data_R85
#

_chem_comp.id                                   R85
_chem_comp.name                                 "5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H38 Cl N8 O2 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-17
_chem_comp.pdbx_modified_date                   2021-05-28
_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                       609.102
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R85
_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       7AEI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
R85  C1   C1   C   0  1  Y  N  N  -2.715  50.296  -18.651   3.243  -3.053   1.420  C1   R85   1  
R85  C2   C2   C   0  1  Y  N  N  -1.974  50.085  -17.508   3.440  -2.149   0.417  C2   R85   2  
R85  C3   C3   C   0  1  Y  N  N  -2.699  49.104  -16.804   4.288  -2.748  -0.534  C3   R85   3  
R85  N6   N1   N   0  1  Y  N  N   0.683  52.337  -20.726  -2.612   0.173   0.340  N6   R85   4  
R85  C7   C4   C   0  1  Y  N  N   1.719  52.082  -16.651   1.793   1.777   0.200  C7   R85   5  
R85  C8   C5   C   0  1  Y  N  N   1.222  51.192  -15.711   3.152   1.588   0.010  C8   R85   6  
R85  C9   C6   C   0  1  Y  N  N   0.046  50.486  -15.972   3.693   0.313   0.080  C9   R85   7  
R85  C10  C7   C   0  1  N  N  N  -1.321  50.465  -13.961   5.841   0.784   0.946  C10  R85   8  
R85  C11  C8   C   0  1  N  N  N  -1.020  49.972  -12.549   7.323   0.435   0.788  C11  R85   9  
R85  C12  C9   C   0  1  N  N  N  -1.345  48.482  -12.420   7.806   0.896  -0.590  C12  R85  10  
R85  C13  C10  C   0  1  N  N  N  -0.769  47.659  -13.577   6.951   0.230  -1.672  C13  R85  11  
R85  C14  C11  C   0  1  N  N  N   0.125  48.522  -14.476   5.480   0.585  -1.442  C14  R85  12  
R85  C15  C12  C   0  1  N  N  N  -2.388  48.109  -10.198   8.406   3.026   0.394  C15  R85  13  
R85  C16  C13  C   0  1  N  N  N   0.017  47.949  -10.235   8.134   2.834  -2.005  C16  R85  14  
R85  C19  C14  C   0  1  Y  N  N   1.938  54.315  -22.107  -1.695  -2.135  -0.725  C19  R85  15  
R85  C20  C15  C   0  1  Y  N  N   1.189  53.381  -22.799  -3.057  -1.923  -0.625  C20  R85  16  
R85  C21  C16  C   0  1  Y  N  N   0.531  52.396  -22.059  -3.506  -0.721  -0.070  C21  R85  17  
R85  C22  C17  C   0  1  Y  N  N  -0.860  50.282  -22.218  -5.302   0.680   0.721  C22  R85  18  
R85  C24  C18  C   0  1  Y  N  N  -0.906  48.354  -20.749  -4.927   2.414   2.334  C24  R85  19  
R85  C27  C19  C   0  1  Y  N  N  -2.058  49.833  -22.829  -6.546   1.225   0.427  C27  R85  20  
R85  CL   CL1  CL  0  0  N  N  N   1.016  53.513  -24.522  -4.185  -3.123  -1.176  CL   R85  21  
R85  N5   N2   N   0  1  Y  N  N   2.095  54.276  -20.776  -0.861  -1.199  -0.296  N5   R85  22  
R85  N7   N3   N   0  1  N  N  N  -0.236  51.456  -22.691  -4.864  -0.466   0.051  N7   R85  23  
R85  P    P1   P   0  1  N  N  N  -2.957  50.693  -24.143  -7.607   0.446  -0.821  P    R85  24  
R85  C28  C20  C   0  1  N  N  N  -3.754  49.463  -25.183  -8.344  -1.071  -0.131  C28  R85  25  
