data_A1D87
# 
_chem_comp.id                                    A1D87 
_chem_comp.name                                  "6-[(6-chloranyl-2-propan-2-yl-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                               "C25 H22 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                     2024-06-12 
_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                        558.943 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D87 
_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        8ZT9 
_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 
A1D87 C4  C1  C  0 1 Y N N N N N 9.898  9.061  -8.073  -3.120 -2.605 -0.792 C4  A1D87 1  
A1D87 C14 C2  C  0 1 N N N N N N 14.681 11.036 1.587   4.359  -5.984 0.317  C14 A1D87 2  
A1D87 C5  C3  C  0 1 Y N N N N N 9.384  8.634  -6.861  -2.893 -1.515 0.027  C5  A1D87 3  
A1D87 C6  C4  C  0 1 Y N N N N N 9.183  9.237  -5.618  -1.743 -0.909 0.580  C6  A1D87 4  
A1D87 C11 C5  C  0 1 N N N N N N 11.261 7.541  1.211   4.315  -0.969 0.349  C11 A1D87 5  
A1D87 C7  C6  C  0 1 Y N N N N N 8.613  8.475  -4.622  -1.878 0.191  1.371  C7  A1D87 6  
A1D87 C8  C7  C  0 1 N N N N N N 9.217  8.759  -2.298  0.511  0.345  1.545  C8  A1D87 7  
A1D87 C9  C8  C  0 1 N N N N N N 10.217 7.784  -2.391  1.350  -0.209 2.471  C9  A1D87 8  
A1D87 C10 C9  C  0 1 N N N N N N 10.944 7.394  -1.241  2.621  -0.646 2.065  C10 A1D87 9  
A1D87 C12 C10 C  0 1 Y N N N N N 12.386 8.374  1.695   4.236  -2.410 -0.084 C12 A1D87 10 
A1D87 C13 C11 C  0 1 Y N N N N N 13.914 9.054  2.952   3.983  -4.143 -1.350 C13 A1D87 11 
A1D87 N1  N1  N  0 1 Y N N N N N 9.864  8.027  -8.911  -4.442 -2.699 -0.995 N1  A1D87 12 
A1D87 N2  N2  N  0 1 N N N N N N 8.484  9.135  -3.390  -0.734 0.786  1.915  N2  A1D87 13 
A1D87 C3  C12 C  0 1 N N N N N N 9.215  8.267  -11.259 -5.088 -3.281 -3.281 C3  A1D87 14 
A1D87 N3  N3  N  0 1 N N N N N N 10.614 8.030  -0.037  2.990  -0.513 0.775  N3  A1D87 15 
A1D87 C1  C13 C  0 1 N N N N N N 11.255 6.917  -10.574 -4.343 -5.046 -1.676 C1  A1D87 16 
A1D87 C2  C14 C  0 1 N N N N N N 10.357 8.082  -10.304 -5.096 -3.721 -1.816 C2  A1D87 17 
A1D87 O1  O1  O  0 1 N N N N N N 11.822 6.538  -1.228  3.386  -1.143 2.873  O1  A1D87 18 
A1D87 N4  N4  N  0 1 Y N N N N N 13.006 8.105  2.849   3.977  -2.835 -1.320 N4  A1D87 19 
A1D87 N5  N5  N  0 1 Y N N N N N 13.860 9.856  1.884   4.252  -4.587 -0.111 N5  A1D87 20 
A1D87 N6  N6  N  0 1 Y N N N N N 12.846 9.457  1.077   4.415  -3.447 0.692  N6  A1D87 21 
A1D87 C15 C15 C  0 1 N N N N N N 9.648  9.023  0.065   2.152  0.035  -0.123 C15 A1D87 22 
A1D87 O2  O2  O  0 1 N N N N N N 9.420  9.579  1.118   2.505  0.146  -1.281 O2  A1D87 23 
A1D87 N7  N7  N  0 1 N N N N N N 8.974  9.369  -1.091  0.928  0.462  0.241  N7  A1D87 24 
A1D87 C16 C16 C  0 1 N N N N N N 7.939  10.401 -0.967  0.037  1.055  -0.759 C16 A1D87 25 
A1D87 C17 C17 C  0 1 Y N N N N N 6.616  9.800  -0.555  0.356  2.520  -0.911 C17 A1D87 26 
A1D87 C18 C18 C  0 1 Y N N N N N 6.404  8.437  -0.509  1.165  2.947  -1.947 C18 A1D87 27 
A1D87 C19 C19 C  0 1 Y N N N N N 5.177  7.950  -0.110  1.458  4.292  -2.088 C19 A1D87 28 
