data_JUA
# 
_chem_comp.id                                    JUA 
_chem_comp.name                                  "(2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H36 N8 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-09 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        572.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JUA 
_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        8K9X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
JUA N1  N1  N 0 1 N N N N N N -0.086  5.010  -35.048 2.991  1.813  -0.886 N1  JUA 1  
JUA N3  N2  N 0 1 Y N N N N N 0.936   1.022  -34.797 3.184  -1.953 0.548  N3  JUA 2  
JUA C4  C1  C 0 1 Y N N N N N 0.264   3.569  -34.910 3.054  0.523  -0.397 C4  JUA 3  
JUA C5  C2  C 0 1 Y N N N N N 1.238   1.739  -35.860 3.994  -1.022 1.020  C5  JUA 4  
JUA C6  C3  C 0 1 Y N N N N N 0.309   1.558  -33.798 2.302  -1.650 -0.402 C6  JUA 5  
JUA C7  C4  C 0 1 Y N N N N N -0.291  1.144  -31.294 1.608  -3.954 -0.492 C7  JUA 6  
JUA C8  C5  C 0 1 Y N N N N N 0.004   2.436  -30.904 2.865  -4.439 -0.156 C8  JUA 7  
JUA C10 C6  C 0 1 Y N N N N N -0.859  1.953  -28.718 1.909  -6.582 0.318  C10 JUA 8  
JUA C13 C7  C 0 1 N N N N N N -2.692  -1.509 -32.000 -1.446 -2.919 0.411  C13 JUA 9  
JUA C15 C8  C 0 1 N N N N N N -4.624  -2.112 -30.349 -3.119 -1.243 1.207  C15 JUA 10 
JUA C17 C9  C 0 1 N N S N N N -8.171  -0.698 -29.268 -6.269 0.912  1.507  C17 JUA 11 
JUA C20 C10 C 0 1 N N N N N N -10.195 -3.730 -27.812 -7.444 3.522  -1.069 C20 JUA 12 
JUA C21 C11 C 0 1 N N N N N N -10.986 -3.079 -26.686 -8.839 4.044  -1.418 C21 JUA 13 
JUA C22 C12 C 0 1 Y N N N N N -1.277  5.347  -32.856 5.207  2.361  -0.099 C22 JUA 14 
JUA C24 C13 C 0 1 N N N N N N -1.982  6.230  -29.498 8.298  3.936  1.075  C24 JUA 15 
JUA C26 C14 C 0 1 Y N N N N N -0.823  8.133  -32.991 4.529  5.051  -0.035 C26 JUA 16 
JUA C1  C15 C 0 1 N N N N N N 0.082   9.130  -35.304 2.073  5.913  -0.766 C1  JUA 17 
JUA C11 C16 C 0 1 Y N N N N N -1.140  0.675  -29.097 0.656  -6.102 -0.015 C11 JUA 18 
JUA C12 C17 C 0 1 Y N N N N N -0.846  0.271  -30.404 0.502  -4.791 -0.420 C12 JUA 19 
JUA C14 C18 C 0 1 N N N N N N -3.981  -0.973 -31.167 -2.823 -2.307 0.148  C14 JUA 20 
JUA C16 C19 C 0 1 N N N N N N -6.991  -1.273 -30.134 -4.913 0.309  1.766  C16 JUA 21 
JUA C18 C20 C 0 1 N N N N N N -9.297  -1.775 -29.159 -6.159 1.955  0.394  C18 JUA 22 
JUA C19 C21 C 0 1 N N N N N N -8.932  -2.899 -28.197 -7.554 2.478  0.045  C19 JUA 23 
JUA C2  C22 C 0 1 Y N N N N N -0.361  7.257  -34.016 3.597  4.114  -0.449 C2  JUA 24 
JUA C23 C23 C 0 1 Y N N N N N -1.735  6.225  -31.825 6.139  3.304  0.304  C23 JUA 25 
JUA C25 C24 C 0 1 Y N N N N N -1.505  7.616  -31.908 5.798  4.648  0.336  C25 JUA 26 
