data_J5U
# 
_chem_comp.id                                    J5U 
_chem_comp.name                                  "2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H37 N9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-25 
_chem_comp.pdbx_modified_date                    2023-06-02 
_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                        543.729 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J5U 
_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        7ZI8 
_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 
J5U C4  C1  C 0 1 Y N N -11.676 -31.576 10.116 -3.245 -0.805 -0.193 C4  J5U 1  
J5U C14 C2  C 0 1 Y N N -10.247 -36.735 11.469 2.182  -2.302 -0.274 C14 J5U 2  
J5U C5  C3  C 0 1 Y N N -10.835 -29.540 9.940  -4.701 0.829  -0.674 C5  J5U 3  
J5U C6  C4  C 0 1 Y N N -10.947 -28.113 9.794  -5.819 1.743  -0.351 C6  J5U 4  
J5U C11 C5  C 0 1 Y N N -12.140 -33.918 9.783  -1.563 -2.517 0.036  C11 J5U 5  
J5U C7  C6  C 0 1 Y N N -12.356 -26.323 9.723  -7.242 3.437  -1.016 C7  J5U 6  
J5U C8  C7  C 0 1 Y N N -11.285 -25.467 9.467  -7.850 3.405  0.236  C8  J5U 7  
J5U C9  C8  C 0 1 Y N N -10.012 -26.065 9.364  -7.388 2.485  1.174  C9  J5U 8  
J5U C10 C9  C 0 1 Y N N -9.670  -30.221 10.101 -4.096 0.826  -1.876 C10 J5U 9  
J5U C12 C10 C 0 1 Y N N -11.477 -34.677 10.750 -0.261 -2.052 0.148  C12 J5U 10 
J5U C13 C11 C 0 1 Y N N -11.000 -35.956 10.455 0.787  -2.794 -0.389 C13 J5U 11 
J5U N1  N1  N 0 1 N N N -12.565 -32.585 10.059 -2.619 -1.775 0.574  N1  J5U 12 
J5U N2  N2  N 0 1 Y N N -11.986 -30.320 9.960  -4.227 -0.057 0.203  N2  J5U 13 
J5U C3  C12 C 0 1 N N N -14.018 -32.306 10.061 -3.064 -2.023 1.947  C3  J5U 14 
J5U N3  N3  N 0 1 Y N N -12.171 -27.624 9.889  -6.240 2.600  -1.272 N3  J5U 15 
J5U C1  C13 C 0 1 N N N -16.126 -31.890 11.306 -2.766 -1.357 4.337  C1  J5U 16 
J5U C2  C14 C 0 1 N N N -14.639 -32.185 11.438 -2.364 -1.045 2.894  C2  J5U 17 
J5U N4  N4  N 0 1 N N N -13.613 -25.907 9.843  -7.677 4.329  -1.985 N4  J5U 18 
J5U N5  N5  N 0 1 N N N -8.898  -25.340 9.117  -7.963 2.418  2.434  N5  J5U 19 
J5U N6  N6  N 0 1 Y N N -9.857  -27.383 9.517  -6.378 1.682  0.851  N6  J5U 20 
J5U S1  S1  S 0 1 Y N N -9.984  -31.904 10.217 -2.825 -0.393 -1.853 S1  J5U 21 
J5U C15 C15 C 0 1 Y N N -10.047 -38.114 11.404 3.241  -3.036 -0.815 C15 J5U 22 
J5U C16 C16 C 0 1 Y N N -9.292  -38.763 12.364 4.524  -2.531 -0.686 C16 J5U 23 
J5U C17 C17 C 0 1 Y N N -8.666  -38.015 13.348 4.714  -1.327 -0.033 C17 J5U 24 
J5U C18 C18 C 0 1 N N N -7.863  -38.581 14.497 6.109  -0.773 0.110  C18 J5U 25 
