data_A1D80
# 
_chem_comp.id                                    A1D80 
_chem_comp.name                                  "6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 Cl F3 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-11 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        586.996 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D80 
_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        8ZUB 
_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 
A1D80 N1  N1  N  0 1 N N N N N N 8.837  9.631  -1.015  1.801   0.325  -0.094 N1  A1D80 1  
A1D80 N3  N2  N  0 1 N N N N N N 8.305  9.358  -3.291  0.723   -1.332 1.235  N3  A1D80 2  
A1D80 C4  C1  C  0 1 Y N N N N N 4.195  10.368 0.334   5.153   -2.002 -1.742 C4  A1D80 3  
A1D80 C5  C2  C  0 1 Y N N N N N 4.020  9.009  0.370   4.972   -3.297 -1.288 C5  A1D80 4  
A1D80 C6  C3  C  0 1 Y N N N N N 5.036  8.145  0.009   3.728   -3.701 -0.827 C6  A1D80 5  
A1D80 C7  C4  C  0 1 N N N N N N 7.758  10.631 -0.874  1.698   -0.548 -1.266 C7  A1D80 6  
A1D80 C8  C5  C  0 1 N N N N N N 9.513  9.249  0.139   2.374   1.537  -0.211 C8  A1D80 7  
A1D80 C10 C6  C  0 1 N N N N N N 10.080 8.054  -2.328  1.413   0.723  2.207  C10 A1D80 8  
A1D80 C13 C7  C  0 1 Y N N N N N 12.185 8.529  1.840   2.063   4.689  0.325  C13 A1D80 9  
A1D80 C15 C8  C  0 1 Y N N N N N 8.989  9.478  -5.545  -1.418  -0.369 0.830  C15 A1D80 10 
A1D80 C17 C9  C  0 1 Y N N N N N 8.872  7.483  -6.961  -3.437  -1.801 0.999  C17 A1D80 11 
A1D80 C20 C10 C  0 1 Y N N N N N 9.737  9.235  -8.003  -3.857  0.379  0.456  C20 A1D80 12 
A1D80 C21 C11 C  0 1 N N N N N N 10.203 8.051  -10.141 -6.338  0.248  0.284  C21 A1D80 13 
A1D80 C22 C12 C  0 1 N N N N N N 11.616 7.469  -10.102 -7.045  -0.567 -0.801 C22 A1D80 14 
A1D80 C24 C13 C  0 1 N N N N N N 13.612 6.612  -11.441 -9.144  -0.797 -2.137 C24 A1D80 15 
A1D80 C26 C14 C  0 1 Y N N N N N 13.682 9.198  3.088   0.532   6.199  0.539  C26 A1D80 16 
A1D80 C1  C15 C  0 1 Y N N N N N 6.250  8.618  -0.414  2.670   -2.810 -0.820 C1  A1D80 17 
A1D80 C2  C16 C  0 1 Y N N N N N 6.461  10.000 -0.439  2.851   -1.517 -1.274 C2  A1D80 18 
A1D80 C3  C17 C  0 1 Y N N N N N 5.409  10.824 -0.137  4.094   -1.111 -1.730 C3  A1D80 19 
A1D80 F1  F1  F  0 1 N N N N N N 5.643  12.168 -0.169  4.272   0.155  -2.167 F1  A1D80 20 
A1D80 F2  F2  F  0 1 N N N N N N 2.847  8.488  0.799   6.006   -4.167 -1.296 F2  A1D80 21 
A1D80 F3  F3  F  0 1 N N N N N N 4.818  6.814  0.078   3.550   -4.965 -0.384 F3  A1D80 22 
A1D80 N2  N3  N  0 1 N N N N N N 10.445 8.234  0.017   2.481   2.358  0.850  N2  A1D80 23 
A1D80 C9  C18 C  0 1 N N N N N N 10.821 7.657  -1.192  2.016   1.982  2.057  C9  A1D80 24 
A1D80 C11 C19 C  0 1 N N N N N N 9.062  9.002  -2.210  1.307   -0.096 1.117  C11 A1D80 25 
A1D80 O1  O1  O  0 1 N N N N N N 9.285  9.779  1.197   2.802   1.896  -1.291 O1  A1D80 26 
A1D80 O2  O2  O  0 1 N N N N N N 11.719 6.821  -1.194  2.121   2.729  3.015  O2  A1D80 27 
A1D80 C12 C20 C  0 1 N N N N N N 11.140 7.759  1.217   3.111   3.671  0.691  C12 A1D80 28 
A1D80 C14 C21 C  0 1 Y N N N N N 8.447  8.718  -4.528  -0.668  -1.461 1.146  C14 A1D80 29 
A1D80 C16 C22 C  0 1 Y N N N N N 9.218  8.850  -6.772  -2.822  -0.490 0.743  C16 A1D80 30 
A1D80 C18 C23 C  0 1 Y N N N N N 8.283  6.747  -5.913  -2.599  -2.894 1.311  C18 A1D80 31 
