data_A1CEW
# 
_chem_comp.id                                    A1CEW 
_chem_comp.name                                  "N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5'R,10'R)-2'-(3,6-dihydro-2H-pyran-4-yl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5'-methyl-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H32 Cl F3 N8 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        729.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEW 
_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        9OWA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CEW C2  C1  C  0 1 N N N N N N -0.746  0.489  0.876  6.077  -2.091 -1.029 C2  A1CEW 1  
A1CEW C3  C2  C  0 1 Y N N N N N 0.497   0.466  1.671  7.362  -1.530 -0.550 C3  A1CEW 2  
A1CEW C4  C3  C  0 1 Y N N N N N 1.376   1.562  1.740  8.341  -1.111 -1.461 C4  A1CEW 3  
A1CEW C5  C4  C  0 1 Y N N N N N 2.536   1.414  2.523  9.532  -0.591 -0.952 C5  A1CEW 4  
A1CEW C7  C5  C  0 1 Y N N N N N 1.891   -0.727 3.062  8.746  -0.918 1.183  C7  A1CEW 5  
A1CEW C12 C6  C  0 1 N N N N N N -2.220  0.546  2.899  5.031  -1.360 1.060  C12 A1CEW 6  
A1CEW C15 C7  C  0 1 N N N N N N -4.309  1.421  1.012  2.609  -1.593 -0.596 C15 A1CEW 7  
A1CEW C16 C8  C  0 1 N N N N N N -3.178  0.510  0.546  3.719  -2.646 -0.676 C16 A1CEW 8  
A1CEW C18 C9  C  0 1 N N N N N N -5.870  -0.528 3.722  1.039  -2.624 1.667  C18 A1CEW 9  
A1CEW C19 C10 C  0 1 N N R N N N -7.194  0.194  3.548  0.029  -1.591 2.168  C19 A1CEW 10 
A1CEW C24 C11 C  0 1 Y N N N N N -7.879  6.112  3.537  -0.611 3.954  0.207  C24 A1CEW 11 
A1CEW C27 C12 C  0 1 N N N N N N -10.121 9.066  4.545  -3.006 6.928  0.022  C27 A1CEW 12 
A1CEW O28 O1  O  0 1 N N N N N N -9.173  10.076 4.199  -2.008 7.876  -0.365 O28 A1CEW 13 
A1CEW C30 C13 C  0 1 N N N N N N -7.645  8.618  3.030  -0.288 6.267  -0.852 C30 A1CEW 14 
A1CEW C33 C14 C  0 1 N N N N N N -5.617  3.577  2.747  1.662  1.282  0.313  C33 A1CEW 15 
A1CEW C35 C15 C  0 1 N N N N N N -5.779  2.156  2.887  1.461  0.012  0.902  C35 A1CEW 16 
A1CEW C36 C16 C  0 1 N N N N N N -9.303  2.163  4.196  -1.969 0.391  2.203  C36 A1CEW 17 
A1CEW C37 C17 C  0 1 N N N N N N -10.296 2.149  3.068  -2.965 -0.080 1.175  C37 A1CEW 18 
A1CEW C40 C18 C  0 1 Y N N N N N -12.459 1.365  2.354  -5.088 -0.994 0.610  C40 A1CEW 19 
A1CEW O1  O2  O  0 1 N N N N N N -0.592  0.463  -0.330 6.011  -2.606 -2.127 O1  A1CEW 20 
A1CEW N6  N1  N  0 1 Y N N N N N 2.752   0.272  3.161  9.691  -0.513 0.356  N6  A1CEW 21 
A1CEW N8  N2  N  0 1 Y N N N N N 0.792   -0.648 2.344  7.605  -1.410 0.754  N8  A1CEW 22 
A1CEW C9  C19 C  0 1 N N N N N N 3.523   2.539  2.646  10.621 -0.125 -1.884 C9  A1CEW 23 
