data_JCA
# 
_chem_comp.id                                    JCA 
_chem_comp.name                                  "N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N8 O 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                        514.645 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCA 
_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        7ZI1 
_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 
JCA N1  N1  N 0 1 Y N N -12.194 -27.699 10.200 7.021   2.878  -0.671 N1  JCA 1  
JCA N3  N2  N 0 1 N N N -8.834  -25.467 9.595  10.004  1.364  1.671  N3  JCA 2  
JCA C4  C1  C 0 1 Y N N -9.958  -26.186 9.791  8.995   1.883  0.875  C4  JCA 3  
JCA C5  C2  C 0 1 Y N N -10.904 -29.683 9.978  5.637   0.942  -0.220 C5  JCA 4  
JCA C6  C3  C 0 1 Y N N -11.683 -31.713 9.569  4.300   -0.816 0.157  C6  JCA 5  
JCA C7  C4  C 0 1 Y N N -9.849  -30.411 10.449 4.615   1.383  -0.977 C7  JCA 6  
JCA C8  C5  C 0 1 Y N N -12.344 -33.991 8.820  2.609   -2.503 0.484  C8  JCA 7  
JCA C10 C6  C 0 1 Y N N -11.358 -36.110 9.348  0.269   -2.066 0.164  C10 JCA 8  
JCA C13 C7  C 0 1 Y N N -12.949 -34.537 7.693  2.362   -3.868 0.403  C13 JCA 9  
JCA C15 C8  C 0 1 N N N -9.738  -36.706 11.091 -1.832  -1.449 -0.765 C15 JCA 10 
JCA C17 C9  C 0 1 Y N N -9.487  -39.164 11.586 -4.082  -0.841 -1.645 C17 JCA 11 
JCA C20 C10 C 0 1 Y N N -6.960  -38.738 12.643 -4.124  1.444  -0.072 C20 JCA 12 
JCA C21 C11 C 0 1 Y N N -7.684  -37.680 12.117 -3.029  0.606  -0.024 C21 JCA 13 
JCA C22 C12 C 0 1 N N N -6.705  -41.190 13.210 -6.384  2.067  -0.947 C22 JCA 14 
JCA C24 C13 C 0 1 N N N -3.560  -41.202 11.096 -8.888  -0.099 0.849  C24 JCA 15 
JCA C26 C14 C 0 1 N N N -5.409  -43.022 12.232 -8.428  2.655  0.210  C26 JCA 16 
JCA C1  C15 C 0 1 Y N N -10.986 -28.241 9.981  6.891   1.711  -0.054 C1  JCA 17 
JCA C2  C16 C 0 1 Y N N -12.287 -26.358 10.180 8.127   3.595  -0.547 C2  JCA 18 
JCA C3  C17 C 0 1 Y N N -11.184 -25.550 10.021 9.159   3.115  0.237  C3  JCA 19 
JCA N2  N3  N 0 1 Y N N -9.869  -27.521 9.769  7.859   1.216  0.707  N2  JCA 20 
JCA N4  N4  N 0 1 Y N N -11.951 -30.443 9.464  5.438   -0.235 0.375  N4  JCA 21 
JCA S1  S1  S 0 1 Y N N -10.153 -32.100 10.301 3.323   0.187  -0.912 S1  JCA 22 
JCA N5  N5  N 0 1 N N N -12.570 -32.641 9.109  3.912   -2.039 0.682  N5  JCA 23 
JCA C9  C18 C 0 1 Y N N -11.554 -34.768 9.661  1.561   -1.601 0.361  C9  JCA 24 
JCA C11 C19 C 0 1 Y N N -11.961 -36.667 8.244  0.028   -3.433 0.089  C11 JCA 25 
JCA C12 C20 C 0 1 Y N N -12.744 -35.885 7.422  1.074   -4.328 0.206  C12 JCA 26 
JCA C14 C21 C 0 1 N N N -13.810 -33.717 6.782  3.499   -4.848 0.530  C14 JCA 27 
JCA N6  N6  N 0 1 N N N -10.580 -36.999 10.093 -0.790  -1.161 0.040  N6  JCA 28 
JCA C16 C22 C 0 1 Y N N -8.956  -37.878 11.598 -3.001  -0.546 -0.812 C16 JCA 29 
JCA O1  O1  O 0 1 N N N -9.664  -35.592 11.628 -1.810  -2.451 -1.453 O1  JCA 30 
JCA C18 C23 C 0 1 Y N N -8.759  -40.225 12.111 -5.170  0.006  -1.683 C18 JCA 31 
JCA C19 C24 C 0 1 Y N N -7.475  -40.031 12.619 -5.192  1.146  -0.899 C19 JCA 32 
