   YK1   1  
YK1  C4   C2   C  0  1  Y  N  N  14.053  -35.468  34.033  -1.722   0.602   0.794  C4   YK1   2  
YK1  C5   C3   C  0  1  Y  N  N  15.385  -35.743  33.591  -1.184   1.838   1.215  C5   YK1   3  
YK1  C6   C4   C  0  1  Y  N  N  16.207  -36.453  34.505   0.208   1.965   1.278  C6   YK1   4  
YK1  C7   C5   C  0  1  N  N  N  15.887  -35.272  32.288  -2.063   2.963   1.571  C7   YK1   5  
YK1  N10  N1   N  0  1  N  N  N  13.109  -34.782  33.250  -3.087   0.423   0.708  N10  YK1   6  
YK1  C11  C6   C  0  1  Y  N  N  11.762  -34.545  33.614  -3.605  -0.767   0.184  C11  YK1   7  
YK1  C12  C7   C  0  1  Y  N  N  11.185  -33.256  33.579  -4.539  -0.726  -0.842  C12  YK1   8  
YK1  C15  C8   C  0  1  Y  N  N   9.600  -35.464  34.270  -3.696  -3.166   0.166  C15  YK1   9  
YK1  C16  C9   C  0  1  Y  N  N  10.933  -35.638  33.932  -3.181  -1.993   0.687  C16  YK1  10  
YK1  C18  C10  C  0  1  N  N  N  12.029  -32.058  33.230  -4.996   0.599  -1.394  C18  YK1  11  
YK1  N22  N2   N  0  1  N  N  N  14.134  -37.093  37.298   1.252  -1.268   0.230  N22  YK1  12  
YK1  C23  C11  C  0  1  Y  N  N  12.872  -36.975  37.932   2.625  -1.048   0.058  C23  YK1  13  
YK1  C24  C12  C  0  1  Y  N  N  11.866  -36.039  37.580   3.090   0.208  -0.294  C24  YK1  14  
YK1  C27  C13  C  0  1  Y  N  N  11.426  -37.751  39.727   4.882  -1.864   0.066  C27  YK1  15  
YK1  O29  O1   O  0  1  N  N  N  13.651  -38.720  39.366   3.085  -3.327   0.598  O29  YK1  16  
YK1  C30  C14  C  0  1  N  N  N  13.522  -39.630  40.470   4.071  -4.346   0.772  C30  YK1  17  
YK1  C31  C15  C  0  1  N  N  N   9.178  -36.804  40.157   6.825  -0.409  -0.476  C31  YK1  18  
YK1  C32  C16  C  0  1  N  N  N   8.107  -35.866  39.576   7.163   1.081  -0.445  C32  YK1  19  
YK1  C34  C17  C  0  1  N  N  N   9.645  -34.974  37.843   4.903   1.817  -0.842  C34  YK1  20  
YK1  C35  C18  C  0  1  N  N  N   7.569  -33.834  38.355   6.757   3.139  -1.658  C35  YK1  21  
YK1  N1   N3   N  0  1  Y  N  N  15.756  -36.863  35.679   0.962   0.933   0.950  N1   YK1  22  
YK1  N3   N4   N  0  1  Y  N  N  13.712  -35.935  35.236  -0.890  -0.385   0.482  N3   YK1  23  
YK1  O8   O2   O  0  1  N  N  N  15.183  -34.495  31.652  -3.264   2.792   1.658  O8   YK1  24  
YK1  N9   N5   N  0  1  N  N  N  17.078  -35.634  31.746  -1.538   4.182   1.802  N9   YK1  25  
YK1  C13  C19  C  0  1  Y  N  N   9.830  -33.097  33.912  -5.049  -1.903  -1.357  C13  YK1  26  
YK1  C14  C20  C  0  1  Y  N  N   9.048  -34.190  34.257  -4.631  -3.120  -0.852  C14  YK1  27  
YK1  F17  F1   F  0  1  N  N  N  11.449  -36.868  33.995  -2.268  -2.037   1.681  F17  YK1  28  
YK1  F19  F2   F  0  1  N  N  N  12.653  -32.214  31.987  -3.897   1.293  -1.911  F19  YK1  29  
YK1  F20  F3   F  0  1  N  N  N  11.330  -30.852  33.354  -5.931   0.383  -2.412  F20  YK1  30  
YK1  F21  F4   F  0  1  N  N  N  13.042  -32.012  34.172  -5.585   1.352  -0.372  F21  YK1  31  
