data_JAU
#

_chem_comp.id                                   JAU
_chem_comp.name                                 "5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H36 Cl2 N7 O P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-09
_chem_comp.pdbx_modified_date                   2022-04-15
_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                       588.512
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JAU
_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       7ER2
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
JAU  C14  C1   C   0  1  Y  N  N  -48.577  -2.609  -21.177   6.972   2.641  -1.390  C14  JAU   1  
JAU  C11  C2   C   0  1  N  N  N  -49.881  -4.295  -25.080   8.907  -1.404  -2.062  C11  JAU   2  
JAU  C10  C3   C   0  1  N  N  N  -52.340  -4.483  -23.380   8.202  -1.796   0.804  C10  JAU   3  
JAU  C13  C4   C   0  1  Y  N  N  -49.254  -3.135  -22.242   7.501   1.363  -1.434  C13  JAU   4  
JAU  C02  C5   C   0  1  Y  N  N  -53.853   0.870  -22.578   3.016  -1.411   1.525  C02  JAU   5  
JAU  C03  C6   C   0  1  Y  N  N  -54.805   1.607  -21.958   1.648  -1.318   1.695  C03  JAU   6  
JAU  C05  C7   C   0  1  Y  N  N  -52.896   0.269  -21.876   3.663  -0.424   0.775  C05  JAU   7  
JAU  C07  C8   C   0  1  Y  N  N  -50.775  -1.271  -22.148   5.687   0.570  -0.080  C07  JAU   8  
JAU  C08  C9   C   0  1  Y  N  N  -50.330  -2.472  -22.730   6.861   0.327  -0.781  C08  JAU   9  
JAU  C15  C10  C   0  1  Y  N  N  -48.995  -1.423  -20.623   5.804   2.885  -0.693  C15  JAU  10  
JAU  C16  C11  C   0  1  Y  N  N  -50.097  -0.752  -21.111   5.157   1.853  -0.042  C16  JAU  11  
JAU  C18  C12  C   0  1  Y  N  N  -53.835   1.130  -20.015   1.634   0.617   0.442  C18  JAU  12  
JAU  C20  C13  C   0  1  Y  N  N  -52.932   0.700  -17.801  -0.485   1.663  -0.046  C20  JAU  13  
JAU  C21  C14  C   0  1  Y  N  N  -52.847   0.972  -16.444  -1.167   2.849   0.195  C21  JAU  14  
JAU  C22  C15  C   0  1  Y  N  N  -51.862   0.269  -15.773  -2.547   2.851   0.257  C22  JAU  15  
JAU  C24  C16  C   0  1  Y  N  N  -51.049  -0.605  -16.362  -3.253   1.667   0.079  C24  JAU  16  
JAU  C26  C17  C   0  1  N  N  N  -50.445  -2.486  -14.727  -5.130   0.787   1.215  C26  JAU  17  
JAU  C27  C18  C   0  1  N  N  N  -50.623  -2.390  -13.219  -6.648   0.925   1.351  C27  JAU  18  
JAU  C28  C19  C   0  1  N  N  N  -49.451  -1.737  -12.704  -7.311   0.550   0.022  C28  JAU  19  
JAU  C30  C20  C   0  1  N  N  N  -48.967  -1.783  -10.591  -7.573  -1.228  -1.601  C30  JAU  20  
JAU  C31  C21  C   0  1  N  N  N  -48.362  -2.789   -9.615  -7.178  -2.670  -1.928  C31  JAU  21  
JAU  C33  C22  C   0  1  N  N  N  -47.623  -4.775   -9.754  -7.381  -4.967  -1.188  C33  JAU  22  
JAU  C34  C23  C   0  1  N  N  N  -47.702  -3.696  -11.564  -7.119  -3.189   0.435  C34  JAU  23  
JAU  C35  C24  C   0  1  N  N  N  -49.204  -3.625  -11.853  -7.514  -1.747   0.762  C35  JAU  24  