A1CEW O10 O3  O  0 1 N N N N N N 1.117   2.715  1.065  8.137  -1.209 -2.798 O10 A1CEW 24 
A1CEW N11 N3  N  0 1 N N N N N N -1.993  0.531  1.431  4.983  -2.034 -0.244 N11 A1CEW 25 
A1CEW C13 C20 C  0 1 N N N N N N -3.399  1.437  3.325  3.906  -0.322 1.121  C13 A1CEW 26 
A1CEW C14 C21 C  0 1 N N N N N N -4.660  1.198  2.486  2.570  -1.005 0.817  C14 A1CEW 27 
A1CEW O17 O4  O  0 1 N N N N N N -5.040  -0.186 2.608  2.350  -2.055 1.760  O17 A1CEW 28 
A1CEW C20 C22 C  0 1 N N N N N N -6.964  1.690  3.387  0.290  -0.259 1.513  C20 A1CEW 29 
A1CEW N21 N4  N  0 1 N N N N N N -7.968  2.579  3.730  -0.694 0.691  1.547  N21 A1CEW 30 
A1CEW C22 C23 C  0 1 Y N N N N N -7.764  3.937  3.598  -0.497 1.923  0.971  C22 A1CEW 31 
A1CEW N23 N5  N  0 1 Y N N N N N -8.522  4.977  3.847  -1.264 2.987  0.868  N23 A1CEW 32 
A1CEW C25 C24 C  0 1 N N N N N N -8.407  7.490  3.682  -1.150 5.295  -0.101 C25 A1CEW 33 
A1CEW C26 C25 C  0 1 N N N N N N -9.520  7.701  4.362  -2.369 5.595  0.295  C26 A1CEW 34 
A1CEW C29 C26 C  0 1 N N N N N N -8.525  9.870  2.935  -1.156 7.397  -1.412 C29 A1CEW 35 
A1CEW N31 N6  N  0 1 Y N N N N N -6.690  5.803  3.073  0.587  3.518  -0.122 N31 A1CEW 36 
A1CEW N32 N7  N  0 1 Y N N N N N -6.599  4.408  3.102  0.687  2.204  0.358  N32 A1CEW 37 
A1CEW O34 O5  O  0 1 N N N N N N -4.613  4.116  2.317  2.719  1.539  -0.235 O34 A1CEW 38 
A1CEW O38 O6  O  0 1 N N N N N N -10.071 2.732  2.021  -2.684 -0.039 -0.005 O38 A1CEW 39 
A1CEW N39 N8  N  0 1 N N N N N N -11.430 1.454  3.284  -4.168 -0.546 1.565  N39 A1CEW 40 
A1CEW C41 C27 C  0 1 Y N N N N N -13.685 1.873  2.760  -5.098 -0.438 -0.662 C41 A1CEW 41 
A1CEW C42 C28 C  0 1 Y N N N N N -14.773 1.839  1.912  -6.008 -0.882 -1.601 C42 A1CEW 42 
A1CEW C43 C29 C  0 1 Y N N N N N -14.628 1.286  0.646  -6.908 -1.881 -1.277 C43 A1CEW 43 
A1CEW C44 C30 C  0 1 Y N N N N N -13.407 0.767  0.240  -6.901 -2.438 -0.011 C44 A1CEW 44 
A1CEW C45 C31 C  0 1 Y N N N N N -12.316 0.803  1.082  -5.990 -2.001 0.932  C45 A1CEW 45 
A1CEW CL4 CL1 CL 0 0 N N N N N N -10.815 0.142  0.525  -5.981 -2.701 2.521  CL4 A1CEW 46 
A1CEW C47 C32 C  0 1 N N N N N N -15.779 1.223  -0.315 -7.899 -2.362 -2.305 C47 A1CEW 47 
A1CEW F48 F1  F  0 1 N N N N N N -15.347 1.694  -1.556 -9.063 -2.797 -1.662 F48 A1CEW 48 
A1CEW F49 F2  F  0 1 N N N N N N -16.182 -0.113 -0.393 -8.212 -1.315 -3.178 F49 A1CEW 49 
A1CEW F50 F3  F  0 1 N N N N N N -16.835 2.028  0.098  -7.342 -3.422 -3.029 F50 A1CEW 50 
A1CEW C51 C33 C  0 1 N N N N N N -7.960  -0.361 2.337  -1.388 -2.056 1.824  C51 A1CEW 51 
A1CEW H1  H1  H  0 1 N N N N N N 2.099   -1.645 3.592  8.914  -0.838 2.247  H1  A1CEW 52 
A1CEW H2  H2  H  0 1 N N N N N N -2.423  -0.483 3.231  4.896  -2.092 1.856  H2  A1CEW 53 
