data_A1D81
# 
_chem_comp.id                                    A1D81 
_chem_comp.name                                  "6-[[6-chloranyl-2-(3-methylbutyl)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                     A1D81 
_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        8ZUC 
_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 
A1D81 N1  N1  N  0 1 N N N N N N 8.386  9.257  -3.473  0.212  0.299  -1.962 N1  A1D81 1  
A1D81 N3  N2  N  0 1 N N N N N N 10.532 8.144  -0.072  -2.300 -2.451 -0.236 N3  A1D81 2  
A1D81 C4  C1  C  0 1 Y N N N N N 8.178  7.233  -4.837  2.336  1.456  -2.003 C4  A1D81 3  
A1D81 C5  C2  C  0 1 Y N N N N N 8.534  8.581  -4.694  1.530  0.420  -1.505 C5  A1D81 4  
A1D81 C6  C3  C  0 1 Y N N N N N 9.139  9.298  -5.705  2.000  -0.470 -0.587 C6  A1D81 5  
A1D81 C7  C4  C  0 1 N N N N N N 9.120  8.899  -2.343  -0.628 -0.626 -1.396 C7  A1D81 6  
A1D81 C8  C5  C  0 1 N N N N N N 9.552  9.114  0.035   -1.790 -1.440 0.490  C8  A1D81 7  
A1D81 C10 C6  C  0 1 N N N N N N 10.120 7.923  -2.425  -1.129 -1.654 -2.146 C10 A1D81 8  
A1D81 C13 C7  C  0 1 Y N N N N N 5.439  10.709 -0.212  -1.552 2.570  -0.226 C13 A1D81 9  
A1D81 C15 C8  C  0 1 Y N N N N N 4.057  8.857  0.212   -3.283 3.729  0.960  C15 A1D81 10 
A1D81 C17 C9  C  0 1 Y N N N N N 6.312  8.524  -0.527  -2.237 1.805  1.939  C17 A1D81 11 
A1D81 C20 C10 C  0 1 Y N N N N N 13.852 9.177  2.919   -6.607 -2.662 -0.522 C20 A1D81 12 
A1D81 C21 C11 C  0 1 N N N N N N 14.627 11.160 1.563   -7.607 -1.195 1.256  C21 A1D81 13 
A1D81 C22 C12 C  0 1 Y N N N N N 9.905  9.017  -8.160  4.109  -1.056 0.776  C22 A1D81 14 
A1D81 C24 C13 C  0 1 N N N N N N 11.836 7.654  -10.319 7.662  -1.166 0.763  C24 A1D81 15 
A1D81 C26 C14 C  0 1 N N N N N N 12.312 7.101  -12.729 10.019 -1.996 0.738  C26 A1D81 16 
A1D81 C1  C15 C  0 1 Y N N N N N 9.363  8.657  -6.929  3.327  -0.353 -0.122 C1  A1D81 17 
A1D81 C2  C16 C  0 1 Y N N N N N 8.981  7.298  -7.095  4.170  0.733  -0.646 C2  A1D81 18 
A1D81 C3  C17 C  0 1 Y N N N N N 8.385  6.585  -6.035  3.620  1.617  -1.600 C3  A1D81 19 
A1D81 CL1 CL1 CL 0 0 N N N N N N 7.455  6.334  -3.528  1.672  2.555  -3.172 CL1 A1D81 20 
A1D81 N2  N3  N  0 1 N N N N N N 8.888  9.507  -1.121  -0.966 -0.534 -0.067 N2  A1D81 21 
A1D81 C9  C18 C  0 1 N N N N N N 10.867 7.523  -1.279  -1.991 -2.582 -1.541 C9  A1D81 22 
A1D81 O1  O1  O  0 1 N N N N N N 11.734 6.652  -1.250  -2.449 -3.507 -2.190 O1  A1D81 23 
A1D81 O2  O2  O  0 1 N N N N N N 9.333  9.659  1.101   -2.079 -1.344 1.667  O2  A1D81 24 
A1D81 C11 C19 C  0 1 N N N N N N 7.831  10.523 -0.943  -0.425 0.557  0.748  C11 A1D81 25 
A1D81 C12 C20 C  0 1 Y N N N N N 6.514  9.900  -0.541  -1.433 1.675  0.824  C12 A1D81 26 
A1D81 C14 C21 C  0 1 Y N N N N N 4.209  10.217 0.190   -2.477 3.598  -0.157 C14 A1D81 27 
A1D81 C16 C22 C  0 1 Y N N N N N 5.090  8.020  -0.139  -3.163 2.832  2.010  C16 A1D81 28 
A1D81 F1  F1  F  0 1 N N N N N N 4.884  6.687  -0.065  -3.949 2.960  3.101  F1  A1D81 29 
A1D81 F2  F2  F  0 1 N N N N N N 2.879  8.300  0.552   -4.187 4.731  1.027  F2  A1D81 30 
A1D81 F3  F3  F  0 1 N N N N N N 5.603  12.061 -0.266  -0.761 2.445  -1.314 F3  A1D81 31 
A1D81 C18 C23 C  0 1 N N N N N N 11.215 7.663  1.159   -3.195 -3.422 0.399  C18 A1D81 32 