R85  C29  C21  C   0  1  N  N  N  -4.282  51.610  -23.349  -8.932   1.603  -1.299  C29  R85  26  
R85  O1   O1   O   0  1  N  N  N  -2.044  51.617  -24.864  -6.797   0.104  -2.012  O1   R85  27  
R85  C26  C22  C   0  1  Y  N  N  -2.663  48.659  -22.352  -6.973   2.360   1.087  C26  R85  28  
R85  C25  C23  C   0  1  Y  N  N  -2.087  47.929  -21.324  -6.165   2.954   2.039  C25  R85  29  
R85  C23  C24  C   0  1  Y  N  N  -0.294  49.518  -21.188  -4.493   1.279   1.678  C23  R85  30  
R85  C18  C25  C   0  1  Y  N  N   1.460  53.273  -20.148  -1.315  -0.069   0.226  C18  R85  31  
R85  N4   N4   N   0  1  N  N  N   1.564  53.221  -18.786  -0.410   0.884   0.663  N4   R85  32  
R85  C6   C26  C   0  1  Y  N  N   1.023  52.314  -17.856   0.966   0.688   0.467  C6   R85  33  
R85  C5   C27  C   0  1  Y  N  N  -0.175  51.640  -18.084   1.500  -0.588   0.537  C5   R85  34  
R85  O    O2   O   0  1  N  N  N   2.872  52.804  -16.507   1.266   3.029   0.130  O    R85  35  
R85  C17  C28  C   0  1  N  N  N   3.629  52.630  -15.310   2.172   4.100  -0.141  C17  R85  36  
R85  N2   N5   N   0  1  N  N  N  -0.584  49.704  -14.980   5.065   0.123  -0.112  N2   R85  37  
R85  N3   N6   N   0  1  N  N  N  -1.213  47.843  -11.027   7.678   2.356  -0.693  N3   R85  38  
R85  C4   C29  C   0  1  Y  N  N  -0.684  50.730  -17.156   2.865  -0.783   0.342  C4   R85  39  
R85  N1   N7   N   0  1  Y  N  N  -3.809  48.755  -17.432   4.581  -3.952  -0.117  N1   R85  40  
R85  N    N8   N   0  1  Y  N  N  -3.779  49.487  -18.578   3.937  -4.167   1.107  N    R85  41  
R85  C    C30  C   0  1  N  N  N  -4.887  49.379  -19.520   4.006  -5.390   1.911  C    R85  42  
R85  H1   H1   H   0  1  N  N  N  -2.482  50.982  -19.452   2.643  -2.902   2.305  H1   R85  43  
R85  H2   H2   H   0  1  N  N  N  -2.384  48.685  -15.860   4.636  -2.293  -1.450  H2   R85  44  
R85  H3   H3   H   0  1  N  N  N   1.744  51.045  -14.777   3.792   2.435  -0.193  H3   R85  45  
R85  H4   H4   H   0  1  N  N  N  -1.037  51.525  -14.035   5.490   0.445   1.920  H4   R85  46  
R85  H5   H5   H   0  1  N  N  N  -2.399  50.361  -14.151   5.712   1.864   0.869  H5   R85  47  
R85  H6   H6   H   0  1  N  N  N   0.046  50.130  -12.330   7.900   0.939   1.563  H6   R85  48  
R85  H7   H7   H   0  1  N  N  N  -1.630  50.539  -11.830   7.454  -0.643   0.877  H7   R85  49  
R85  H8   H8   H   0  1  N  N  N  -2.429  48.447  -12.606   8.850   0.612  -0.724  H8   R85  50  
R85  H9   H9   H   0  1  N  N  N  -1.597  47.253  -14.177   7.263   0.587  -2.653  H9   R85  51  
R85  H10  H10  H   0  1  N  N  N  -0.173  46.830  -13.167   7.077  -0.851  -1.621  H10  R85  52  
R85  H11  H11  H   0  1  N  N  N   0.460  47.916  -15.331   5.353   1.666  -1.508  H11  R85  53  
R85  H12  H12  H   0  1  N  N  N   0.999  48.852  -13.896   4.867   0.101  -2.203  H12  R85  54  
R85  H13  H13  H   0  1  N  N  N  -2.257  47.638   -9.213   9.462   2.763   0.340  H13  R85  55  
R85  H14  H14  H   0  1  N  N  N  -2.509  49.195  -10.071   8.294   4.106   0.294  H14  R85  56  