JUA C3  C25 C 0 1 Y N N N N N -0.590  5.873  -33.937 3.934  2.763  -0.477 C3  JUA 27 
JUA C9  C26 C 0 1 Y N N N N N -0.288  2.838  -29.615 3.012  -5.751 0.249  C9  JUA 28 
JUA N2  N3  N 0 1 Y N N N N N 0.893   3.020  -35.904 3.933  0.212  0.553  N2  JUA 29 
JUA N4  N4  N 0 1 N N N N N N 0.008   0.670  -32.647 1.455  -2.624 -0.896 N4  JUA 30 
JUA N5  N5  N 0 1 N N N N N N -5.696  -1.583 -29.509 -4.438 -0.657 0.955  N5  JUA 31 
JUA N6  N6  N 0 1 N N N N N N -12.386 -2.950 -27.056 -8.733 5.046  -2.487 N6  JUA 32 
JUA N7  N7  N 0 1 N N N N N N -8.676  0.432  -29.892 -6.762 1.554  2.733  N7  JUA 33 
JUA N8  N8  N 0 1 Y N N N N N -0.041  2.853  -33.844 2.237  -0.410 -0.875 N8  JUA 34 
JUA O1  O1  O 0 1 N N N N N N 0.321   7.770  -35.098 2.349  4.512  -0.818 O1  JUA 35 
JUA O2  O2  O 0 1 N N N N N N 0.049   -1.989 -31.802 -1.954 -5.301 -0.680 O2  JUA 36 
JUA O3  O3  O 0 1 N N N N N N -7.140  -1.458 -31.284 -4.248 0.692  2.706  O3  JUA 37 
JUA O4  O4  O 0 1 N N N N N N -1.452  -2.395 -29.649 -0.913 -3.579 -2.119 O4  JUA 38 
JUA O5  O5  O 0 1 N N N N N N -2.435  5.709  -30.718 7.389  2.911  0.670  O5  JUA 39 
JUA S1  S1  S 0 1 N N N N N N -1.217  -1.452 -30.950 -1.095 -4.181 -0.845 S1  JUA 40 
JUA H1  H1  H 0 1 N N N N N N 0.024   5.430  -35.949 2.295  2.059  -1.515 H1  JUA 41 
JUA H2  H2  H 0 1 N N N N N N 1.762   1.288  -36.689 4.709  -1.271 1.791  H2  JUA 42 
JUA H3  H3  H 0 1 N N N N N N 0.459   3.125  -31.600 3.727  -3.790 -0.211 H3  JUA 43 
JUA H4  H4  H 0 1 N N N N N N -1.083  2.277  -27.712 2.027  -7.608 0.635  H4  JUA 44 
JUA H5  H5  H 0 1 N N N N N N -2.871  -2.545 -32.323 -0.687 -2.139 0.364  H5  JUA 45 
JUA H6  H6  H 0 1 N N N N N N -2.537  -0.872 -32.883 -1.436 -3.378 1.400  H6  JUA 46 
JUA H7  H7  H 0 1 N N N N N N -5.038  -2.865 -31.036 -3.109 -1.702 2.195  H7  JUA 47 
JUA H8  H8  H 0 1 N N N N N N -3.859  -2.579 -29.711 -2.360 -0.463 1.160  H8  JUA 48 
JUA H9  H9  H 0 1 N N N N N N -7.795  -0.469 -28.260 -6.963 0.128  1.203  H9  JUA 49 
JUA H10 H10 H 0 1 N N N N N N -10.844 -3.820 -28.696 -6.995 3.066  -1.951 H10 JUA 50 
JUA H11 H11 H 0 1 N N N N N N -9.876  -4.732 -27.488 -6.820 4.349  -0.730 H11 JUA 51 
JUA H12 H12 H 0 1 N N N N N N -10.906 -3.700 -25.782 -9.462 3.216  -1.757 H12 JUA 52 
JUA H13 H13 H 0 1 N N N N N N -10.572 -2.080 -26.483 -9.288 4.500  -0.536 H13 JUA 53 
JUA H14 H14 H 0 1 N N N N N N -1.465  4.285  -32.792 5.473  1.315  -0.124 H14 JUA 54 
JUA H15 H15 H 0 1 N N N N N N -2.563  5.792  -28.673 8.441  4.641  0.255  H15 JUA 55 
JUA H16 H16 H 0 1 N N N N N N -0.918  5.984  -29.367 7.892  4.462  1.939  H16 JUA 56 
JUA H17 H17 H 0 1 N N N N N N -2.109  7.323  -29.496 9.256  3.488  1.339  H17 JUA 57 