A1D87 F1  F1  F  0 1 N N N N N N 4.948  6.619  -0.053  2.249  4.709  -3.101 F1  A1D87 29 
A1D87 C20 C20 C  0 1 Y N N N N N 4.140  8.803  0.182   0.940  5.211  -1.189 C20 A1D87 30 
A1D87 F2  F2  F  0 1 N N N N N N 2.971  8.252  0.551   1.226  6.525  -1.326 F2  A1D87 31 
A1D87 C21 C21 C  0 1 Y N N N N N 4.310  10.161 0.151   0.130  4.783  -0.152 C21 A1D87 32 
A1D87 C22 C22 C  0 1 Y N N N N N 5.556  10.625 -0.254  -0.167 3.438  -0.016 C22 A1D87 33 
A1D87 F3  F3  F  0 1 N N N N N N 5.765  11.971 -0.331  -0.962 3.020  0.993  F3  A1D87 34 
A1D87 C23 C23 C  0 1 Y N N N N N 8.251  7.145  -4.823  -3.138 0.742  1.654  C23 A1D87 35 
A1D87 CL1 CL1 CL 0 0 N N N N N N 7.541  6.214  -3.521  -3.238 2.145  2.670  CL1 A1D87 36 
A1D87 C24 C24 C  0 1 Y N N N N N 8.458  6.526  -6.038  -4.279 0.206  1.153  C24 A1D87 37 
A1D87 C25 C25 C  0 1 Y N N N N N 9.026  7.279  -7.090  -4.212 -0.935 0.325  C25 A1D87 38 
A1D87 N8  N8  N  0 1 Y N N N N N 9.338  6.883  -8.358  -5.104 -1.673 -0.312 N8  A1D87 39 
A1D87 H1  H1  H  0 1 N N N N N N 10.261 10.053 -8.298  -2.365 -3.261 -1.200 H1  A1D87 40 
A1D87 H2  H2  H  0 1 N N N N N N 14.336 11.497 0.650   5.391  -6.320 0.208  H2  A1D87 41 
A1D87 H3  H3  H  0 1 N N N N N N 14.590 11.762 2.408   4.058  -6.069 1.361  H3  A1D87 42 
A1D87 H4  H4  H  0 1 N N N N N N 15.733 10.733 1.480   3.709  -6.604 -0.300 H4  A1D87 43 
A1D87 H5  H5  H  0 1 N N N N N N 9.465  10.265 -5.443  -0.763 -1.316 0.376  H5  A1D87 44 
A1D87 H6  H6  H  0 1 N N N N N N 10.497 7.505  2.001   5.016  -0.876 1.178  H6  A1D87 45 
A1D87 H7  H7  H  0 1 N N N N N N 11.642 6.526  1.024   4.658  -0.357 -0.486 H7  A1D87 46 
A1D87 H8  H8  H  0 1 N N N N N N 10.435 7.327  -3.345  1.040  -0.309 3.501  H8  A1D87 47 
A1D87 H9  H9  H  0 1 N N N N N N 14.601 9.167  3.778   3.803  -4.758 -2.220 H9  A1D87 48 
A1D87 H10 H10 H  0 1 N N N N N N 7.842  9.897  -3.309  -0.822 1.511  2.554  H10 A1D87 49 
A1D87 H11 H11 H  0 1 N N N N N N 8.628  9.149  -10.963 -4.058 -3.151 -3.615 H11 A1D87 50 
A1D87 H12 H12 H  0 1 N N N N N N 9.608  8.413  -12.276 -5.574 -4.042 -3.891 H12 A1D87 51 
A1D87 H13 H13 H  0 1 N N N N N N 8.572  7.375  -11.239 -5.624 -2.338 -3.380 H13 A1D87 52 
A1D87 H14 H14 H  0 1 N N N N N N 12.050 6.883  -9.815  -3.313 -4.915 -2.011 H14 A1D87 53 
A1D87 H15 H15 H  0 1 N N N N N N 10.670 5.986  -10.535 -4.349 -5.359 -0.632 H15 A1D87 54 
A1D87 H16 H16 H  0 1 N N N N N N 11.705 7.025  -11.572 -4.829 -5.806 -2.287 H16 A1D87 55 
A1D87 H17 H17 H  0 1 N N N N N N 10.981 8.984  -10.384 -6.125 -3.852 -1.481 H17 A1D87 56 
A1D87 H18 H18 H  0 1 N N N N N N 8.252  11.134 -0.209  0.177  0.551  -1.716 H18 A1D87 57 
A1D87 H19 H19 H  0 1 N N N N N N 7.817  10.906 -1.937  -0.998 0.940  -0.437 H19 A1D87 58 
A1D87 H20 H20 H  0 1 N N N N N N 7.195  7.755  -0.784  1.569  2.230  -2.647 H20 A1D87 59 
A1D87 H21 H21 H  0 1 N N N N N N 3.515  10.838 0.428   -0.274 5.499  0.549  H21 A1D87 60 
A1D87 H22 H22 H  0 1 N N N N N N 8.192  5.489  -6.182  -5.235 0.651  1.387  H22 A1D87 61 
# 
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 
A1D87 C3  C2  SING N N 1  
A1D87 C1  C2  SING N N 2  
A1D87 C2  N1  SING N N 3  
A1D87 N1  N8  SING Y N 4  