R85  H15  H15  H   0  1  N  N  N  -3.282  47.695  -10.686   8.000   2.706   1.354  H15  R85  57  
R85  H16  H16  H   0  1  N  N  N  -0.115  47.420   -9.279   7.532   2.374  -2.788  H16  R85  58  
R85  H17  H17  H   0  1  N  N  N   0.851  47.497  -10.792   8.028   3.918  -2.054  H17  R85  59  
R85  H18  H18  H   0  1  N  N  N   0.237  49.009  -10.040   9.181   2.564  -2.146  H18  R85  60  
R85  H19  H19  H   0  1  N  N  N   2.416  55.109  -22.662  -1.315  -3.052  -1.149  H19  R85  61  
R85  H20  H20  H   0  1  N  N  N  -0.457  47.777  -19.954  -4.299   2.880   3.078  H20  R85  62  
R85  H21  H21  H   0  1  N  N  N  -0.381  51.633  -23.665  -5.509  -1.082  -0.330  H21  R85  63  
R85  H22  H22  H   0  1  N  N  N  -4.407  48.828  -24.566  -8.981  -1.539  -0.882  H22  R85  64  
R85  H23  H23  H   0  1  N  N  N  -4.355  49.968  -25.953  -7.551  -1.763   0.154  H23  R85  65  
R85  H24  H24  H   0  1  N  N  N  -2.987  48.840  -25.667  -8.940  -0.819   0.746  H24  R85  66  
R85  H25  H25  H   0  1  N  N  N  -3.853  52.383  -22.695  -8.491   2.511  -1.712  H25  R85  67  
R85  H26  H26  H   0  1  N  N  N  -4.909  52.087  -24.117  -9.569   1.135  -2.050  H26  R85  68  
R85  H27  H27  H   0  1  N  N  N  -4.896  50.922  -22.749  -9.528   1.855  -0.422  H27  R85  69  
R85  H28  H28  H   0  1  N  N  N  -3.589  48.320  -22.792  -7.940   2.784   0.859  H28  R85  70  
R85  H29  H29  H   0  1  N  N  N  -2.563  47.026  -20.972  -6.502   3.842   2.554  H29  R85  71  
R85  H30  H30  H   0  1  N  N  N   0.630  49.840  -20.731  -3.526   0.857   1.909  H30  R85  72  
R85  H31  H31  H   0  1  N  N  N   2.117  53.950  -18.383  -0.727   1.687   1.105  H31  R85  73  
R85  H32  H32  H   0  1  N  N  N  -0.721  51.825  -18.997   0.858  -1.432   0.744  H32  R85  74  
R85  H33  H33  H   0  1  N  N  N   4.521  53.273  -15.343   2.928   4.144   0.643  H33  R85  75  
R85  H34  H34  H   0  1  N  N  N   3.011  52.904  -14.442   2.655   3.932  -1.103  H34  R85  76  
R85  H35  H35  H   0  1  N  N  N   3.939  51.578  -15.222   1.623   5.042  -0.169  H35  R85  77  
R85  H37  H37  H   0  1  N  N  N  -5.632  48.670  -19.131   3.203  -6.065   1.614  H37  R85  78  
R85  H38  H38  H   0  1  N  N  N  -5.354  50.366  -19.651   4.968  -5.877   1.751  H38  R85  79  
R85  H39  H39  H   0  1  N  N  N  -4.510  49.020  -20.489   3.897  -5.138   2.966  H39  R85  80  
#   #
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
R85  C28  P    SING  N  N   1  
R85  O1   P    DOUB  N  N   2  
R85  CL   C20  SING  N  N   3  
R85  P    C29  SING  N  N   4  
R85  P    C27  SING  N  N   5  
R85  C27  C26  DOUB  Y  N   6  
R85  C27  C22  SING  Y  N   7  
R85  C20  C19  DOUB  Y  N   8  
R85  C20  C21  SING  Y  N   9  
R85  N7   C22  SING  N  N  10  
R85  N7   C21  SING  N  N  11  
R85  C26  C25  SING  Y  N  12  
R85  C22  C23  DOUB  Y  N  13  
R85  C19  N5   SING  Y  N  14  
R85  C21  N6   DOUB  Y  N  15  
R85  C25  C24  DOUB  Y  N  16  
R85  C23  C24  SING  Y  N  17  
R85  N5   C18  DOUB  Y  N  18  
R85  N6   C18  SING  Y  N  19  
R85  C18  N4   SING  N  N  20  