JUA H18 H18 H 0 1 N N N N N N -0.641  9.195  -33.061 4.266  6.099  -0.009 H18 JUA 58 
JUA H19 H19 H 0 1 N N N N N N 0.653   9.475  -36.178 1.046  6.093  -1.084 H19 JUA 59 
JUA H20 H20 H 0 1 N N N N N N -0.992  9.291  -35.481 2.204  6.271  0.256  H20 JUA 60 
JUA H21 H21 H 0 1 N N N N N N 0.396   9.696  -34.415 2.757  6.444  -1.427 H21 JUA 61 
JUA H22 H22 H 0 1 N N N N N N -1.584  -0.018 -28.397 -0.204 -6.754 0.041  H22 JUA 62 
JUA H23 H23 H 0 1 N N N N N N -3.660  -0.175 -30.481 -2.834 -1.848 -0.841 H23 JUA 63 
JUA H24 H24 H 0 1 N N N N N N -4.724  -0.573 -31.873 -3.583 -3.087 0.194  H24 JUA 64 
JUA H25 H25 H 0 1 N N N N N N -10.217 -1.289 -28.803 -5.536 2.783  0.732  H25 JUA 65 
JUA H26 H26 H 0 1 N N N N N N -9.472  -2.206 -30.156 -5.710 1.499  -0.489 H26 JUA 66 
JUA H27 H27 H 0 1 N N N N N N -8.197  -3.561 -28.678 -8.003 2.934  0.927  H27 JUA 67 
JUA H28 H28 H 0 1 N N N N N N -8.494  -2.466 -27.286 -8.178 1.650  -0.294 H28 JUA 68 
JUA H29 H29 H 0 1 N N N N N N -1.861  8.272  -31.128 6.526  5.382  0.651  H29 JUA 69 
JUA H30 H30 H 0 1 N N N N N N -0.069  3.849  -29.306 3.990  -6.129 0.510  H30 JUA 70 
JUA H31 H31 H 0 1 N N N N N N 0.010   -0.317 -32.806 0.754  -2.385 -1.522 H31 JUA 71 
JUA H32 H32 H 0 1 N N N N N N -5.552  -1.435 -28.530 -4.970 -0.963 0.203  H32 JUA 72 
JUA H33 H33 H 0 1 N N N N N N -12.891 -2.521 -26.307 -9.642 5.407  -2.736 H33 JUA 73 
JUA H34 H34 H 0 1 N N N N N N -12.463 -2.384 -27.877 -8.108 5.793  -2.222 H34 JUA 74 
JUA H36 H36 H 0 1 N N N N N N -9.428  0.806  -29.349 -6.905 0.874  3.465  H36 JUA 75 
JUA H37 H37 H 0 1 N N N N N N -7.953  1.118  -29.976 -6.136 2.284  3.036  H37 JUA 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 
JUA N2  C5  DOUB Y N 1  
JUA N2  C4  SING Y N 2  
JUA C5  N3  SING Y N 3  
JUA C1  O1  SING N N 4  
JUA O1  C2  SING N N 5  
JUA N1  C4  SING N N 6  
JUA N1  C3  SING N N 7  
JUA C4  N8  DOUB Y N 8  
JUA N3  C6  DOUB Y N 9  
JUA C2  C3  DOUB Y N 10 
JUA C2  C26 SING Y N 11 
JUA C3  C22 SING Y N 12 
JUA N8  C6  SING Y N 13 
JUA C6  N4  SING N N 14 
JUA C26 C25 DOUB Y N 15 
JUA C22 C23 DOUB Y N 16 
JUA N4  C7  SING N N 17 
JUA C13 C14 SING N N 18 
JUA C13 S1  SING N N 19 
JUA C25 C23 SING Y N 20 
JUA C23 O5  SING N N 21 
JUA O2  S1  DOUB N N 22 
JUA C7  C8  DOUB Y N 23 
JUA C7  C12 SING Y N 24 
JUA O3  C16 DOUB N N 25 
JUA C14 C15 SING N N 26 
JUA S1  C12 SING N N 27 
JUA S1  O4  DOUB N N 28 
JUA C8  C9  SING Y N 29 
JUA O5  C24 SING N N 30 
JUA C12 C11 DOUB Y N 31 
JUA C15 N5  SING N N 32 
JUA C16 N5  SING N N 33 
JUA C16 C17 SING N N 34 
JUA N7  C17 SING N N 35 
JUA C9  C10 DOUB Y N 36 
JUA C17 C18 SING N N 37 
JUA C18 C19 SING N N 38 
JUA C11 C10 SING Y N 39 
JUA C19 C20 SING N N 40 
JUA C20 C21 SING N N 41 