JAU  C36  C25  C   0  1  N  N  N  -49.537  -0.349  -13.026  -6.759   1.450  -1.087  C36  JAU  25  
JAU  C37  C26  C   0  1  N  N  N  -49.283  -0.245  -14.521  -5.238   1.297  -1.151  C37  JAU  26  
JAU  C38  C27  C   0  1  Y  N  N  -51.133  -0.886  -17.713  -2.570   0.482  -0.161  C38  JAU  27  
JAU  C39  C28  C   0  1  Y  N  N  -52.110  -0.204  -18.424  -1.190   0.481  -0.224  C39  JAU  28  
JAU  N04  N1   N   0  1  Y  N  N  -54.741   1.710  -20.675   0.994  -0.303   1.147  N04  JAU  29  
JAU  N06  N2   N   0  1  N  N  N  -51.951  -0.506  -22.677   5.035  -0.477   0.577  N06  JAU  30  
JAU  N17  N3   N   0  1  Y  N  N  -52.902   0.414  -20.578   2.944   0.565   0.255  N17  JAU  31  
JAU  N19  N4   N   0  1  N  N  N  -53.897   1.333  -18.600   0.914   1.662  -0.115  N19  JAU  32  
JAU  N25  N5   N   0  1  N  N  N  -50.107  -1.198  -15.418  -4.651   1.668   0.143  N25  JAU  33  
JAU  N29  N6   N   0  1  N  N  N  -49.673  -2.382  -11.626  -7.016  -0.854  -0.294  N29  JAU  34  
JAU  N32  N7   N   0  1  N  N  N  -47.463  -3.617  -10.215  -7.676  -3.563  -0.872  N32  JAU  35  
JAU  O12  O1   O   0  1  N  N  N  -51.721  -2.431  -25.063   6.496  -2.306  -1.232  O12  JAU  36  
JAU  P09  P1   P   0  1  N  N  N  -51.122  -3.326  -24.136   7.555  -1.348  -0.840  P09  JAU  37  
JAU  CL1  CL1  CL  0  0  N  N  N  -53.860   0.706  -24.287   3.912  -2.720   2.231  CL1  JAU  38  
JAU  CL2  CL2  CL  0  0  N  N  N  -51.458   0.345  -14.081  -3.400   4.333   0.558  CL2  JAU  39  
JAU  H1   H1   H   0  1  N  N  N  -47.718  -3.123  -20.773   7.476   3.450  -1.898  H1   JAU  40  
JAU  H2   H2   H   0  1  N  N  N  -49.383  -5.009  -24.407   8.519  -1.136  -3.045  H2   JAU  41  
JAU  H3   H3   H   0  1  N  N  N  -50.384  -4.844  -25.890   9.686  -0.698  -1.774  H3   JAU  42  
JAU  H4   H4   H   0  1  N  N  N  -49.133  -3.613  -25.509   9.323  -2.410  -2.098  H4   JAU  43  
JAU  H5   H5   H   0  1  N  N  N  -53.088  -3.910  -22.812   8.981  -1.090   1.092  H5   JAU  44  
JAU  H6   H6   H   0  1  N  N  N  -52.843  -5.056  -24.173   7.394  -1.763   1.534  H6   JAU  45  
JAU  H7   H7   H   0  1  N  N  N  -51.817  -5.175  -22.703   8.618  -2.803   0.768  H7   JAU  46  
JAU  H8   H8   H   0  1  N  N  N  -48.936  -4.066  -22.688   8.414   1.175  -1.979  H8   JAU  47  
JAU  H9   H9   H   0  1  N  N  N  -55.590   2.091  -22.519   1.117  -2.063   2.268  H9   JAU  48  
JAU  H10  H10  H   0  1  N  N  N  -48.450  -1.008  -19.788   5.396   3.885  -0.657  H10  JAU  49  
JAU  H11  H11  H   0  1  N  N  N  -50.411   0.180  -20.664   4.244   2.045   0.502  H11  JAU  50  
JAU  H12  H12  H   0  1  N  N  N  -53.499   1.677  -15.950  -0.619   3.769   0.333  H12  JAU  51  
JAU  H13  H13  H   0  1  N  N  N  -51.384  -2.865  -15.156  -4.655   1.067   2.155  H13  JAU  52  
JAU  H14  H14  H   0  1  N  N  N  -49.635  -3.202  -14.928  -4.879  -0.246   0.975  H14  JAU  53  