J5U C19 C19 C 0 1 N N N -6.992  -39.824 14.306 6.155  0.646  -0.461 C19 J5U 26 
J5U N7  N7  N 0 1 N N N -5.945  -39.916 15.343 7.514  1.186  -0.322 N7  J5U 27 
J5U C20 C20 C 0 1 N N N -5.187  -41.183 15.336 7.865  1.370  1.092  C20 J5U 28 
J5U C21 C21 C 0 1 N N N -5.042  -41.794 16.719 9.312  1.857  1.197  C21 J5U 29 
J5U N8  N8  N 0 1 N N N -4.577  -40.865 17.752 9.457  3.116  0.452  N8  J5U 30 
J5U C22 C22 C 0 1 N N N -3.121  -40.691 17.720 10.816 3.656  0.591  C22 J5U 31 
J5U C23 C23 C 0 1 N N N -5.295  -39.594 17.697 9.106  2.932  -0.963 C23 J5U 32 
J5U C24 C24 C 0 1 N N N -6.441  -39.650 16.713 7.659  2.444  -1.067 C24 J5U 33 
J5U N9  N9  N 0 1 Y N N -8.819  -36.685 13.405 3.695  -0.656 0.468  N9  J5U 34 
J5U C25 C25 C 0 1 Y N N -9.559  -36.070 12.476 2.457  -1.097 0.370  C25 J5U 35 
J5U C26 C26 C 0 1 Y N N -11.173 -36.434 9.162  0.523  -4.000 -1.036 C26 J5U 36 
J5U C27 C27 C 0 1 Y N N -11.839 -35.690 8.206  -0.776 -4.456 -1.143 C27 J5U 37 
J5U C28 C28 C 0 1 Y N N -12.299 -34.406 8.492  -1.818 -3.718 -0.615 C28 J5U 38 
J5U C29 C29 C 0 1 N N N -12.960 -33.597 7.440  -3.233 -4.222 -0.735 C29 J5U 39 
J5U H1  H1  H 0 1 N N N -11.423 -24.402 9.354  -8.665 4.073  0.472  H1  J5U 40 
J5U H2  H2  H 0 1 N N N -8.690  -29.769 10.149 -4.341 1.468  -2.709 H2  J5U 41 
J5U H3  H3  H 0 1 N N N -11.331 -34.269 11.739 -0.061 -1.116 0.649  H3  J5U 42 
J5U H4  H4  H 0 1 N N N -14.186 -31.360 9.525  -4.143 -1.881 2.011  H4  J5U 43 
J5U H5  H5  H 0 1 N N N -14.524 -33.124 9.528  -2.814 -3.045 2.231  H5  J5U 44 
J5U H6  H6  H 0 1 N N N -16.573 -31.803 12.307 -2.471 -2.377 4.584  H6  J5U 45 
J5U H7  H7  H 0 1 N N N -16.265 -30.946 10.759 -2.268 -0.661 5.012  H7  J5U 46 
J5U H8  H8  H 0 1 N N N -16.615 -32.708 10.756 -3.846 -1.256 4.443  H8  J5U 47 
J5U H9  H9  H 0 1 N N N -14.501 -33.129 11.986 -1.284 -1.146 2.788  H9  J5U 48 
J5U H10 H10 H 0 1 N N N -14.151 -31.367 11.988 -2.660 -0.026 2.647  H10 J5U 49 
J5U H11 H11 H 0 1 N N N -14.205 -26.687 10.044 -7.250 4.345  -2.855 H11 J5U 50 
J5U H12 H12 H 0 1 N N N -13.674 -25.242 10.587 -8.408 4.936  -1.791 H12 J5U 51 
J5U H13 H13 H 0 1 N N N -8.104  -25.947 9.089  -8.692 3.014  2.667  H13 J5U 52 
J5U H14 H14 H 0 1 N N N -8.992  -24.874 8.237  -7.637 1.775  3.082  H14 J5U 53 
J5U H15 H15 H 0 1 N N N -10.486 -38.680 10.596 3.063  -3.974 -1.320 H15 J5U 54 
J5U H16 H16 H 0 1 N N N -9.192  -39.838 12.347 5.366  -3.071 -1.092 H16 J5U 55 
J5U H17 H17 H 0 1 N N N -7.193  -37.778 14.837 6.384  -0.750 1.164  H17 J5U 56 
J5U H18 H18 H 0 1 N N N -8.582  -38.821 15.294 6.809  -1.407 -0.435 H18 J5U 57 