R85  C    N    SING  N  N  21  
R85  N4   C6   SING  N  N  22  
R85  C1   N    SING  Y  N  23  
R85  C1   C2   DOUB  Y  N  24  
R85  N    N1   SING  Y  N  25  
R85  C5   C6   DOUB  Y  N  26  
R85  C5   C4   SING  Y  N  27  
R85  C6   C7   SING  Y  N  28  
R85  C2   C4   SING  N  N  29  
R85  C2   C3   SING  Y  N  30  
R85  N1   C3   DOUB  Y  N  31  
R85  C4   C9   DOUB  Y  N  32  
R85  C7   O    SING  N  N  33  
R85  C7   C8   DOUB  Y  N  34  
R85  O    C17  SING  N  N  35  
R85  C9   C8   SING  Y  N  36  
R85  C9   N2   SING  N  N  37  
R85  N2   C14  SING  N  N  38  
R85  N2   C10  SING  N  N  39  
R85  C14  C13  SING  N  N  40  
R85  C10  C11  SING  N  N  41  
R85  C13  C12  SING  N  N  42  
R85  C11  C12  SING  N  N  43  
R85  C12  N3   SING  N  N  44  
R85  N3   C16  SING  N  N  45  
R85  N3   C15  SING  N  N  46  
R85  C1   H1   SING  N  N  47  
R85  C3   H2   SING  N  N  48  
R85  C8   H3   SING  N  N  49  
R85  C10  H4   SING  N  N  50  
R85  C10  H5   SING  N  N  51  
R85  C11  H6   SING  N  N  52  
R85  C11  H7   SING  N  N  53  
R85  C12  H8   SING  N  N  54  
R85  C13  H9   SING  N  N  55  
R85  C13  H10  SING  N  N  56  
R85  C14  H11  SING  N  N  57  
R85  C14  H12  SING  N  N  58  
R85  C15  H13  SING  N  N  59  
R85  C15  H14  SING  N  N  60  
R85  C15  H15  SING  N  N  61  
R85  C16  H16  SING  N  N  62  
R85  C16  H17  SING  N  N  63  
R85  C16  H18  SING  N  N  64  
R85  C19  H19  SING  N  N  65  
R85  C24  H20  SING  N  N  66  
R85  N7   H21  SING  N  N  67  
R85  C28  H22  SING  N  N  68  
R85  C28  H23  SING  N  N  69  
R85  C28  H24  SING  N  N  70  
R85  C29  H25  SING  N  N  71  
R85  C29  H26  SING  N  N  72  
R85  C29  H27  SING  N  N  73  
R85  C26  H28  SING  N  N  74  
R85  C25  H29  SING  N  N  75  
R85  C23  H30  SING  N  N  76  
R85  N4   H31  SING  N  N  77  
R85  C5   H32  SING  N  N  78  
R85  C17  H33  SING  N  N  79  
R85  C17  H34  SING  N  N  80  
R85  C17  H35  SING  N  N  81  
R85  C    H37  SING  N  N  82  
R85  C    H38  SING  N  N  83  
R85  C    H39  SING  N  N  84  
#   #
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
R85  InChI             InChI                 1.03   "InChI=1S/C30H38ClN8O2P/c1-37(2)21-11-13-39(14-12-21)26-16-27(41-4)25(15-22(26)20-17-33-38(3)19-20)35-30-32-18-23(31)29(36-30)34-24-9-7-8-10-28(24)42(5,6)40/h7-10,15-19,21H,11-14H2,1-6H3,(H2,32,34,35,36)"  
R85  InChIKey          InChI                 1.03   VRANZECSVKDQPO-UHFFFAOYSA-N  
R85  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5"  
R85  SMILES            CACTVS                3.385  "COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5"  
R85  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1cc(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl"  
R85  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1cc(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          R85
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
R85  "Create component"  2020-09-17  PDBE  
R85  "Initial release"   2021-06-02  RCSB  
##