JAU  H15  H15  H   0  1  N  N  N  -51.521  -1.801  -12.980  -7.006   0.259   2.136  H15  JAU  54  
JAU  H16  H16  H   0  1  N  N  N  -50.718  -3.396  -12.784  -6.899   1.955   1.604  H16  JAU  55  
JAU  H17  H17  H   0  1  N  N  N  -48.576  -2.154  -13.224  -8.389   0.687   0.101  H17  JAU  56  
JAU  H18  H18  H   0  1  N  N  N  -48.153  -1.183  -11.024  -7.180  -0.561  -2.368  H18  JAU  57  
JAU  H19  H19  H   0  1  N  N  N  -49.652  -1.125  -10.036  -8.660  -1.147  -1.571  H19  JAU  58  
JAU  H20  H20  H   0  1  N  N  N  -47.853  -2.238   -8.810  -7.614  -2.959  -2.884  H20  JAU  59  
JAU  H21  H21  H   0  1  N  N  N  -49.172  -3.398   -9.187  -6.092  -2.745  -1.986  H21  JAU  60  
JAU  H22  H22  H   0  1  N  N  N  -47.442  -4.767   -8.669  -7.819  -5.611  -0.425  H22  JAU  61  
JAU  H23  H23  H   0  1  N  N  N  -48.652  -5.109   -9.951  -7.805  -5.217  -2.161  H23  JAU  62  
JAU  H24  H24  H   0  1  N  N  N  -46.915  -5.463  -10.238  -6.302  -5.115  -1.213  H24  JAU  63  
JAU  H25  H25  H   0  1  N  N  N  -47.306  -4.648  -11.946  -6.032  -3.270   0.404  H25  JAU  64  
JAU  H26  H26  H   0  1  N  N  N  -47.197  -2.860  -12.070  -7.511  -3.857   1.202  H26  JAU  65  
JAU  H27  H27  H   0  1  N  N  N  -49.732  -4.335  -11.200  -8.600  -1.672   0.820  H27  JAU  66  
JAU  H28  H28  H   0  1  N  N  N  -49.383  -3.892  -12.905  -7.077  -1.458   1.718  H28  JAU  67  
JAU  H29  H29  H   0  1  N  N  N  -48.777   0.220  -12.470  -7.195   1.159  -2.042  H29  JAU  68  
JAU  H30  H30  H   0  1  N  N  N  -50.537   0.038  -12.781  -7.012   2.488  -0.872  H30  JAU  69  
JAU  H31  H31  H   0  1  N  N  N  -48.218  -0.455  -14.697  -4.986   0.261  -1.380  H31  JAU  70  
JAU  H32  H32  H   0  1  N  N  N  -49.509   0.786  -14.830  -4.840   1.948  -1.930  H32  JAU  71  
JAU  H33  H33  H   0  1  N  N  N  -50.474  -1.597  -18.189  -3.118  -0.438  -0.299  H33  JAU  72  
JAU  H34  H34  H   0  1  N  N  N  -52.225  -0.387  -19.482  -0.659  -0.441  -0.411  H34  JAU  73  
JAU  H35  H35  H   0  1  N  N  N  -52.102  -0.528  -23.665   5.542  -1.241   0.895  H35  JAU  74  
JAU  H36  H36  H   0  1  N  N  N  -54.606   1.908  -18.193   1.379   2.392  -0.553  H36  JAU  75  
#   #
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
JAU  C11  P09  SING  N  N   1  
JAU  O12  P09  DOUB  N  N   2  
JAU  CL1  C02  SING  N  N   3  
JAU  P09  C10  SING  N  N   4  
JAU  P09  C08  SING  N  N   5  
JAU  C08  C13  DOUB  Y  N   6  
JAU  C08  C07  SING  Y  N   7  
JAU  N06  C07  SING  N  N   8  
JAU  N06  C05  SING  N  N   9  
JAU  C02  C03  DOUB  Y  N  10  
JAU  C02  C05  SING  Y  N  11  
JAU  C13  C14  SING  Y  N  12  
JAU  C07  C16  DOUB  Y  N  13  
JAU  C03  N04  SING  Y  N  14  
JAU  C05  N17  DOUB  Y  N  15  
JAU  C14  C15  DOUB  Y  N  16  
JAU  C16  C15  SING  Y  N  17  
JAU  N04  C18  DOUB  Y  N  18  
JAU  N17  C18  SING  Y  N  19  
JAU  C18  N19  SING  N  N  20  
