data_J9I
# 
_chem_comp.id                                    J9I 
_chem_comp.name                                  "4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 N7 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                        471.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J9I 
_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        7ZI5 
_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 
J9I N1  N1  N 0 1 Y N N -12.193 -27.601 10.265 5.099  3.186  -0.223 N1  J9I 1  
J9I N3  N2  N 0 1 Y N N -11.893 -30.408 9.851  4.100  -0.315 -0.034 N3  J9I 2  
J9I C4  C1  C 0 1 Y N N -10.021 -26.027 9.881  7.447  2.104  0.549  C4  J9I 3  
J9I C5  C2  C 0 1 Y N N -10.834 -29.562 10.191 4.047  1.004  -0.221 C5  J9I 4  
J9I C6  C3  C 0 1 Y N N -11.520 -31.657 9.881  3.007  -0.980 -0.241 C6  J9I 5  
J9I C7  C4  C 0 1 Y N N -9.688  -30.216 10.532 2.849  1.481  -0.606 C7  J9I 6  
J9I C8  C5  C 0 1 Y N N -11.982 -34.030 9.284  1.603  -2.940 -0.210 C8  J9I 7  
J9I C10 C6  C 0 1 Y N N -10.885 -36.098 9.943  -0.782 -2.829 0.072  C10 J9I 8  
J9I C13 C7  C 0 1 Y N N -12.360 -34.598 8.069  1.478  -4.226 -0.723 C13 J9I 9  
J9I C15 C8  C 0 1 Y N N -10.114 -36.902 10.920 -1.995 -2.085 0.494  C15 J9I 10 
J9I C17 C9  C 0 1 Y N N -8.378  -37.162 12.586 -3.010 -0.108 1.400  C17 J9I 11 
J9I C20 C10 C 0 1 Y N N -10.361 -38.260 11.025 -3.252 -2.675 0.381  C20 J9I 12 
J9I C21 C11 C 0 1 N N N -7.930  -39.435 13.654 -5.489 0.062  1.701  C21 J9I 13 
J9I C22 C12 C 0 1 N N N -6.111  -40.932 14.030 -7.334 1.386  0.859  C22 J9I 14 
J9I C24 C13 C 0 1 N N N -4.583  -39.836 11.946 -5.611 2.600  -1.080 C24 J9I 15 
J9I C26 C14 C 0 1 N N N -2.736  -41.320 12.432 -7.456 3.923  -1.922 C26 J9I 16 
J9I C1  C15 C 0 1 Y N N -10.970 -28.112 10.138 5.223  1.881  -0.019 C1  J9I 17 
J9I C2  C16 C 0 1 Y N N -12.345 -26.262 10.197 6.128  4.002  -0.053 C2  J9I 18 
J9I C3  C17 C 0 1 Y N N -11.268 -25.423 10.019 7.345  3.482  0.342  C3  J9I 19 
J9I N2  N3  N 0 1 Y N N -9.875  -27.354 9.954  6.375  1.343  0.361  N2  J9I 20 
J9I S1  S1  S 0 1 Y N N -9.879  -31.923 10.380 1.729  0.127  -0.730 S1  J9I 21 
J9I N4  N4  N 0 1 N N N -12.330 -32.684 9.518  2.866  -2.352 -0.098 N4  J9I 22 
J9I C9  C18 C 0 1 Y N N -11.246 -34.777 10.210 0.474  -2.239 0.185  C9  J9I 23 
J9I C11 C19 C 0 1 Y N N -11.291 -36.665 8.734  -0.897 -4.121 -0.439 C11 J9I 24 
J9I C12 C20 C 0 1 Y N N -12.009 -35.926 7.807  0.231  -4.811 -0.836 C12 J9I 25 
J9I C14 C21 C 0 1 N N N -13.112 -33.815 7.051  2.706  -4.984 -1.158 C14 J9I 26 
J9I C16 C22 C 0 1 Y N N -9.097  -36.367 11.702 -1.879 -0.796 1.010  C16 J9I 27 
J9I C18 C23 C 0 1 Y N N -8.643  -38.526 12.681 -4.257 -0.696 1.280  C18 J9I 28 
J9I C19 C24 C 0 1 Y N N -9.643  -39.054 11.888 -4.376 -1.978 0.775  C19 J9I 29 
J9I N5  N5  N 0 1 N N N -6.494  -39.637 13.460 -6.009 0.825  0.558  N5  J9I 30 
J9I C23 C25 C 0 1 N N N -4.620  -41.145 13.940 -7.874 2.103  -0.380 C23 J9I 31 
