data_JQY
#

_chem_comp.id                                   JQY
_chem_comp.name                                 "N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H27 F N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-18
_chem_comp.pdbx_modified_date                   2019-08-02
_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                       442.531
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JQY
_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       6MH7
_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
JQY  C10   C1   C  0  1  Y  N  N  21.277  -21.486  35.358  -1.040   0.289  -0.219  C10   JQY   1  
JQY  C15   C2   C  0  1  Y  N  N  22.854  -22.340  30.301   3.525   2.221   0.579  C15   JQY   2  
JQY  C17   C3   C  0  1  Y  N  N  21.536  -20.709  29.063   5.884   2.403   0.209  C17   JQY   3  
JQY  C20   C4   C  0  1  N  N  N  19.262  -19.954  29.923   7.296   0.394  -0.277  C20   JQY   4  
JQY  C21   C5   C  0  1  Y  N  N  20.686  -21.627  31.151   4.830   0.255   0.121  C21   JQY   5  
JQY  C24   C6   C  0  1  Y  N  N  21.433  -22.537  36.271  -1.098   1.527  -0.874  C24   JQY   6  
JQY  C26   C7   C  0  1  N  N  N  22.380  -18.867  34.111  -3.963   1.374   0.076  C26   JQY   7  
JQY  C28   C8   C  0  1  N  N  N  24.405  -17.826  33.010  -5.251   3.158   1.256  C28   JQY   8  
JQY  F01   F1   F  0  1  N  N  N  16.867  -22.592  40.313   1.896  -5.522  -0.234  F01   JQY   9  
JQY  C02   C9   C  0  1  Y  N  N  17.635  -21.920  39.489   0.872  -4.645  -0.155  C02   JQY  10  
JQY  C03   C10  C  0  1  Y  N  N  18.209  -20.687  39.869   0.884  -3.498  -0.933  C03   JQY  11  
JQY  C04   C11  C  0  1  Y  N  N  19.037  -19.991  38.996  -0.159  -2.599  -0.856  C04   JQY  12  
JQY  C05   C12  C  0  1  Y  N  N  17.876  -22.436  38.208  -0.189  -4.897   0.699  C05   JQY  13  
JQY  C06   C13  C  0  1  Y  N  N  18.686  -21.732  37.324  -1.239  -4.006   0.779  C06   JQY  14  
JQY  C07   C14  C  0  1  Y  N  N  19.298  -20.512  37.707  -1.227  -2.845   0.007  C07   JQY  15  
JQY  C08   C15  C  0  1  Y  N  N  20.109  -19.776  36.812  -2.352  -1.885   0.090  C08   JQY  16  
JQY  C09   C16  C  0  1  Y  N  N  20.963  -20.169  35.759  -2.263  -0.507  -0.013  C09   JQY  17  
JQY  N11   N1   N  0  1  Y  N  N  21.511  -21.745  34.045   0.141  -0.159   0.210  N11   JQY  18  
JQY  C12   C17  C  0  1  Y  N  N  21.838  -22.990  33.602   1.239   0.555   0.025  C12   JQY  19  
JQY  N13   N2   N  0  1  N  N  N  22.066  -23.262  32.302   2.450   0.061   0.482  N13   JQY  20  
JQY  C14   C18  C  0  1  Y  N  N  21.849  -22.402  31.283   3.604   0.847   0.394  C14   JQY  21  
JQY  C16   C19  C  0  1  Y  N  N  22.693  -21.497  29.211   4.666   2.995   0.486  C16   JQY  22  
JQY  C18   C20  C  0  1  N  N  N  21.412  -19.841  27.869   7.126   3.251   0.108  C18   JQY  23  
JQY  C19   C21  C  0  1  Y  N  N  20.507  -20.772  30.038   5.965   1.035   0.024  C19   JQY  24  
JQY  N22   N3   N  0  1  Y  N  N  21.946  -24.023  34.473   1.211   1.731  -0.587  N22   JQY  25  
JQY  C23   C22  C  0  1  Y  N  N  21.759  -23.822  35.799   0.075   2.236  -1.044  C23   JQY  26  
JQY  N25   N4   N  0  1  Y  N  N  21.440  -19.034  35.202  -3.549  -0.031   0.117  N25   JQY  27  