JUA N6  C21 SING N N 42 
JUA N1  H1  SING N N 43 
JUA C5  H2  SING N N 44 
JUA C8  H3  SING N N 45 
JUA C10 H4  SING N N 46 
JUA C13 H5  SING N N 47 
JUA C13 H6  SING N N 48 
JUA C15 H7  SING N N 49 
JUA C15 H8  SING N N 50 
JUA C17 H9  SING N N 51 
JUA C20 H10 SING N N 52 
JUA C20 H11 SING N N 53 
JUA C21 H12 SING N N 54 
JUA C21 H13 SING N N 55 
JUA C22 H14 SING N N 56 
JUA C24 H15 SING N N 57 
JUA C24 H16 SING N N 58 
JUA C24 H17 SING N N 59 
JUA C26 H18 SING N N 60 
JUA C1  H19 SING N N 61 
JUA C1  H20 SING N N 62 
JUA C1  H21 SING N N 63 
JUA C11 H22 SING N N 64 
JUA C14 H23 SING N N 65 
JUA C14 H24 SING N N 66 
JUA C18 H25 SING N N 67 
JUA C18 H26 SING N N 68 
JUA C19 H27 SING N N 69 
JUA C19 H28 SING N N 70 
JUA C25 H29 SING N N 71 
JUA C9  H30 SING N N 72 
JUA N4  H31 SING N N 73 
JUA N5  H32 SING N N 74 
JUA N6  H33 SING N N 75 
JUA N6  H34 SING N N 76 
JUA N7  H36 SING N N 77 
JUA N7  H37 SING N N 78 
# 
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 
JUA InChI            InChI                1.06  "InChI=1S/C26H36N8O5S/c1-38-18-11-12-22(39-2)21(16-18)33-26-31-17-30-25(34-26)32-20-9-3-4-10-23(20)40(36,37)15-7-14-29-24(35)19(28)8-5-6-13-27/h3-4,9-12,16-17,19H,5-8,13-15,27-28H2,1-2H3,(H,29,35)(H2,30,31,32,33,34)/t19-/m0/s1" 
JUA InChIKey         InChI                1.06  DFDOZFPFRRTBOJ-IBGZPJMESA-N                                                                                                                                                                                                         
JUA SMILES_CANONICAL CACTVS               3.385 "COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[C@@H](N)CCCCN)n2)c1"                                                                                                                                                            
JUA SMILES           CACTVS               3.385 "COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[CH](N)CCCCN)n2)c1"                                                                                                                                                              
JUA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)[C@H](CCCCN)N)OC"                                                                                                                                                               
JUA SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)C(CCCCN)N)OC"                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           JUA 
_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~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JUA "Create component" 2023-08-09 PDBC 
JUA "Initial release"  2024-06-26 RCSB 
# 