A1D87 N1  C4  SING Y N 5  
A1D87 N8  C25 DOUB Y N 6  
A1D87 C4  C5  DOUB Y N 7  
A1D87 C25 C5  SING Y N 8  
A1D87 C25 C24 SING Y N 9  
A1D87 C5  C6  SING Y N 10 
A1D87 C24 C23 DOUB Y N 11 
A1D87 C6  C7  DOUB Y N 12 
A1D87 C23 C7  SING Y N 13 
A1D87 C23 CL1 SING N N 14 
A1D87 C7  N2  SING N N 15 
A1D87 N2  C8  SING N N 16 
A1D87 C9  C8  DOUB N N 17 
A1D87 C9  C10 SING N N 18 
A1D87 C8  N7  SING N N 19 
A1D87 C10 O1  DOUB N N 20 
A1D87 C10 N3  SING N N 21 
A1D87 N7  C16 SING N N 22 
A1D87 N7  C15 SING N N 23 
A1D87 C16 C17 SING N N 24 
A1D87 C17 C18 DOUB Y N 25 
A1D87 C17 C22 SING Y N 26 
A1D87 C18 C19 SING Y N 27 
A1D87 F3  C22 SING N N 28 
A1D87 C22 C21 DOUB Y N 29 
A1D87 C19 F1  SING N N 30 
A1D87 C19 C20 DOUB Y N 31 
A1D87 N3  C15 SING N N 32 
A1D87 N3  C11 SING N N 33 
A1D87 C15 O2  DOUB N N 34 
A1D87 C21 C20 SING Y N 35 
A1D87 C20 F2  SING N N 36 
A1D87 N6  C12 DOUB Y N 37 
A1D87 N6  N5  SING Y N 38 
A1D87 C11 C12 SING N N 39 
A1D87 C14 N5  SING N N 40 
A1D87 C12 N4  SING Y N 41 
A1D87 N5  C13 SING Y N 42 
A1D87 N4  C13 DOUB Y N 43 
A1D87 C4  H1  SING N N 44 
A1D87 C14 H2  SING N N 45 
A1D87 C14 H3  SING N N 46 
A1D87 C14 H4  SING N N 47 
A1D87 C6  H5  SING N N 48 
A1D87 C11 H6  SING N N 49 
A1D87 C11 H7  SING N N 50 
A1D87 C9  H8  SING N N 51 
A1D87 C13 H9  SING N N 52 
A1D87 N2  H10 SING N N 53 
A1D87 C3  H11 SING N N 54 
A1D87 C3  H12 SING N N 55 
A1D87 C3  H13 SING N N 56 
A1D87 C1  H14 SING N N 57 
A1D87 C1  H15 SING N N 58 
A1D87 C1  H16 SING N N 59 
A1D87 C2  H17 SING N N 60 
A1D87 C16 H18 SING N N 61 
A1D87 C16 H19 SING N N 62 
A1D87 C18 H20 SING N N 63 
A1D87 C21 H21 SING N N 64 
A1D87 C24 H22 SING N N 65 
# 
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 
A1D87 InChI            InChI                1.06  "InChI=1S/C25H22ClF3N8O2/c1-13(2)37-10-15-5-21(16(26)6-20(15)32-37)31-23-8-24(38)36(11-22-30-12-34(3)33-22)25(39)35(23)9-14-4-18(28)19(29)7-17(14)27/h4-8,10,12-13,31H,9,11H2,1-3H3" 
A1D87 InChIKey         InChI                1.06  JGYXSDVCSGOBIX-UHFFFAOYSA-N                                                                                                                                                          
A1D87 SMILES_CANONICAL CACTVS               3.385 "CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1"                                                                                                            
A1D87 SMILES           CACTVS               3.385 "CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1"                                                                                                            
A1D87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"                                                                                                            
A1D87 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1cc2cc(c(cc2n1)Cl)NC3=CC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1D87 
_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-propan-2-yl-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 
A1D87 "Create component" 2024-06-12 PDBC 
A1D87 "Initial release"  2025-06-11 RCSB 
# 