A1CEW H3  H3  H  0 1 N N N N N N -1.308  0.917  3.389  5.994  -0.863 1.182  H3  A1CEW 54 
A1CEW H4  H4  H  0 1 N N N N N N -4.000  2.468  0.876  2.809  -0.798 -1.315 H4  A1CEW 55 
A1CEW H5  H5  H  0 1 N N N N N N -5.201  1.220  0.401  1.650  -2.057 -0.824 H5  A1CEW 56 
A1CEW H6  H6  H  0 1 N N N N N N -3.559  -0.521 0.501  3.476  -3.483 -0.022 H6  A1CEW 57 
A1CEW H7  H7  H  0 1 N N N N N N -2.866  0.830  -0.459 3.816  -2.997 -1.703 H7  A1CEW 58 
A1CEW H8  H8  H  0 1 N N N N N N -6.036  -1.615 3.746  0.983  -3.521 2.283  H8  A1CEW 59 
A1CEW H9  H9  H  0 1 N N N N N N -5.390  -0.210 4.659  0.822  -2.877 0.629  H9  A1CEW 60 
A1CEW H10 H10 H  0 1 N N N N N N -7.804  0.029  4.448  0.123  -1.487 3.249  H10 A1CEW 61 
A1CEW H11 H11 H  0 1 N N N N N N -10.419 9.193  5.596  -3.508 7.280  0.924  H11 A1CEW 62 
A1CEW H12 H12 H  0 1 N N N N N N -11.006 9.162  3.899  -3.735 6.824  -0.781 H12 A1CEW 63 
A1CEW H13 H13 H  0 1 N N N N N N -7.339  8.312  2.019  0.460  6.685  -0.178 H13 A1CEW 64 
A1CEW H14 H14 H  0 1 N N N N N N -6.752  8.847  3.630  0.211  5.751  -1.672 H14 A1CEW 65 
A1CEW H15 H15 H  0 1 N N N N N N -9.648  2.866  4.968  -2.347 1.290  2.690  H15 A1CEW 66 
A1CEW H16 H16 H  0 1 N N N N N N -9.234  1.152  4.625  -1.820 -0.390 2.948  H16 A1CEW 67 
A1CEW H17 H17 H  0 1 N N N N N N 4.351   2.231  3.301  10.475 0.930  -2.115 H17 A1CEW 68 
A1CEW H18 H18 H  0 1 N N N N N N 3.917   2.791  1.650  11.591 -0.261 -1.406 H18 A1CEW 69 
A1CEW H19 H19 H  0 1 N N N N N N 3.024   3.419  3.077  10.585 -0.707 -2.805 H19 A1CEW 70 
A1CEW H20 H20 H  0 1 N N N N N N 1.813   3.341  1.227  7.726  -0.428 -3.192 H20 A1CEW 71 
A1CEW H21 H21 H  0 1 N N N N N N -3.100  2.490  3.217  3.872  0.119  2.117  H21 A1CEW 72 
A1CEW H22 H22 H  0 1 N N N N N N -3.634  1.228  4.379  4.092  0.459  0.383  H22 A1CEW 73 
A1CEW H23 H23 H  0 1 N N N N N N -10.021 6.854  4.807  -2.935 4.852  0.837  H23 A1CEW 74 
A1CEW H24 H24 H  0 1 N N N N N N -7.901  10.743 2.693  -1.763 7.019  -2.234 H24 A1CEW 75 
A1CEW H25 H25 H  0 1 N N N N N N -9.282  9.731  2.149  -0.518 8.208  -1.766 H25 A1CEW 76 
A1CEW H26 H26 H  0 1 N N N N N N -11.537 0.978  4.157  -4.396 -0.570 2.508  H26 A1CEW 77 
A1CEW H27 H27 H  0 1 N N N N N N -13.788 2.298  3.747  -4.396 0.343  -0.916 H27 A1CEW 78 
A1CEW H28 H28 H  0 1 N N N N N N -15.726 2.237  2.229  -6.016 -0.450 -2.591 H28 A1CEW 79 
A1CEW H29 H29 H  0 1 N N N N N N -13.310 0.331  -0.744 -7.606 -3.217 0.239  H29 A1CEW 80 
A1CEW H30 H30 H  0 1 N N N N N N -8.119  -1.442 2.467  -1.376 -3.124 1.606  H30 A1CEW 81 
A1CEW H31 H31 H  0 1 N N N N N N -8.933  0.145  2.255  -2.048 -1.865 2.670  H31 A1CEW 82 