J9I N6  N6  N 0 1 N N N -4.183  -41.107 12.548 -6.935 3.161  -0.779 N6  J9I 32 
J9I C25 C26 C 0 1 N N N -6.076  -39.600 12.062 -5.070 1.882  0.160  C25 J9I 33 
J9I N7  N7  N 0 1 N N N -8.931  -25.296 9.704  8.648  1.539  0.946  N7  J9I 34 
J9I H1  H1  H 0 1 N N N -8.780  -29.729 10.855 2.615  2.516  -0.805 H1  J9I 35 
J9I H2  H2  H 0 1 N N N -7.610  -36.720 13.203 -2.923 0.893  1.796  H2  J9I 36 
J9I H3  H3  H 0 1 N N N -11.134 -38.705 10.416 -3.346 -3.676 -0.015 H3  J9I 37 
J9I H4  H4  H 0 1 N N N -8.071  -39.015 14.661 -6.248 -0.640 2.046  H4  J9I 38 
J9I H5  H5  H 0 1 N N N -8.412  -40.422 13.597 -5.235 0.748  2.510  H5  J9I 39 
J9I H6  H6  H 0 1 N N N -6.415  -40.964 15.087 -8.014 0.582  1.139  H6  J9I 40 
J9I H7  H7  H 0 1 N N N -6.623  -41.733 13.477 -7.250 2.095  1.682  H7  J9I 41 
J9I H8  H8  H 0 1 N N N -4.306  -39.844 10.881 -5.695 1.890  -1.903 H8  J9I 42 
J9I H9  H9  H 0 1 N N N -4.053  -39.018 12.457 -4.930 3.404  -1.361 H9  J9I 43 
J9I H10 H10 H 0 1 N N N -2.468  -42.282 12.893 -7.543 3.266  -2.788 H10 J9I 44 
J9I H11 H11 H 0 1 N N N -2.451  -41.331 11.370 -8.437 4.327  -1.673 H11 J9I 45 
J9I H12 H12 H 0 1 N N N -2.203  -40.506 12.946 -6.774 4.741  -2.154 H12 J9I 46 
J9I H13 H13 H 0 1 N N N -13.335 -25.838 10.284 6.017  5.063  -0.222 H13 J9I 47 
J9I H14 H14 H 0 1 N N N -11.385 -24.350 9.988  8.200  4.126  0.488  H14 J9I 48 
J9I H15 H15 H 0 1 N N N -13.297 -32.457 9.402  3.644  -2.904 0.079  H15 J9I 49 
J9I H16 H16 H 0 1 N N N -10.953 -34.324 11.146 0.568  -1.238 0.580  H16 J9I 50 
J9I H17 H17 H 0 1 N N N -11.042 -37.694 8.518  -1.870 -4.581 -0.528 H17 J9I 51 
J9I H18 H18 H 0 1 N N N -12.301 -36.381 6.872  0.139  -5.810 -1.235 H18 J9I 52 
J9I H19 H19 H 0 1 N N N -14.192 -33.936 7.219  3.098  -5.555 -0.316 H19 J9I 53 
J9I H20 H20 H 0 1 N N N -12.845 -32.751 7.136  2.444  -5.666 -1.968 H20 J9I 54 
J9I H21 H21 H 0 1 N N N -12.855 -34.179 6.045  3.463  -4.282 -1.506 H21 J9I 55 
J9I H22 H22 H 0 1 N N N -8.862  -35.316 11.621 -0.907 -0.336 1.104  H22 J9I 56 
J9I H23 H23 H 0 1 N N N -9.865  -40.109 11.947 -5.351 -2.435 0.687  H23 J9I 57 
J9I H25 H25 H 0 1 N N N -4.367  -42.124 14.373 -7.984 1.388  -1.196 H25 J9I 58 
J9I H26 H26 H 0 1 N N N -4.106  -40.352 14.503 -8.844 2.545  -0.151 H26 J9I 59 
J9I H28 H28 H 0 1 N N N -6.321  -38.615 11.637 -4.101 1.440  -0.070 H28 J9I 60 
J9I H29 H29 H 0 1 N N N -6.610  -40.383 11.504 -4.960 2.598  0.975  H29 J9I 61 
J9I H30 H30 H 0 1 N N N -8.132  -25.895 9.651  8.711  0.582  1.088  H30 J9I 62 
J9I H31 H31 H 0 1 N N N -9.013  -24.775 8.854  9.427  2.102  1.082  H31 J9I 63 
# 
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 
J9I C14 C13 SING N N 1  
J9I C12 C13 DOUB Y N 2  
J9I C12 C11 SING Y N 3  
J9I C13 C8  SING Y N 4  
J9I C11 C10 DOUB Y N 5  
J9I C8  N4  SING N N 6  
J9I C8  C9  DOUB Y N 7  
J9I N4  C6  SING N N 8  
J9I N7  C4  SING N N 9  
J9I N3  C6  DOUB Y N 10 
J9I N3  C5  SING Y N 11 
J9I C4  N2  DOUB Y N 12 
