data_A1D72
# 
_chem_comp.id                                    A1D72 
_chem_comp.name                                  "5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-~{N}-(3-morpholin-4-ylpropyl)-1~{H}-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-25 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        506.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D72 
_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        8Z5A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1D72 C8  C1  C 0 1 Y N N N N N 4.385  -10.132 -9.649  -3.870  -1.664 -0.830 C8  A1D72 1  
A1D72 N7  N1  N 0 1 N N N N N N 9.259  -23.182 -7.050  9.953   -0.400 -0.272 N7  A1D72 2  
A1D72 C5  C2  C 0 1 Y N N N N N 1.010  -11.621 -9.253  -7.273  -0.280 -0.086 C5  A1D72 3  
A1D72 C6  C3  C 0 1 Y N N N N N 2.407  -11.414 -9.532  -5.816  -0.393 -0.272 C6  A1D72 4  
A1D72 N6  N2  N 0 1 N N N N N N 9.021  -20.121 -9.750  5.080   -0.522 0.163  N6  A1D72 5  
A1D72 N1  N3  N 0 1 N N N N N N -2.722 -11.288 -9.606  -11.056 -0.850 0.159  N1  A1D72 6  
A1D72 C2  C4  C 0 1 Y N N N N N -1.399 -11.586 -9.456  -9.718  -0.506 0.110  C2  A1D72 7  
A1D72 N3  N4  N 0 1 Y N N N N N 5.111  -11.190 -10.028 -3.144  -0.578 -0.606 N3  A1D72 8  
A1D72 C4  C5  C 0 1 N N N N N N 0.779  -13.749 -7.853  -7.257  2.144  0.570  C4  A1D72 9  
A1D72 C1  C6  C 0 1 N N N N N N -3.864 -12.019 -9.061  -12.056 0.151  0.538  C1  A1D72 10 
A1D72 N2  N5  N 0 1 Y N N N N N -0.917 -12.820 -9.447  -9.244  0.674  0.382  N2  A1D72 11 
A1D72 C3  C7  C 0 1 Y N N N N N 0.342  -12.762 -8.898  -7.943  0.832  0.287  C3  A1D72 12 
A1D72 C7  C8  C 0 1 Y N N N N N 3.023  -10.189 -9.378  -5.240  -1.607 -0.669 C7  A1D72 13 
A1D72 C9  C9  C 0 1 Y N N N N N 4.436  -12.368 -10.122 -3.713  0.558  -0.226 C9  A1D72 14 
A1D72 N4  N6  N 0 1 N N N N N N 5.041  -13.522 -10.550 -2.917  1.669  -0.003 N4  A1D72 15 
A1D72 C10 C10 C 0 1 Y N N N N N 6.297  -14.138 -10.340 -1.522  1.557  -0.072 C10 A1D72 16 
A1D72 C11 C11 C 0 1 Y N N N N N 7.521  -13.469 -10.167 -0.761  2.634  -0.527 C11 A1D72 17 
A1D72 C12 C12 C 0 1 Y N N N N N 8.698  -14.186 -10.006 0.610   2.540  -0.602 C12 A1D72 18 
A1D72 C13 C13 C 0 1 Y N N N N N 8.623  -15.580 -10.048 1.250   1.364  -0.222 C13 A1D72 19 
A1D72 N5  N7  N 0 1 Y N N N N N 9.604  -16.533 -9.924  2.572   0.983  -0.188 N5  A1D72 20 
A1D72 C14 C14 C 0 1 Y N N N N N 9.029  -17.784 -10.029 2.650   -0.314 0.281  C14 A1D72 21 
A1D72 C15 C15 C 0 1 N N N N N N 9.790  -19.036 -9.915  3.891   -1.081 0.463  C15 A1D72 22 