A1CEW H32 H32 H  0 1 N N N N N N -7.376  -0.184 1.422  -1.747 -1.510 0.952  H32 A1CEW 83 
# 
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 
A1CEW F48 C47 SING N N 1  
A1CEW F49 C47 SING N N 2  
A1CEW O1  C2  DOUB N N 3  
A1CEW C47 F50 SING N N 4  
A1CEW C47 C43 SING N N 5  
A1CEW C44 C43 DOUB Y N 6  
A1CEW C44 C45 SING Y N 7  
A1CEW CL4 C45 SING N N 8  
A1CEW C16 C15 SING N N 9  
A1CEW C16 N11 SING N N 10 
A1CEW C43 C42 SING Y N 11 
A1CEW C2  N11 SING N N 12 
A1CEW C2  C3  SING N N 13 
A1CEW C15 C14 SING N N 14 
A1CEW O10 C4  SING N N 15 
A1CEW C45 C40 DOUB Y N 16 
A1CEW N11 C12 SING N N 17 
A1CEW C3  C4  DOUB Y N 18 
A1CEW C3  N8  SING Y N 19 
A1CEW C4  C5  SING Y N 20 
A1CEW C42 C41 DOUB Y N 21 
A1CEW O38 C37 DOUB N N 22 
A1CEW O34 C33 DOUB N N 23 
A1CEW C51 C19 SING N N 24 
A1CEW N8  C7  DOUB Y N 25 
A1CEW C40 C41 SING Y N 26 
A1CEW C40 N39 SING N N 27 
A1CEW C14 O17 SING N N 28 
A1CEW C14 C35 SING N N 29 
A1CEW C14 C13 SING N N 30 
A1CEW C5  C9  SING N N 31 
A1CEW C5  N6  DOUB Y N 32 
A1CEW O17 C18 SING N N 33 
A1CEW C33 C35 SING N N 34 
A1CEW C33 N32 SING N N 35 
A1CEW C35 C20 DOUB N N 36 
A1CEW C12 C13 SING N N 37 
A1CEW C29 C30 SING N N 38 
A1CEW C29 O28 SING N N 39 
A1CEW C30 C25 SING N N 40 
A1CEW C7  N6  SING Y N 41 
A1CEW C37 N39 SING N N 42 
A1CEW C37 C36 SING N N 43 
A1CEW N31 N32 SING Y N 44 
A1CEW N31 C24 DOUB Y N 45 
A1CEW N32 C22 SING Y N 46 
A1CEW C20 C19 SING N N 47 
A1CEW C20 N21 SING N N 48 
A1CEW C24 C25 SING N N 49 
A1CEW C24 N23 SING Y N 50 
A1CEW C19 C18 SING N N 51 
A1CEW C22 N21 SING N N 52 
A1CEW C22 N23 DOUB Y N 53 
A1CEW C25 C26 DOUB N N 54 
A1CEW N21 C36 SING N N 55 
A1CEW O28 C27 SING N N 56 
A1CEW C26 C27 SING N N 57 
A1CEW C7  H1  SING N N 58 
A1CEW C12 H2  SING N N 59 
A1CEW C12 H3  SING N N 60 
A1CEW C15 H4  SING N N 61 
A1CEW C15 H5  SING N N 62 
A1CEW C16 H6  SING N N 63 
A1CEW C16 H7  SING N N 64 
A1CEW C18 H8  SING N N 65 
A1CEW C18 H9  SING N N 66 
A1CEW C19 H10 SING N N 67 
A1CEW C27 H11 SING N N 68 
A1CEW C27 H12 SING N N 69 
A1CEW C30 H13 SING N N 70 
A1CEW C30 H14 SING N N 71 
A1CEW C36 H15 SING N N 72 
A1CEW C36 H16 SING N N 73 
A1CEW C9  H17 SING N N 74 
A1CEW C9  H18 SING N N 75 
A1CEW C9  H19 SING N N 76 
A1CEW O10 H20 SING N N 77 
A1CEW C13 H21 SING N N 78 
A1CEW C13 H22 SING N N 79 
A1CEW C26 H23 SING N N 80 
A1CEW C29 H24 SING N N 81 
A1CEW C29 H25 SING N N 82 
A1CEW N39 H26 SING N N 83 
A1CEW C41 H27 SING N N 84 
A1CEW C42 H28 SING N N 85 
A1CEW C44 H29 SING N N 86 
A1CEW C51 H30 SING N N 87 
A1CEW C51 H31 SING N N 88 
A1CEW C51 H32 SING N N 89 
# 
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 