YK1  C25  C21  C  0  1  Y  N  N  10.674  -35.978  38.286   4.448   0.431  -0.466  C25  YK1  32  
YK1  C26  C22  C  0  1  Y  N  N  10.451  -36.834  39.350   5.342  -0.604  -0.289  C26  YK1  33  
YK1  C28  C23  C  0  1  Y  N  N  12.649  -37.832  39.031   3.530  -2.091   0.245  C28  YK1  34  
YK1  N33  N6   N  0  1  N  N  N   8.662  -34.678  38.890   6.267   1.783  -1.378  N33  YK1  35  
YK1  H1   H1   H  0  1  N  N  N  17.231  -36.665  34.234   0.659   2.894   1.594  H1   YK1  36  
YK1  H2   H2   H  0  1  N  N  N  13.414  -34.433  32.364  -3.688   1.122   1.011  H2   YK1  37  
YK1  H3   H3   H  0  1  N  N  N   8.994  -36.315  34.542  -3.368  -4.118   0.555  H3   YK1  38  
YK1  H4   H4   H  0  1  N  N  N  14.836  -37.589  37.809   0.886  -2.158   0.115  H4   YK1  39  
YK1  H5   H5   H  0  1  N  N  N  12.030  -35.366  36.752   2.391   1.019  -0.435  H5   YK1  40  
YK1  H6   H6   H  0  1  N  N  N  11.244  -38.409  40.564   5.585  -2.672   0.207  H6   YK1  41  
YK1  H7   H7   H  0  1  N  N  N  14.434  -40.239  40.552   3.583  -5.280   1.051  H7   YK1  42  
YK1  H8   H8   H  0  1  N  N  N  13.377  -39.060  41.400   4.617  -4.486  -0.161  H8   YK1  43  
YK1  H9   H9   H  0  1  N  N  N  12.656  -40.287  40.304   4.765  -4.050   1.558  H9   YK1  44  
YK1  H10  H10  H  0  1  N  N  N   8.765  -37.823  40.195   7.127  -0.829  -1.436  H10  YK1  45  
YK1  H11  H11  H  0  1  N  N  N   9.419  -36.468  41.176   7.361  -0.917   0.326  H11  YK1  46  
YK1  H12  H12  H  0  1  N  N  N   7.464  -35.522  40.399   7.019   1.469   0.564  H12  YK1  47  
YK1  H13  H13  H  0  1  N  N  N   7.504  -36.434  38.852   8.200   1.228  -0.748  H13  YK1  48  
YK1  H14  H14  H  0  1  N  N  N  10.158  -34.041  37.567   4.230   2.224  -1.597  H14  YK1  49  
YK1  H15  H15  H  0  1  N  N  N   9.116  -35.375  36.966   4.879   2.456   0.041  H15  YK1  50  
YK1  H16  H16  H  0  1  N  N  N   6.843  -33.623  39.154   6.824   3.702  -0.727  H16  YK1  51  
YK1  H17  H17  H  0  1  N  N  N   7.986  -32.888  37.980   7.743   3.082  -2.119  H17  YK1  52  
YK1  H18  H18  H  0  1  N  N  N   7.066  -34.364  37.533   6.067   3.642  -2.337  H18  YK1  53  
YK1  H19  H19  H  0  1  N  N  N  17.354  -35.269  30.857  -0.580   4.319   1.733  H19  YK1  54  
YK1  H20  H20  H  0  1  N  N  N  17.679  -36.266  32.236  -2.117   4.924   2.037  H20  YK1  55  
YK1  H21  H21  H  0  1  N  N  N   9.391  -32.110  33.899  -5.776  -1.872  -2.155  H21  YK1  56  
YK1  H22  H22  H  0  1  N  N  N   8.009  -34.050  34.516  -5.031  -4.038  -1.258  H22  YK1  57  
#   #
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
YK1  O8   C7   DOUB  N  N   1  
YK1  N9   C7   SING  N  N   2  
YK1  F19  C18  SING  N  N   3  
YK1  C7   C5   SING  N  N   4  
YK1  C18  F20  SING  N  N   5  
YK1  C18  C12  SING  N  N   6  
YK1  C18  F21  SING  N  N   7  
YK1  N10  C11  SING  N  N   8  