A1D72 O1  O1  O 0 1 N N N N N N 11.022 -19.070 -9.947  3.844   -2.221 0.884  O1  A1D72 23 
A1D72 C16 C16 C 0 1 N N N N N N 9.449  -21.487 -10.011 6.316   -1.287 0.344  C16 A1D72 24 
A1D72 C17 C17 C 0 1 N N N N N N 8.519  -22.498 -9.364  7.513   -0.427 -0.067 C17 A1D72 25 
A1D72 C18 C18 C 0 1 N N N N N N 9.209  -23.536 -8.481  8.804   -1.226 0.123  C18 A1D72 26 
A1D72 C19 C19 C 0 1 N N N N N N 9.800  -21.836 -6.805  11.183  -1.203 -0.330 C19 A1D72 27 
A1D72 C20 C20 C 0 1 N N N N N N 11.153 -21.890 -6.148  12.341  -0.319 -0.802 C20 A1D72 28 
A1D72 O2  O2  O 0 1 N N N N N N 11.050 -22.458 -4.856  12.467  0.802  0.078  O2  A1D72 29 
A1D72 C21 C21 C 0 1 N N N N N N 10.406 -23.726 -4.913  11.287  1.606  0.158  C21 A1D72 30 
A1D72 C22 C22 C 0 1 N N N N N N 10.035 -24.182 -6.306  10.119  0.742  0.640  C22 A1D72 31 
A1D72 C23 C23 C 0 1 Y N N N N N 7.678  -17.649 -10.216 1.397   -0.767 0.547  C23 A1D72 32 
A1D72 C24 C24 C 0 1 Y N N N N N 7.393  -16.253 -10.238 0.487   0.273  0.239  C24 A1D72 33 
A1D72 C25 C25 C 0 1 Y N N N N N 6.219  -15.511 -10.394 -0.908  0.383  0.315  C25 A1D72 34 
A1D72 N8  N8  N 0 1 Y N N N N N 3.121  -12.512 -9.893  -5.021  0.657  -0.054 N8  A1D72 35 
A1D72 S1  S1  S 0 1 Y N N N N N -0.153 -10.335 -9.275  -8.451  -1.570 -0.319 S1  A1D72 36 
A1D72 H9  H1  H 0 1 N N N N N N 4.885  -9.180  -9.548  -3.394  -2.583 -1.139 H9  A1D72 37 
A1D72 H14 H3  H 0 1 N N N N N N 8.086  -19.982 -9.424  5.117   0.387  -0.174 H14 A1D72 38 
A1D72 H4  H4  H 0 1 N N N N N N -2.872 -11.280 -10.595 -11.332 -1.754 -0.059 H4  A1D72 39 
A1D72 H7  H5  H 0 1 N N N N N N -0.041 -14.452 -7.646  -6.986  2.192  1.624  H7  A1D72 40 
A1D72 H5  H6  H 0 1 N N N N N N 1.655  -14.305 -8.218  -6.357  2.222  -0.040 H5  A1D72 41 
A1D72 H6  H7  H 0 1 N N N N N N 1.043  -13.212 -6.930  -7.931  2.966  0.329  H6  A1D72 42 
A1D72 H2  H8  H 0 1 N N N N N N -4.797 -11.521 -9.363  -13.047 -0.302 0.520  H2  A1D72 43 
A1D72 H3  H9  H 0 1 N N N N N N -3.857 -13.049 -9.446  -11.842 0.516  1.543  H3  A1D72 44 
A1D72 H1  H10 H 0 1 N N N N N N -3.797 -12.037 -7.963  -12.023 0.982  -0.165 H1  A1D72 45 
A1D72 H8  H11 H 0 1 N N N N N N 2.473  -9.315  -9.062  -5.854  -2.478 -0.845 H8  A1D72 46 
A1D72 H10 H12 H 0 1 N N N N N N 4.453  -14.057 -11.157 -3.325  2.525  0.201  H10 A1D72 47 
A1D72 H11 H13 H 0 1 N N N N N N 7.546  -12.389 -10.159 -1.252  3.549  -0.824 H11 A1D72 48 
A1D72 H12 H14 H 0 1 N N N N N N 9.641  -13.683 -9.853  1.189   3.380  -0.956 H12 A1D72 49 
A1D72 H13 H15 H 0 1 N N N N N N 10.577 -16.351 -9.781  3.326   1.535  -0.451 H13 A1D72 50 