JAU  N19  C20  SING  N  N  21  
JAU  C39  C20  DOUB  Y  N  22  
JAU  C39  C38  SING  Y  N  23  
JAU  C20  C21  SING  Y  N  24  
JAU  C38  C24  DOUB  Y  N  25  
JAU  C21  C22  DOUB  Y  N  26  
JAU  C24  C22  SING  Y  N  27  
JAU  C24  N25  SING  N  N  28  
JAU  C22  CL2  SING  N  N  29  
JAU  N25  C26  SING  N  N  30  
JAU  N25  C37  SING  N  N  31  
JAU  C26  C27  SING  N  N  32  
JAU  C37  C36  SING  N  N  33  
JAU  C27  C28  SING  N  N  34  
JAU  C36  C28  SING  N  N  35  
JAU  C28  N29  SING  N  N  36  
JAU  C35  N29  SING  N  N  37  
JAU  C35  C34  SING  N  N  38  
JAU  N29  C30  SING  N  N  39  
JAU  C34  N32  SING  N  N  40  
JAU  C30  C31  SING  N  N  41  
JAU  N32  C33  SING  N  N  42  
JAU  N32  C31  SING  N  N  43  
JAU  C14  H1   SING  N  N  44  
JAU  C11  H2   SING  N  N  45  
JAU  C11  H3   SING  N  N  46  
JAU  C11  H4   SING  N  N  47  
JAU  C10  H5   SING  N  N  48  
JAU  C10  H6   SING  N  N  49  
JAU  C10  H7   SING  N  N  50  
JAU  C13  H8   SING  N  N  51  
JAU  C03  H9   SING  N  N  52  
JAU  C15  H10  SING  N  N  53  
JAU  C16  H11  SING  N  N  54  
JAU  C21  H12  SING  N  N  55  
JAU  C26  H13  SING  N  N  56  
JAU  C26  H14  SING  N  N  57  
JAU  C27  H15  SING  N  N  58  
JAU  C27  H16  SING  N  N  59  
JAU  C28  H17  SING  N  N  60  
JAU  C30  H18  SING  N  N  61  
JAU  C30  H19  SING  N  N  62  
JAU  C31  H20  SING  N  N  63  
JAU  C31  H21  SING  N  N  64  
JAU  C33  H22  SING  N  N  65  
JAU  C33  H23  SING  N  N  66  
JAU  C33  H24  SING  N  N  67  
JAU  C34  H25  SING  N  N  68  
JAU  C34  H26  SING  N  N  69  
JAU  C35  H27  SING  N  N  70  
JAU  C35  H28  SING  N  N  71  
JAU  C36  H29  SING  N  N  72  
JAU  C36  H30  SING  N  N  73  
JAU  C37  H31  SING  N  N  74  
JAU  C37  H32  SING  N  N  75  
JAU  C38  H33  SING  N  N  76  
JAU  C39  H34  SING  N  N  77  
JAU  N06  H35  SING  N  N  78  
JAU  N19  H36  SING  N  N  79  
#   #
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
JAU  InChI             InChI                 1.03   "InChI=1S/C28H36Cl2N7OP/c1-35-14-16-36(17-15-35)21-10-12-37(13-11-21)25-9-8-20(18-22(25)29)32-28-31-19-23(30)27(34-28)33-24-6-4-5-7-26(24)39(2,3)38/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34)"  
JAU  InChIKey          InChI                 1.03   YVGYDPFKZQBIRJ-UHFFFAOYSA-N  
JAU  SMILES_CANONICAL  CACTVS                3.385  "CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl"  
JAU  SMILES            CACTVS                3.385  "CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl"  
JAU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl"  
JAU  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          JAU
_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-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-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
JAU  "Create component"  2021-05-09  PDBJ  
JAU  "Initial release"   2022-04-20  RCSB  
##