A1D80 C19 C24 C  0 1 Y N N N N N 8.114  7.375  -4.709  -1.258  -2.712 1.383  C19 A1D80 32 
A1D80 CL1 CL1 CL 0 0 N N N N N N 7.417  6.452  -3.408  -0.241  -4.066 1.768  CL1 A1D80 33 
A1D80 N4  N4  N  0 1 Y N N N N N 9.705  8.160  -8.775  -5.005  -0.311 0.524  N4  A1D80 34 
A1D80 N5  N5  N  0 1 Y N N N N N 9.182  7.039  -8.199  -4.741  -1.645 0.856  N5  A1D80 35 
A1D80 C23 C25 C  0 1 N N N N N N 12.192 7.179  -11.481 -8.437  0.017  -1.052 C23 A1D80 36 
A1D80 C25 C26 C  0 1 N N N N N N 13.797 5.294  -10.713 -10.536 -0.213 -2.387 C25 A1D80 37 
A1D80 N6  N6  N  0 1 Y N N N N N 12.617 9.614  1.221   1.694   4.996  -0.891 N6  A1D80 38 
A1D80 N7  N7  N  0 1 Y N N N N N 13.630 10.019 2.030   0.696   5.979  -0.776 N7  A1D80 39 
A1D80 N8  N8  N  0 1 Y N N N N N 12.761 8.257  2.996   1.357   5.419  1.189  N8  A1D80 40 
A1D80 C27 C27 C  0 1 N N N N N N 14.372 11.259 1.742   -0.022  6.633  -1.873 C27 A1D80 41 
A1D80 H1  H1  H  0 1 N N N N N N 7.634  10.093 -3.196  1.274   -2.118 1.380  H1  A1D80 42 
A1D80 H2  H2  H  0 1 N N N N N N 3.421  11.048 0.658   6.121   -1.686 -2.102 H2  A1D80 43 
A1D80 H3  H3  H  0 1 N N N N N N 8.060  11.377 -0.124  0.759   -1.100 -1.226 H3  A1D80 44 
A1D80 H4  H4  H  0 1 N N N N N N 7.604  11.128 -1.843  1.725   0.057  -2.173 H4  A1D80 45 
A1D80 H5  H5  H  0 1 N N N N N N 10.302 7.622  -3.292  1.039   0.406  3.169  H5  A1D80 46 
A1D80 H6  H6  H  0 1 N N N N N N 9.228  10.521 -5.397  -0.942  0.584  0.651  H6  A1D80 47 
A1D80 H7  H7  H  0 1 N N N N N N 10.095 10.217 -8.276  -3.760  1.428  0.220  H7  A1D80 48 
A1D80 H8  H8  H  0 1 N N N N N N 10.226 9.047  -10.607 -6.244  1.284  -0.042 H8  A1D80 49 
A1D80 H9  H9  H  0 1 N N N N N N 9.546  7.388  -10.723 -6.920  0.208  1.205  H9  A1D80 50 
A1D80 H10 H10 H  0 1 N N N N N N 11.590 6.529  -9.531  -6.464  -0.527 -1.722 H10 A1D80 51 
A1D80 H11 H11 H  0 1 N N N N N N 12.275 8.188  -9.594  -7.139  -1.602 -0.475 H11 A1D80 52 
A1D80 H12 H12 H  0 1 N N N N N N 13.943 6.469  -12.480 -8.562  -0.758 -3.058 H12 A1D80 53 
A1D80 H13 H13 H  0 1 N N N N N N 14.255 7.357  -10.950 -9.238  -1.833 -1.811 H13 A1D80 54 
A1D80 H14 H14 H  0 1 N N N N N N 14.382 9.293  3.905   -0.161  6.899  0.983  H14 A1D80 55 
A1D80 H15 H15 H  0 1 N N N N N N 7.029  7.937  -0.722  1.701   -3.125 -0.461 H15 A1D80 56 
A1D80 H16 H16 H  0 1 N N N N N N 10.366 7.610  1.984   3.861   3.621  -0.098 H16 A1D80 57 
A1D80 H17 H17 H  0 1 N N N N N N 11.586 6.789  0.953   3.588   3.961  1.628  H17 A1D80 58 
A1D80 H18 H18 H  0 1 N N N N N N 7.975  5.722  -6.056  -3.026  -3.868 1.503  H18 A1D80 59 
A1D80 H19 H19 H  0 1 N N N N N N 12.207 8.116  -12.056 -9.019  -0.022 -0.131 H19 A1D80 60 
A1D80 H20 H20 H  0 1 N N N N N N 11.540 6.450  -11.985 -8.343  1.053  -1.378 H20 A1D80 61 
A1D80 H21 H21 H  0 1 N N N N N N 14.855 4.996  -10.756 -11.118 -0.253 -1.466 H21 A1D80 62 
A1D80 H22 H22 H  0 1 N N N N N N 13.491 5.409  -9.663  -10.442 0.822  -2.713 H22 A1D80 63 
A1D80 H23 H23 H  0 1 N N N N N N 13.179 4.521  -11.192 -11.040 -0.794 -3.160 H23 A1D80 64 
A1D80 H24 H24 H  0 1 N N N N N N 13.967 11.726 0.832   -0.918  6.061  -2.112 H24 A1D80 65 
A1D80 H25 H25 H  0 1 N N N N N N 14.267 11.954 2.588   -0.303  7.642  -1.572 H25 A1D80 66 
A1D80 H26 H26 H  0 1 N N N N N N 15.436 11.023 1.591   0.623   6.682  -2.751 H26 A1D80 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 
A1D80 C23 C24 SING N N 1  