JQY  C27   C23  C  0  1  N  N  N  23.488  -17.786  34.243  -4.771   1.707   1.333  C27   JQY  28  
JQY  N29   N5   N  0  1  N  N  N  23.588  -17.550  31.819  -6.081   3.337   0.057  N29   JQY  29  
JQY  C30   C24  C  0  1  N  N  N  22.576  -18.608  31.594  -5.312   3.069  -1.165  C30   JQY  30  
JQY  C31   C25  C  0  1  N  N  N  21.593  -18.667  32.790  -4.834   1.615  -1.160  C31   JQY  31  
JQY  C32   C26  C  0  1  Y  N  N  20.907  -17.997  35.885  -4.358  -1.096   0.289  C32   JQY  32  
JQY  N33   N6   N  0  1  Y  N  N  20.094  -18.426  36.864  -3.648  -2.191   0.273  N33   JQY  33  
JQY  H151  H1   H  0  0  N  N  N  23.744  -22.944  30.395   2.573   2.685   0.791  H151  JQY  34  
JQY  H203  H2   H  0  0  N  N  N  18.499  -20.522  29.371   7.784   0.113   0.656  H203  JQY  35  
JQY  H202  H3   H  0  0  N  N  N  18.885  -19.716  30.929   7.140  -0.496  -0.887  H202  JQY  36  
JQY  H201  H4   H  0  0  N  N  N  19.485  -19.021  29.385   7.925   1.100  -0.818  H201  JQY  37  
JQY  H211  H5   H  0  0  N  N  N  19.918  -21.684  31.908   4.894  -0.814  -0.023  H211  JQY  38  
JQY  H241  H6   H  0  0  N  N  N  21.304  -22.362  37.329  -2.037   1.916  -1.238  H241  JQY  39  
JQY  H261  H7   H  0  0  N  N  N  22.911  -19.824  33.999  -3.080   2.012   0.031  H261  JQY  40  
JQY  H281  H8   H  0  0  N  N  N  24.867  -18.820  32.922  -5.839   3.394   2.143  H281  JQY  41  
JQY  H282  H9   H  0  0  N  N  N  25.192  -17.063  33.106  -4.389   3.824   1.204  H282  JQY  42  
JQY  H031  H10  H  0  0  N  N  N  18.003  -20.281  40.848   1.712  -3.308  -1.600  H031  JQY  43  
JQY  H041  H11  H  0  0  N  N  N  19.480  -19.055  39.301  -0.148  -1.705  -1.462  H041  JQY  44  
JQY  H051  H12  H  0  0  N  N  N  17.435  -23.375  37.909  -0.194  -5.792   1.303  H051  JQY  45  
JQY  H061  H13  H  0  0  N  N  N  18.852  -22.121  36.330  -2.064  -4.202   1.448  H061  JQY  46  
JQY  H131  H14  H  0  0  N  N  N  22.422  -24.168  32.075   2.498  -0.829   0.863  H131  JQY  47  
JQY  H161  H15  H  0  0  N  N  N  23.470  -21.444  28.462   4.606   4.064   0.630  H161  JQY  48  
JQY  H183  H16  H  0  0  N  N  N  20.928  -20.402  27.056   7.593   3.329   1.089  H183  JQY  49  
JQY  H182  H17  H  0  0  N  N  N  20.804  -18.959  28.119   7.824   2.790  -0.591  H182  JQY  50  
JQY  H181  H18  H  0  0  N  N  N  22.412  -19.517  27.546   6.859   4.246  -0.248  H181  JQY  51  
JQY  H231  H19  H  0  0  N  N  N  21.860  -24.645  36.492   0.066   3.195  -1.541  H231  JQY  52  
JQY  H272  H20  H  0  0  N  N  N  24.083  -17.982  35.147  -5.632   1.042   1.399  H272  JQY  53  
JQY  H271  H21  H  0  0  N  N  N  23.022  -16.793  34.319  -4.142   1.579   2.214  H271  JQY  54  
JQY  H1    H22  H  0  1  N  N  N  24.187  -17.499  31.020  -6.487   4.260   0.034  H1    JQY  55  
JQY  H301  H24  H  0  0  N  N  N  22.016  -18.386  30.673  -5.945   3.240  -2.036  H301  JQY  56  
JQY  H302  H25  H  0  0  N  N  N  23.082  -19.579  31.490  -4.450   3.735  -1.206  H302  JQY  57  
JQY  H312  H26  H  0  0  N  N  N  21.026  -17.726  32.842  -4.251   1.421  -2.060  H312  JQY  58  
JQY  H311  H27  H  0  0  N  N  N  20.897  -19.507  32.649  -5.696   0.949  -1.133  H311  JQY  59  