J5U H19 H19 H 0 1 N N N -7.629  -40.719 14.361 5.879  0.622  -1.516 H19 J5U 58 
J5U H20 H20 H 0 1 N N N -6.512  -39.776 13.317 5.454  1.279  0.083  H20 J5U 59 
J5U H22 H22 H 0 1 N N N -5.711  -41.901 14.688 7.199  2.109  1.539  H22 J5U 60 
J5U H23 H23 H 0 1 N N N -4.183  -40.989 14.931 7.762  0.422  1.620  H23 J5U 61 
J5U H24 H24 H 0 1 N N N -6.023  -42.185 17.026 9.566  2.023  2.244  H24 J5U 62 
J5U H25 H25 H 0 1 N N N -4.322  -42.623 16.654 9.980  1.107  0.775  H25 J5U 63 
J5U H27 H27 H 0 1 N N N -2.818  -39.988 18.510 11.535 2.935  0.202  H27 J5U 64 
J5U H28 H28 H 0 1 N N N -2.632  -41.662 17.886 10.896 4.588  0.031  H28 J5U 65 
J5U H29 H29 H 0 1 N N N -2.821  -40.293 16.740 11.026 3.846  1.644  H29 J5U 66 
J5U H30 H30 H 0 1 N N N -4.597  -38.802 17.389 9.209  3.880  -1.490 H30 J5U 67 
J5U H31 H31 H 0 1 N N N -5.692  -39.364 18.697 9.771  2.193  -1.409 H31 J5U 68 
J5U H32 H32 H 0 1 N N N -6.973  -38.687 16.723 7.405  2.279  -2.114 H32 J5U 69 
J5U H33 H33 H 0 1 N N N -7.132  -40.453 17.009 6.991  3.195  -0.645 H33 J5U 70 
J5U H34 H34 H 0 1 N N N -9.626  -34.993 12.511 1.648  -0.517 0.788  H34 J5U 71 
J5U H35 H35 H 0 1 N N N -10.780 -37.405 8.899  1.334  -4.577 -1.454 H35 J5U 72 
J5U H36 H36 H 0 1 N N N -12.005 -36.109 7.225  -0.979 -5.389 -1.648 H36 J5U 73 
J5U H37 H37 H 0 1 N N N -14.042 -33.794 7.451  -3.473 -4.840 0.130  H37 J5U 74 
J5U H38 H38 H 0 1 N N N -12.780 -32.529 7.632  -3.918 -3.376 -0.779 H38 J5U 75 
J5U H39 H39 H 0 1 N N N -12.548 -33.868 6.457  -3.331 -4.816 -1.644 H39 J5U 76 
# 
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 
J5U C29 C28 SING N N 1  
J5U C27 C28 DOUB Y N 2  
J5U C27 C26 SING Y N 3  
J5U C28 C11 SING Y N 4  
J5U N5  C9  SING N N 5  
J5U C26 C13 DOUB Y N 6  
J5U C9  C8  DOUB Y N 7  
J5U C9  N6  SING Y N 8  
J5U C8  C7  SING Y N 9  
J5U N6  C6  DOUB Y N 10 
J5U C7  N4  SING N N 11 
J5U C7  N3  DOUB Y N 12 
J5U C11 N1  SING N N 13 
J5U C11 C12 DOUB Y N 14 
J5U C6  N3  SING Y N 15 
J5U C6  C5  SING N N 16 
J5U C5  N2  SING Y N 17 
J5U C5  C10 DOUB Y N 18 
J5U N2  C4  DOUB Y N 19 
J5U N1  C3  SING N N 20 
J5U N1  C4  SING N N 21 
J5U C3  C2  SING N N 22 
J5U C10 S1  SING Y N 23 
J5U C4  S1  SING Y N 24 
J5U C13 C12 SING Y N 25 
J5U C13 C14 SING N N 26 
J5U C1  C2  SING N N 27 
J5U C15 C14 DOUB Y N 28 
J5U C15 C16 SING Y N 29 
J5U C14 C25 SING Y N 30 
J5U C16 C17 DOUB Y N 31 
J5U C25 N9  DOUB Y N 32 
J5U C17 N9  SING Y N 33 
J5U C17 C18 SING N N 34 
J5U C19 C18 SING N N 35 
J5U C19 N7  SING N N 36 
J5U C20 N7  SING N N 37 
J5U C20 C21 SING N N 38 
J5U N7  C24 SING N N 39 
J5U C24 C23 SING N N 40 
J5U C21 N8  SING N N 41 