J9I C4  C3  SING Y N 13 
J9I C6  S1  SING Y N 14 
J9I C10 C9  SING Y N 15 
J9I C10 C15 SING N N 16 
J9I N2  C1  SING Y N 17 
J9I C3  C2  DOUB Y N 18 
J9I C1  C5  SING N N 19 
J9I C1  N1  DOUB Y N 20 
J9I C5  C7  DOUB Y N 21 
J9I C2  N1  SING Y N 22 
J9I S1  C7  SING Y N 23 
J9I C15 C20 DOUB Y N 24 
J9I C15 C16 SING Y N 25 
J9I C20 C19 SING Y N 26 
J9I C16 C17 DOUB Y N 27 
J9I C19 C18 DOUB Y N 28 
J9I C24 C25 SING N N 29 
J9I C24 N6  SING N N 30 
J9I C25 N5  SING N N 31 
J9I C26 N6  SING N N 32 
J9I N6  C23 SING N N 33 
J9I C17 C18 SING Y N 34 
J9I C18 C21 SING N N 35 
J9I N5  C21 SING N N 36 
J9I N5  C22 SING N N 37 
J9I C23 C22 SING N N 38 
J9I C7  H1  SING N N 39 
J9I C17 H2  SING N N 40 
J9I C20 H3  SING N N 41 
J9I C21 H4  SING N N 42 
J9I C21 H5  SING N N 43 
J9I C22 H6  SING N N 44 
J9I C22 H7  SING N N 45 
J9I C24 H8  SING N N 46 
J9I C24 H9  SING N N 47 
J9I C26 H10 SING N N 48 
J9I C26 H11 SING N N 49 
J9I C26 H12 SING N N 50 
J9I C2  H13 SING N N 51 
J9I C3  H14 SING N N 52 
J9I N4  H15 SING N N 53 
J9I C9  H16 SING N N 54 
J9I C11 H17 SING N N 55 
J9I C12 H18 SING N N 56 
J9I C14 H19 SING N N 57 
J9I C14 H20 SING N N 58 
J9I C14 H21 SING N N 59 
J9I C16 H22 SING N N 60 
J9I C19 H23 SING N N 61 
J9I C23 H25 SING N N 62 
J9I C23 H26 SING N N 63 
J9I C25 H28 SING N N 64 
J9I C25 H29 SING N N 65 
J9I N7  H30 SING N N 66 
J9I N7  H31 SING N N 67 
# 
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 
J9I InChI            InChI                1.06  "InChI=1S/C26H29N7S/c1-18-3-6-21(20-7-4-19(5-8-20)16-33-13-11-32(2)12-14-33)15-22(18)29-26-30-23(17-34-26)25-28-10-9-24(27)31-25/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)(H2,27,28,31)" 
J9I InChIKey         InChI                1.06  NXMIBBNDQZPGDZ-UHFFFAOYSA-N                                                                                                                                                            
J9I SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3"                                                                                                                             
J9I SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3"                                                                                                                             
J9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CN5CCN(CC5)C"                                                                                                                               
J9I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CN5CCN(CC5)C"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           J9I 
_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        "4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-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 
J9I "Create component"  2022-04-25 PDBE 
J9I "Modify descriptor" 2022-08-22 RCSB 
J9I "Initial release"   2023-06-07 RCSB 
# 