JCA N7  N7  N 0 1 N N N -5.437  -41.599 12.579 -7.366  1.650  0.062  N7  JCA 33 
JCA C23 C25 C 0 1 N N N -4.990  -40.826 11.417 -7.931  0.334  -0.265 C23 JCA 34 
JCA N8  N8  N 0 1 N N N -3.425  -42.634 10.820 -9.950  0.906  0.997  N8  JCA 35 
JCA C25 C26 C 0 1 N N N -3.996  -43.441 11.899 -9.384  2.222  1.324  C25 JCA 36 
JCA C27 C27 C 0 1 N N N -2.025  -42.994 10.583 -10.932 0.489  2.006  C27 JCA 37 
JCA H1  H1  H 0 1 N N N -8.062  -26.087 9.455  10.831  1.857  1.788  H1  JCA 38 
JCA H2  H2  H 0 1 N N N -8.946  -24.887 8.788  9.883   0.508  2.110  H2  JCA 39 
JCA H3  H3  H 0 1 N N N -8.945  -29.985 10.859 4.592   2.310  -1.529 H3  JCA 40 
JCA H4  H4  H 0 1 N N N -10.467 -39.338 11.168 -4.064  -1.728 -2.260 H4  JCA 41 
JCA H5  H5  H 0 1 N N N -5.987  -38.558 13.076 -4.147  2.335  0.538  H5  JCA 42 
JCA H6  H6  H 0 1 N N N -7.253  -36.690 12.111 -2.196  0.840  0.622  H6  JCA 43 
JCA H7  H7  H 0 1 N N N -7.372  -42.064 13.190 -6.062  3.088  -0.742 H7  JCA 44 
JCA H8  H8  H 0 1 N N N -6.476  -40.927 14.253 -6.838  2.021  -1.937 H8  JCA 45 
JCA H9  H9  H 0 1 N N N -2.922  -40.943 11.954 -9.331  -1.062 0.594  H9  JCA 46 
JCA H10 H10 H 0 1 N N N -3.233  -40.636 10.211 -8.338  -0.188 1.786  H10 JCA 47 
JCA H11 H11 H 0 1 N N N -6.057  -43.198 11.361 -7.985  3.617  0.465  H11 JCA 48 
JCA H12 H12 H 0 1 N N N -5.773  -43.613 13.085 -8.977  2.744  -0.727 H12 JCA 49 
JCA H13 H13 H 0 1 N N N -13.259 -25.900 10.292 8.223   4.544  -1.054 H13 JCA 50 
JCA H14 H14 H 0 1 N N N -11.261 -24.474 10.071 10.071  3.681  0.355  H14 JCA 51 
JCA H15 H15 H 0 1 N N N -13.503 -32.314 8.959  4.545   -2.572 1.188  H15 JCA 52 
JCA H16 H16 H 0 1 N N N -11.101 -34.337 10.542 1.751   -0.540 0.419  H16 JCA 53 
JCA H17 H17 H 0 1 N N N -11.821 -37.715 8.022  -0.978  -3.795 -0.064 H17 JCA 54 
JCA H18 H18 H 0 1 N N N -13.206 -36.327 6.552  0.884   -5.389 0.143  H18 JCA 55 
JCA H19 H19 H 0 1 N N N -14.854 -33.759 7.127  3.631   -5.119 1.577  H19 JCA 56 
JCA H20 H20 H 0 1 N N N -13.463 -32.673 6.791  3.275   -5.743 -0.051 H20 JCA 57 
JCA H21 H21 H 0 1 N N N -13.745 -34.116 5.759  4.415   -4.392 0.155  H21 JCA 58 
JCA H22 H22 H 0 1 N N N -10.662 -37.966 9.853  -0.774  -0.326 0.533  H22 JCA 59 
JCA H23 H23 H 0 1 N N N -9.194  -41.214 12.126 -6.007  -0.221 -2.327 H23 JCA 60 
JCA H25 H25 H 0 1 N N N -5.047  -39.751 11.645 -7.127  -0.395 -0.357 H25 JCA 61 
JCA H26 H26 H 0 1 N N N -5.633  -41.052 10.554 -8.476  0.396  -1.208 H26 JCA 62 
JCA H28 H28 H 0 1 N N N -4.002  -44.496 11.588 -8.840  2.159  2.267  H28 JCA 63 
JCA H29 H29 H 0 1 N N N -3.371  -43.327 12.797 -10.189 2.951  1.416  H29 JCA 64 
JCA H30 H30 H 0 1 N N N -1.953  -44.072 10.379 -10.434 0.363  2.968  H30 JCA 65 
JCA H31 H31 H 0 1 N N N -1.643  -42.431 9.719  -11.707 1.250  2.096  H31 JCA 66 
JCA H32 H32 H 0 1 N N N -1.428  -42.749 11.474 -11.384 -0.456 1.705  H32 JCA 67 
# 
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 
JCA C14 C13 SING N N 1  
JCA C12 C13 DOUB Y N 2  
JCA C12 C11 SING Y N 3  
JCA C13 C8  SING Y N 4  
JCA C11 C10 DOUB Y N 5  
JCA C8  N5  SING N N 6  
JCA C8  C9  DOUB Y N 7  
JCA N5  C6  SING N N 8  