A1D81 C19 C24 C  0 1 Y N N N N N 12.332 8.514  1.641   -4.620 -2.947 0.277  C19 A1D81 33 
A1D81 N4  N4  N  0 1 Y N N N N N 12.938 8.241  2.810   -5.447 -3.232 -0.728 N4  A1D81 34 
A1D81 N5  N5  N  0 1 Y N N N N N 13.800 9.986  1.860   -6.540 -1.985 0.637  N5  A1D81 35 
A1D81 N6  N6  N  0 1 Y N N N N N 12.825 9.565  1.023   -5.243 -2.187 1.138  N6  A1D81 36 
A1D81 N7  N7  N  0 1 Y N N N N N 9.827  7.944  -8.937  5.317  -0.475 0.814  N7  A1D81 37 
A1D81 N8  N8  N  0 1 Y N N N N N 9.288  6.850  -8.334  5.348  0.619  -0.058 N8  A1D81 38 
A1D81 C23 C25 C  0 1 N N N N N N 10.324 7.816  -10.306 6.438  -0.919 1.646  C23 A1D81 39 
A1D81 C25 C26 C  0 1 N N N N N N 12.343 6.606  -11.296 8.833  -1.630 1.633  C25 A1D81 40 
A1D81 C27 C27 C  0 1 N N N N N N 13.758 6.173  -10.936 9.240  -0.502 2.583  C27 A1D81 41 
A1D81 H1  H1  H  0 1 N N N N N N 7.737  10.015 -3.412  -0.108 0.872  -2.677 H1  A1D81 42 
A1D81 H2  H2  H  0 1 N N N N N N 9.432  10.327 -5.556  1.361  -1.258 -0.218 H2  A1D81 43 
A1D81 H3  H3  H  0 1 N N N N N N 10.330 7.462  -3.379  -0.868 -1.748 -3.190 H3  A1D81 44 
A1D81 H4  H4  H  0 1 N N N N N N 7.108  7.855  -0.818  -2.144 1.106  2.757  H4  A1D81 45 
A1D81 H5  H5  H  0 1 N N N N N N 14.543 9.277  3.743   -7.467 -2.722 -1.173 H5  A1D81 46 
A1D81 H6  H6  H  0 1 N N N N N N 14.318 11.593 0.600   -8.196 -1.833 1.915  H6  A1D81 47 
A1D81 H7  H7  H  0 1 N N N N N N 14.500 11.909 2.359   -7.169 -0.382 1.834  H7  A1D81 48 
A1D81 H8  H8  H  0 1 N N N N N N 15.684 10.859 1.508   -8.251 -0.783 0.479  H8  A1D81 49 
A1D81 H9  H9  H  0 1 N N N N N N 10.310 9.981  -8.430  3.801  -1.920 1.346  H9  A1D81 50 
A1D81 H10 H10 H  0 1 N N N N N N 12.161 7.368  -9.308  7.430  -1.935 0.027  H10 A1D81 51 
A1D81 H11 H11 H  0 1 N N N N N N 12.284 8.622  -10.588 7.933  -0.243 0.251  H11 A1D81 52 
A1D81 H12 H12 H  0 1 N N N N N N 11.289 7.413  -12.988 10.852 -2.327 1.357  H12 A1D81 53 
A1D81 H13 H13 H  0 1 N N N N N N 12.995 7.957  -12.836 9.728  -2.800 0.061  H13 A1D81 54 
A1D81 H14 H14 H  0 1 N N N N N N 12.630 6.292  -13.403 10.320 -1.124 0.158  H14 A1D81 55 
A1D81 H15 H15 H  0 1 N N N N N N 8.097  5.552  -6.160  4.218  2.422  -2.001 H15 A1D81 56 
A1D81 H16 H16 H  0 1 N N N N N N 8.144  11.229 -0.160  -0.214 0.189  1.753  H16 A1D81 57 
A1D81 H17 H17 H  0 1 N N N N N N 7.694  11.064 -1.891  0.495  0.926  0.296  H17 A1D81 58 
A1D81 H18 H18 H  0 1 N N N N N N 3.404  10.878 0.474   -2.570 4.296  -0.976 H18 A1D81 59 
A1D81 H19 H19 H  0 1 N N N N N N 10.465 7.601  1.961   -3.091 -4.389 -0.094 H19 A1D81 60 
A1D81 H20 H20 H  0 1 N N N N N N 11.617 6.660  0.954   -2.934 -3.522 1.453  H20 A1D81 61 
A1D81 H21 H21 H  0 1 N N N N N N 10.053 8.718  -10.874 6.167  -1.842 2.159  H21 A1D81 62 
A1D81 H22 H22 H  0 1 N N N N N N 9.863  6.935  -10.776 6.670  -0.150 2.383  H22 A1D81 63 
A1D81 H23 H23 H  0 1 N N N N N N 11.688 5.725  -11.223 8.531  -2.502 2.212  H23 A1D81 64 
A1D81 H24 H24 H  0 1 N N N N N N 13.779 5.814  -9.896  9.541  0.370  2.003  H24 A1D81 65 
A1D81 H25 H25 H  0 1 N N N N N N 14.076 5.364  -11.610 8.395  -0.241 3.220  H25 A1D81 66 
A1D81 H26 H26 H  0 1 N N N N N N 14.441 7.028  -11.042 10.074 -0.832 3.202  H26 A1D81 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 
A1D81 C26 C25 SING N N 1  
A1D81 C25 C27 SING N N 2  
A1D81 C25 C24 SING N N 3  
A1D81 C24 C23 SING N N 4  
A1D81 C23 N7  SING N N 5  