JQY  H321  H28  H  0  0  N  N  N  21.109  -16.958  35.671  -5.429  -1.051   0.421  H321  JQY  60  
#   #
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
JQY  C18  C17   SING  N  N   1  
JQY  C17  C16   DOUB  Y  N   2  
JQY  C17  C19   SING  Y  N   3  
JQY  C16  C15   SING  Y  N   4  
JQY  C20  C19   SING  N  N   5  
JQY  C19  C21   DOUB  Y  N   6  
JQY  C15  C14   DOUB  Y  N   7  
JQY  C21  C14   SING  Y  N   8  
JQY  C14  N13   SING  N  N   9  
JQY  C30  N29   SING  N  N  10  
JQY  C30  C31   SING  N  N  11  
JQY  N29  C28   SING  N  N  12  
JQY  N13  C12   SING  N  N  13  
JQY  C31  C26   SING  N  N  14  
JQY  C28  C27   SING  N  N  15  
JQY  C12  N11   DOUB  Y  N  16  
JQY  C12  N22   SING  Y  N  17  
JQY  N11  C10   SING  Y  N  18  
JQY  C26  C27   SING  N  N  19  
JQY  C26  N25   SING  N  N  20  
JQY  N22  C23   DOUB  Y  N  21  
JQY  N25  C09   SING  Y  N  22  
JQY  N25  C32   SING  Y  N  23  
JQY  C10  C09   SING  N  N  24  
JQY  C10  C24   DOUB  Y  N  25  
JQY  C09  C08   DOUB  Y  N  26  
JQY  C23  C24   SING  Y  N  27  
JQY  C32  N33   DOUB  Y  N  28  
JQY  C08  N33   SING  Y  N  29  
JQY  C08  C07   SING  N  N  30  
JQY  C06  C07   DOUB  Y  N  31  
JQY  C06  C05   SING  Y  N  32  
JQY  C07  C04   SING  Y  N  33  
JQY  C05  C02   DOUB  Y  N  34  
JQY  C04  C03   DOUB  Y  N  35  
JQY  C02  C03   SING  Y  N  36  
JQY  C02  F01   SING  N  N  37  
JQY  C15  H151  SING  N  N  38  
JQY  C20  H203  SING  N  N  39  
JQY  C20  H202  SING  N  N  40  
JQY  C20  H201  SING  N  N  41  
JQY  C21  H211  SING  N  N  42  
JQY  C24  H241  SING  N  N  43  
JQY  C26  H261  SING  N  N  44  
JQY  C28  H281  SING  N  N  45  
JQY  C28  H282  SING  N  N  46  
JQY  C03  H031  SING  N  N  47  
JQY  C04  H041  SING  N  N  48  
JQY  C05  H051  SING  N  N  49  
JQY  C06  H061  SING  N  N  50  
JQY  N13  H131  SING  N  N  51  
JQY  C16  H161  SING  N  N  52  
JQY  C18  H183  SING  N  N  53  
JQY  C18  H182  SING  N  N  54  
JQY  C18  H181  SING  N  N  55  
JQY  C23  H231  SING  N  N  56  
JQY  C27  H272  SING  N  N  57  
JQY  C27  H271  SING  N  N  58  
JQY  N29  H1    SING  N  N  59  
JQY  C30  H301  SING  N  N  60  
JQY  C30  H302  SING  N  N  61  
JQY  C31  H312  SING  N  N  62  
JQY  C31  H311  SING  N  N  63  
JQY  C32  H321  SING  N  N  64  
#   #
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
JQY  SMILES            ACDLabs               12.01  "c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)Nc5ccc(c(C)c5)C"  
JQY  InChI             InChI                 1.03   "InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)"  
JQY  InChIKey          InChI                 1.03   OGDBBVMMKPWVLG-UHFFFAOYSA-N  
JQY  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C"  
JQY  SMILES            CACTVS                3.385  "Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C"  
JQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F"  
JQY  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)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
JQY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine"  
JQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidin-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JQY  "Create component"  2018-09-18  RCSB  
JQY  "Initial release"   2019-08-07  RCSB  
##