A1D80 C23 C22 SING N N 2  
A1D80 C24 C25 SING N N 3  
A1D80 C21 C22 SING N N 4  
A1D80 C21 N4  SING N N 5  
A1D80 N4  N5  SING Y N 6  
A1D80 N4  C20 SING Y N 7  
A1D80 N5  C17 DOUB Y N 8  
A1D80 C20 C16 DOUB Y N 9  
A1D80 C17 C16 SING Y N 10 
A1D80 C17 C18 SING Y N 11 
A1D80 C16 C15 SING Y N 12 
A1D80 C18 C19 DOUB Y N 13 
A1D80 C15 C14 DOUB Y N 14 
A1D80 C19 C14 SING Y N 15 
A1D80 C19 CL1 SING N N 16 
A1D80 C14 N3  SING N N 17 
A1D80 N3  C11 SING N N 18 
A1D80 C10 C11 DOUB N N 19 
A1D80 C10 C9  SING N N 20 
A1D80 C11 N1  SING N N 21 
A1D80 O2  C9  DOUB N N 22 
A1D80 C9  N2  SING N N 23 
A1D80 N1  C7  SING N N 24 
A1D80 N1  C8  SING N N 25 
A1D80 C7  C2  SING N N 26 
A1D80 C2  C1  DOUB Y N 27 
A1D80 C2  C3  SING Y N 28 
A1D80 C1  C6  SING Y N 29 
A1D80 F1  C3  SING N N 30 
A1D80 C3  C4  DOUB Y N 31 
A1D80 C6  F3  SING N N 32 
A1D80 C6  C5  DOUB Y N 33 
A1D80 N2  C8  SING N N 34 
A1D80 N2  C12 SING N N 35 
A1D80 C8  O1  DOUB N N 36 
A1D80 C4  C5  SING Y N 37 
A1D80 C5  F2  SING N N 38 
A1D80 C12 C13 SING N N 39 
A1D80 N6  C13 DOUB Y N 40 
A1D80 N6  N7  SING Y N 41 
A1D80 C27 N7  SING N N 42 
A1D80 C13 N8  SING Y N 43 
A1D80 N7  C26 SING Y N 44 
A1D80 N8  C26 DOUB Y N 45 
A1D80 N3  H1  SING N N 46 
A1D80 C4  H2  SING N N 47 
A1D80 C7  H3  SING N N 48 
A1D80 C7  H4  SING N N 49 
A1D80 C10 H5  SING N N 50 
A1D80 C15 H6  SING N N 51 
A1D80 C20 H7  SING N N 52 
A1D80 C21 H8  SING N N 53 
A1D80 C21 H9  SING N N 54 
A1D80 C22 H10 SING N N 55 
A1D80 C22 H11 SING N N 56 
A1D80 C24 H12 SING N N 57 
A1D80 C24 H13 SING N N 58 
A1D80 C26 H14 SING N N 59 
A1D80 C1  H15 SING N N 60 
A1D80 C12 H16 SING N N 61 
A1D80 C12 H17 SING N N 62 
A1D80 C18 H18 SING N N 63 
A1D80 C23 H19 SING N N 64 
A1D80 C23 H20 SING N N 65 
A1D80 C25 H21 SING N N 66 
A1D80 C25 H22 SING N N 67 
A1D80 C25 H23 SING N N 68 
A1D80 C27 H24 SING N N 69 
A1D80 C27 H25 SING N N 70 
A1D80 C27 H26 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 
A1D80 InChI            InChI                1.06  "InChI=1S/C27H26ClF3N8O2/c1-3-4-5-6-37-12-17-8-23(18(28)9-22(17)34-37)33-25-11-26(40)39(14-24-32-15-36(2)35-24)27(41)38(25)13-16-7-20(30)21(31)10-19(16)29/h7-12,15,33H,3-6,13-14H2,1-2H3" 
A1D80 InChIKey         InChI                1.06  KBUUVDPQDNYXTI-UHFFFAOYSA-N                                                                                                                                                                
A1D80 SMILES_CANONICAL CACTVS               3.385 "CCCCCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1"                                                                                                                  
A1D80 SMILES           CACTVS               3.385 "CCCCCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1"                                                                                                                  
A1D80 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"                                                                                                                  
A1D80 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1D80 
_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        "6-[(6-chloranyl-2-pentyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D80 "Create component" 2024-06-11 PDBC 
A1D80 "Initial release"  2025-06-11 RCSB 
# 