A1D81 N7  N8  SING Y N 6  
A1D81 N7  C22 SING Y N 7  
A1D81 N8  C2  DOUB Y N 8  
A1D81 C22 C1  DOUB Y N 9  
A1D81 C2  C1  SING Y N 10 
A1D81 C2  C3  SING Y N 11 
A1D81 C1  C6  SING Y N 12 
A1D81 C3  C4  DOUB Y N 13 
A1D81 C6  C5  DOUB Y N 14 
A1D81 C4  C5  SING Y N 15 
A1D81 C4  CL1 SING N N 16 
A1D81 C5  N1  SING N N 17 
A1D81 N1  C7  SING N N 18 
A1D81 C10 C7  DOUB N N 19 
A1D81 C10 C9  SING N N 20 
A1D81 C7  N2  SING N N 21 
A1D81 C9  O1  DOUB N N 22 
A1D81 C9  N3  SING N N 23 
A1D81 N2  C11 SING N N 24 
A1D81 N2  C8  SING N N 25 
A1D81 C11 C12 SING N N 26 
A1D81 C12 C17 DOUB Y N 27 
A1D81 C12 C13 SING Y N 28 
A1D81 C17 C16 SING Y N 29 
A1D81 F3  C13 SING N N 30 
A1D81 C13 C14 DOUB Y N 31 
A1D81 C16 F1  SING N N 32 
A1D81 C16 C15 DOUB Y N 33 
A1D81 N3  C8  SING N N 34 
A1D81 N3  C18 SING N N 35 
A1D81 C8  O2  DOUB N N 36 
A1D81 C14 C15 SING Y N 37 
A1D81 C15 F2  SING N N 38 
A1D81 N6  C19 DOUB Y N 39 
A1D81 N6  N5  SING Y N 40 
A1D81 C18 C19 SING N N 41 
A1D81 C21 N5  SING N N 42 
A1D81 C19 N4  SING Y N 43 
A1D81 N5  C20 SING Y N 44 
A1D81 N4  C20 DOUB Y N 45 
A1D81 N1  H1  SING N N 46 
A1D81 C6  H2  SING N N 47 
A1D81 C10 H3  SING N N 48 
A1D81 C17 H4  SING N N 49 
A1D81 C20 H5  SING N N 50 
A1D81 C21 H6  SING N N 51 
A1D81 C21 H7  SING N N 52 
A1D81 C21 H8  SING N N 53 
A1D81 C22 H9  SING N N 54 
A1D81 C24 H10 SING N N 55 
A1D81 C24 H11 SING N N 56 
A1D81 C26 H12 SING N N 57 
A1D81 C26 H13 SING N N 58 
A1D81 C26 H14 SING N N 59 
A1D81 C3  H15 SING N N 60 
A1D81 C11 H16 SING N N 61 
A1D81 C11 H17 SING N N 62 
A1D81 C14 H18 SING N N 63 
A1D81 C18 H19 SING N N 64 
A1D81 C18 H20 SING N N 65 
A1D81 C23 H21 SING N N 66 
A1D81 C23 H22 SING N N 67 
A1D81 C25 H23 SING N N 68 
A1D81 C27 H24 SING N N 69 
A1D81 C27 H25 SING N N 70 
A1D81 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 
A1D81 InChI            InChI                1.06  "InChI=1S/C27H26ClF3N8O2/c1-15(2)4-5-37-11-17-7-23(18(28)8-22(17)34-37)33-25-10-26(40)39(13-24-32-14-36(3)35-24)27(41)38(25)12-16-6-20(30)21(31)9-19(16)29/h6-11,14-15,33H,4-5,12-13H2,1-3H3" 
A1D81 InChIKey         InChI                1.06  NRIKWWPBYFNOLT-UHFFFAOYSA-N                                                                                                                                                                   
A1D81 SMILES_CANONICAL CACTVS               3.385 "CC(C)CCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1"                                                                                                                   
A1D81 SMILES           CACTVS               3.385 "CC(C)CCn1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1"                                                                                                                   
A1D81 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"                                                                                                                   
A1D81 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CCn1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D81 
_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-(3-methylbutyl)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 
A1D81 "Create component" 2024-06-11 PDBC 
A1D81 "Initial release"  2025-06-11 RCSB 
# 