YK1  N10  C4   SING  N  N   9  
YK1  C12  C11  DOUB  Y  N  10  
YK1  C12  C13  SING  Y  N  11  
YK1  C5   C4   DOUB  Y  N  12  
YK1  C5   C6   SING  Y  N  13  
YK1  C11  C16  SING  Y  N  14  
YK1  C13  C14  DOUB  Y  N  15  
YK1  C16  F17  SING  N  N  16  
YK1  C16  C15  DOUB  Y  N  17  
YK1  C4   N3   SING  Y  N  18  
YK1  C14  C15  SING  Y  N  19  
YK1  C6   N1   DOUB  Y  N  20  
YK1  N3   C2   DOUB  Y  N  21  
YK1  N1   C2   SING  Y  N  22  
YK1  C2   N22  SING  N  N  23  
YK1  N22  C23  SING  N  N  24  
YK1  C24  C23  DOUB  Y  N  25  
YK1  C24  C25  SING  Y  N  26  
YK1  C34  C25  SING  N  N  27  
YK1  C34  N33  SING  N  N  28  
YK1  C23  C28  SING  Y  N  29  
YK1  C25  C26  DOUB  Y  N  30  
YK1  C35  N33  SING  N  N  31  
YK1  N33  C32  SING  N  N  32  
YK1  C28  O29  SING  N  N  33  
YK1  C28  C27  DOUB  Y  N  34  
YK1  C26  C27  SING  Y  N  35  
YK1  C26  C31  SING  N  N  36  
YK1  O29  C30  SING  N  N  37  
YK1  C32  C31  SING  N  N  38  
YK1  C6   H1   SING  N  N  39  
YK1  N10  H2   SING  N  N  40  
YK1  C15  H3   SING  N  N  41  
YK1  N22  H4   SING  N  N  42  
YK1  C24  H5   SING  N  N  43  
YK1  C27  H6   SING  N  N  44  
YK1  C30  H7   SING  N  N  45  
YK1  C30  H8   SING  N  N  46  
YK1  C30  H9   SING  N  N  47  
YK1  C31  H10  SING  N  N  48  
YK1  C31  H11  SING  N  N  49  
YK1  C32  H12  SING  N  N  50  
YK1  C32  H13  SING  N  N  51  
YK1  C34  H14  SING  N  N  52  
YK1  C34  H15  SING  N  N  53  
YK1  C35  H16  SING  N  N  54  
YK1  C35  H17  SING  N  N  55  
YK1  C35  H18  SING  N  N  56  
YK1  N9   H19  SING  N  N  57  
YK1  N9   H20  SING  N  N  58  
YK1  C13  H21  SING  N  N  59  
YK1  C14  H22  SING  N  N  60  
#   #
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
YK1  SMILES            ACDLabs               12.01  "FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC"  
YK1  InChI             InChI                 1.03   "InChI=1S/C23H22F4N6O2/c1-33-7-6-12-9-18(35-2)17(8-13(12)11-33)30-22-29-10-14(20(28)34)21(32-22)31-19-15(23(25,26)27)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,28,34)(H2,29,30,31,32)"  
YK1  InChIKey          InChI                 1.03   RZLXOEIALAVGKH-UHFFFAOYSA-N  
YK1  SMILES_CANONICAL  CACTVS                3.385  "COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3"  
YK1  SMILES            CACTVS                3.385  "COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3"  
YK1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC"  
YK1  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC"  
#   #
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
YK1  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide"  
YK1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[[2-fluoranyl-6-(trifluoromethyl)phenyl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YK1  "Create component"  2021-03-11  RCSB  
YK1  "Initial release"   2021-04-07  RCSB  
##