A1D72 H15 H16 H 0 1 N N N N N N 9.459  -21.656 -11.098 6.416   -1.572 1.391  H15 A1D72 51 
A1D72 H16 H17 H 0 1 N N N N N N 10.463 -21.626 -9.608  6.283   -2.183 -0.275 H16 A1D72 52 
A1D72 H18 H18 H 0 1 N N N N N N 7.796  -21.948 -8.743  7.412   -0.141 -1.114 H18 A1D72 53 
A1D72 H17 H19 H 0 1 N N N N N N 7.985  -23.031 -10.164 7.546   0.469  0.553  H17 A1D72 54 
A1D72 H20 H20 H 0 1 N N N N N N 8.667  -24.488 -8.581  8.771   -2.122 -0.496 H20 A1D72 55 
A1D72 H19 H21 H 0 1 N N N N N N 10.241 -23.662 -8.840  8.904   -1.511 1.170  H19 A1D72 56 
A1D72 H21 H22 H 0 1 N N N N N N 9.891  -21.308 -7.766  11.407  -1.599 0.660  H21 A1D72 57 
A1D72 H22 H23 H 0 1 N N N N N N 9.107  -21.287 -6.150  11.046  -2.028 -1.030 H22 A1D72 58 
A1D72 H23 H24 H 0 1 N N N N N N 11.830 -22.503 -6.761  13.266  -0.895 -0.792 H23 A1D72 59 
A1D72 H24 H25 H 0 1 N N N N N N 11.557 -20.870 -6.065  12.141  0.033  -1.814 H24 A1D72 60 
A1D72 H25 H26 H 0 1 N N N N N N 11.083 -24.475 -4.476  11.450  2.422  0.863  H25 A1D72 61 
A1D72 H26 H27 H 0 1 N N N N N N 9.485  -23.670 -4.314  11.057  2.014  -0.826 H26 A1D72 62 
A1D72 H28 H28 H 0 1 N N N N N N 10.959 -24.394 -6.863  9.205   1.336  0.648  H28 A1D72 63 
A1D72 H27 H29 H 0 1 N N N N N N 9.436  -25.101 -6.226  10.326  0.377  1.646  H27 A1D72 64 
A1D72 H29 H30 H 0 1 N N N N N N 6.963  -18.451 -10.326 1.141   -1.745 0.925  H29 A1D72 65 
A1D72 H30 H31 H 0 1 N N N N N N 5.271  -16.004 -10.553 -1.499  -0.448 0.671  H30 A1D72 66 
# 
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 
A1D72 C1  N1  SING N N 1  
A1D72 N1  C2  SING N N 2  
A1D72 C2  N2  DOUB Y N 3  
A1D72 N2  C3  SING Y N 4  
A1D72 C3  C4  SING N N 5  
A1D72 C3  C5  DOUB Y N 6  
A1D72 C5  C6  SING N N 7  
A1D72 C6  C7  DOUB Y N 8  
A1D72 C7  C8  SING Y N 9  
A1D72 C8  N3  DOUB Y N 10 
A1D72 N3  C9  SING Y N 11 
A1D72 C9  N4  SING N N 12 
A1D72 N4  C10 SING N N 13 
A1D72 C10 C11 DOUB Y N 14 
A1D72 C11 C12 SING Y N 15 
A1D72 C12 C13 DOUB Y N 16 
A1D72 C13 N5  SING Y N 17 
A1D72 N5  C14 SING Y N 18 
A1D72 C14 C15 SING N N 19 
A1D72 C15 O1  DOUB N N 20 
A1D72 C15 N6  SING N N 21 
A1D72 N6  C16 SING N N 22 
A1D72 C16 C17 SING N N 23 
A1D72 C17 C18 SING N N 24 
A1D72 C18 N7  SING N N 25 
A1D72 N7  C19 SING N N 26 
A1D72 C19 C20 SING N N 27 
A1D72 C20 O2  SING N N 28 
A1D72 O2  C21 SING N N 29 
A1D72 C21 C22 SING N N 30 
A1D72 C14 C23 DOUB Y N 31 
A1D72 C23 C24 SING Y N 32 
A1D72 C24 C25 DOUB Y N 33 
A1D72 C9  N8  DOUB Y N 34 
A1D72 C5  S1  SING Y N 35 
A1D72 C2  S1  SING Y N 36 
A1D72 C6  N8  SING Y N 37 
A1D72 C10 C25 SING Y N 38 
A1D72 C13 C24 SING Y N 39 
A1D72 N7  C22 SING N N 40 