A1CEW SMILES           ACDLabs              14.52   "FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2C(C)COC23CCN(CC2)C(=O)c2ncnc(C)c2O)C2=CCOCC2)c(Cl)c1"                                                                                                                                                           
A1CEW InChI            InChI                1.06    "InChI=1S/C33H32ClF3N8O6/c1-17-15-51-32(7-9-43(10-8-32)30(49)25-27(47)18(2)38-16-39-25)24-26(17)44(14-23(46)40-22-4-3-20(13-21(22)34)33(35,36)37)31-41-28(42-45(31)29(24)48)19-5-11-50-12-6-19/h3-5,13,16-17,47H,6-12,14-15H2,1-2H3,(H,40,46)/t17-/m0/s1" 
A1CEW InChIKey         InChI                1.06    RBNQTQFMDBBHOV-KRWDZBQOSA-N                                                                                                                                                                                                                               
A1CEW SMILES_CANONICAL CACTVS               3.385   "C[C@H]1COC2(CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7=CCOCC7"                                                                                                                                                         
A1CEW SMILES           CACTVS               3.385   "C[CH]1COC2(CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7=CCOCC7"                                                                                                                                                          
A1CEW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(ncn1)C(=O)N2CCC3(CC2)C4=C([C@H](CO3)C)N(c5nc(nn5C4=O)C6=CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O"                                                                                                                                                     
A1CEW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(ncn1)C(=O)N2CCC3(CC2)C4=C(C(CO3)C)N(c5nc(nn5C4=O)C6=CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O"                                                                                                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CEW "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5'R,10'R)-2'-(3,6-dihydro-2H-pyran-4-yl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5'-methyl-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide"                           
A1CEW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[(13~{R})-5-(3,6-dihydro-2~{H}-pyran-4-yl)-13-methyl-1'-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonyl-8-oxidanylidene-spiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEW "Create component" 2025-06-03 RCSB 
A1CEW "Initial release"  2025-09-10 RCSB 
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