J5U C23 N8  SING N N 42 
J5U C22 N8  SING N N 43 
J5U C8  H1  SING N N 44 
J5U C10 H2  SING N N 45 
J5U C12 H3  SING N N 46 
J5U C3  H4  SING N N 47 
J5U C3  H5  SING N N 48 
J5U C1  H6  SING N N 49 
J5U C1  H7  SING N N 50 
J5U C1  H8  SING N N 51 
J5U C2  H9  SING N N 52 
J5U C2  H10 SING N N 53 
J5U N4  H11 SING N N 54 
J5U N4  H12 SING N N 55 
J5U N5  H13 SING N N 56 
J5U N5  H14 SING N N 57 
J5U C15 H15 SING N N 58 
J5U C16 H16 SING N N 59 
J5U C18 H17 SING N N 60 
J5U C18 H18 SING N N 61 
J5U C19 H19 SING N N 62 
J5U C19 H20 SING N N 63 
J5U C20 H22 SING N N 64 
J5U C20 H23 SING N N 65 
J5U C21 H24 SING N N 66 
J5U C21 H25 SING N N 67 
J5U C22 H27 SING N N 68 
J5U C22 H28 SING N N 69 
J5U C22 H29 SING N N 70 
J5U C23 H30 SING N N 71 
J5U C23 H31 SING N N 72 
J5U C24 H32 SING N N 73 
J5U C24 H33 SING N N 74 
J5U C25 H34 SING N N 75 
J5U C26 H35 SING N N 76 
J5U C27 H36 SING N N 77 
J5U C29 H37 SING N N 78 
J5U C29 H38 SING N N 79 
J5U C29 H39 SING N N 80 
# 
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 
J5U InChI            InChI                1.06  "InChI=1S/C29H37N9S/c1-4-10-38(29-33-24(19-39-29)28-34-26(30)17-27(31)35-28)25-16-21(6-5-20(25)2)22-7-8-23(32-18-22)9-11-37-14-12-36(3)13-15-37/h5-8,16-19H,4,9-15H2,1-3H3,(H4,30,31,34,35)" 
J5U InChIKey         InChI                1.06  YNFSLZUCOOMOSV-UHFFFAOYSA-N                                                                                                                                                                  
J5U SMILES_CANONICAL CACTVS               3.385 "CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4"                                                                                                                            
J5U SMILES           CACTVS               3.385 "CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4"                                                                                                                            
J5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N"                                                                                                                            
J5U SMILES           "OpenEye OEToolkits" 2.0.7 "CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           J5U 
_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        "2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-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 
J5U "Create component"  2022-04-25 PDBE 
J5U "Modify descriptor" 2022-08-22 RCSB 
J5U "Initial release"   2023-06-07 RCSB 
# 