A1D72 C8  H9  SING N N 41 
A1D72 N6  H14 SING N N 42 
A1D72 N1  H4  SING N N 43 
A1D72 C4  H7  SING N N 44 
A1D72 C4  H5  SING N N 45 
A1D72 C4  H6  SING N N 46 
A1D72 C1  H2  SING N N 47 
A1D72 C1  H3  SING N N 48 
A1D72 C1  H1  SING N N 49 
A1D72 C7  H8  SING N N 50 
A1D72 N4  H10 SING N N 51 
A1D72 C11 H11 SING N N 52 
A1D72 C12 H12 SING N N 53 
A1D72 N5  H13 SING N N 54 
A1D72 C16 H15 SING N N 55 
A1D72 C16 H16 SING N N 56 
A1D72 C17 H18 SING N N 57 
A1D72 C17 H17 SING N N 58 
A1D72 C18 H20 SING N N 59 
A1D72 C18 H19 SING N N 60 
A1D72 C19 H21 SING N N 61 
A1D72 C19 H22 SING N N 62 
A1D72 C20 H23 SING N N 63 
A1D72 C20 H24 SING N N 64 
A1D72 C21 H25 SING N N 65 
A1D72 C21 H26 SING N N 66 
A1D72 C22 H28 SING N N 67 
A1D72 C22 H27 SING N N 68 
A1D72 C23 H29 SING N N 69 
A1D72 C25 H30 SING N N 70 
# 
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 
A1D72 InChI            InChI                1.06  "InChI=1S/C25H30N8O2S/c1-16-22(36-25(26-2)29-16)20-6-8-28-24(32-20)30-18-4-5-19-17(14-18)15-21(31-19)23(34)27-7-3-9-33-10-12-35-13-11-33/h4-6,8,14-15,31H,3,7,9-13H2,1-2H3,(H,26,29)(H,27,34)(H,28,30,32)" 
A1D72 InChIKey         InChI                1.06  OTGQZMLMXDRMMX-UHFFFAOYSA-N                                                                                                                                                                                
A1D72 SMILES_CANONICAL CACTVS               3.385 "CNc1sc(c(C)n1)c2ccnc(Nc3ccc4[nH]c(cc4c3)C(=O)NCCCN5CCOCC5)n2"                                                                                                                                             
A1D72 SMILES           CACTVS               3.385 "CNc1sc(c(C)n1)c2ccnc(Nc3ccc4[nH]c(cc4c3)C(=O)NCCCN5CCOCC5)n2"                                                                                                                                             
A1D72 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc4c(c3)cc([nH]4)C(=O)NCCCN5CCOCC5"                                                                                                                                           
A1D72 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc4c(c3)cc([nH]4)C(=O)NCCCN5CCOCC5"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D72 
_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-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-~{N}-(3-morpholin-4-ylpropyl)-1~{H}-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D72 "Create component" 2024-04-25 PDBC 
A1D72 "Initial release"  2025-04-23 RCSB 
# 