JCA C10 C9  SING Y N 9  
JCA C10 N6  SING N N 10 
JCA N4  C6  DOUB Y N 11 
JCA N4  C5  SING Y N 12 
JCA C6  S1  SING Y N 13 
JCA N3  C4  SING N N 14 
JCA N2  C4  DOUB Y N 15 
JCA N2  C1  SING Y N 16 
JCA C4  C3  SING Y N 17 
JCA C5  C1  SING N N 18 
JCA C5  C7  DOUB Y N 19 
JCA C1  N1  DOUB Y N 20 
JCA C3  C2  DOUB Y N 21 
JCA N6  C15 SING N N 22 
JCA C2  N1  SING Y N 23 
JCA S1  C7  SING Y N 24 
JCA C27 N8  SING N N 25 
JCA N8  C24 SING N N 26 
JCA N8  C25 SING N N 27 
JCA C15 C16 SING N N 28 
JCA C15 O1  DOUB N N 29 
JCA C24 C23 SING N N 30 
JCA C23 N7  SING N N 31 
JCA C17 C16 DOUB Y N 32 
JCA C17 C18 SING Y N 33 
JCA C16 C21 SING Y N 34 
JCA C25 C26 SING N N 35 
JCA C18 C19 DOUB Y N 36 
JCA C21 C20 DOUB Y N 37 
JCA C26 N7  SING N N 38 
JCA N7  C22 SING N N 39 
JCA C19 C20 SING Y N 40 
JCA C19 C22 SING N N 41 
JCA N3  H1  SING N N 42 
JCA N3  H2  SING N N 43 
JCA C7  H3  SING N N 44 
JCA C17 H4  SING N N 45 
JCA C20 H5  SING N N 46 
JCA C21 H6  SING N N 47 
JCA C22 H7  SING N N 48 
JCA C22 H8  SING N N 49 
JCA C24 H9  SING N N 50 
JCA C24 H10 SING N N 51 
JCA C26 H11 SING N N 52 
JCA C26 H12 SING N N 53 
JCA C2  H13 SING N N 54 
JCA C3  H14 SING N N 55 
JCA N5  H15 SING N N 56 
JCA C9  H16 SING N N 57 
JCA C11 H17 SING N N 58 
JCA C12 H18 SING N N 59 
JCA C14 H19 SING N N 60 
JCA C14 H20 SING N N 61 
JCA C14 H21 SING N N 62 
JCA N6  H22 SING N N 63 
JCA C18 H23 SING N N 64 
JCA C23 H25 SING N N 65 
JCA C23 H26 SING N N 66 
JCA C25 H28 SING N N 67 
JCA C25 H29 SING N N 68 
JCA C27 H30 SING N N 69 
JCA C27 H31 SING N N 70 
JCA C27 H32 SING N N 71 
# 
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 
JCA InChI            InChI                1.06  "InChI=1S/C27H30N8OS/c1-18-3-8-21(15-22(18)31-27-32-23(17-37-27)25-29-10-9-24(28)33-25)30-26(36)20-6-4-19(5-7-20)16-35-13-11-34(2)12-14-35/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,36)(H,31,32)(H2,28,29,33)" 
JCA InChIKey         InChI                1.06  SDIGAJDSJRTLLI-UHFFFAOYSA-N                                                                                                                                                                               
JCA SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3"                                                                                                                                          
JCA SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3"                                                                                                                                          
JCA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C"                                                                                                                                            
JCA SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           JCA 
_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        "~{N}-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JCA "Create component"  2022-04-25 PDBE 
JCA "Modify descriptor" 2022-08-22 RCSB 
JCA "Initial release"   2023-06-07 RCSB 
# 
