data_A1CEY
# 
_chem_comp.id                                    A1CEY 
_chem_comp.name                                  "N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5S,9R)-1'-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 Cl F3 N8 O5" 
_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                        701.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEY 
_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        9OWC 
_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 
A1CEY C2  C1  C  0 1 N N N N N N -15.897 1.172  -0.069 6.482  -3.810 1.971  C2  A1CEY 1  
A1CEY C5  C2  C  0 1 Y N N N N N -14.666 1.221  0.799  5.722  -2.937 1.006  C5  A1CEY 2  
A1CEY C6  C3  C  0 1 Y N N N N N -14.727 1.774  2.060  4.930  -1.908 1.482  C6  A1CEY 3  
A1CEY C7  C4  C  0 1 Y N N N N N -13.595 1.791  2.846  4.232  -1.106 0.601  C7  A1CEY 4  
A1CEY C8  C5  C  0 1 Y N N N N N -12.374 1.310  2.383  4.326  -1.333 -0.766 C8  A1CEY 5  
A1CEY C12 C6  C  0 1 N N N N N N -9.113  2.173  4.036  1.671  0.875  -2.269 C12 A1CEY 6  
A1CEY N13 N1  N  0 1 N N N N N N -7.855  2.731  3.533  0.439  1.348  -1.633 N13 A1CEY 7  
A1CEY C15 C7  C  0 1 N N S N N N -6.651  0.440  3.338  -0.948 -0.716 -2.436 C15 A1CEY 8  
A1CEY C16 C8  C  0 1 N N N N N N -7.554  -0.306 2.341  -0.401 -1.873 -1.598 C16 A1CEY 9  
A1CEY C17 C9  C  0 1 N N N N N N -5.166  0.122  3.095  -2.484 -0.823 -2.565 C17 A1CEY 10 
A1CEY C18 C10 C  0 1 N N N N N N -4.593  1.408  2.453  -2.962 0.058  -1.395 C18 A1CEY 11 
A1CEY C19 C11 C  0 1 N N N N N N -3.295  1.769  3.188  -4.235 0.800  -1.790 C19 A1CEY 12 
A1CEY C23 C12 C  0 1 N N N N N N -4.305  1.234  0.962  -3.202 -0.804 -0.159 C23 A1CEY 13 
A1CEY C24 C13 C  0 1 N N N N N N -0.769  0.669  0.971  -6.688 -1.300 -0.372 C24 A1CEY 14 
A1CEY O25 O1  O  0 1 N N N N N N -0.616  0.557  -0.226 -7.668 -0.731 -0.811 O25 A1CEY 15 
A1CEY C30 C14 C  0 1 Y N N N N N 2.007   2.611  2.562  -7.644 -2.615 3.019  C30 A1CEY 16 
A1CEY C31 C15 C  0 1 Y N N N N N 0.851   2.328  1.827  -7.537 -1.763 1.921  C31 A1CEY 17 
A1CEY C33 C16 C  0 1 N N N N N N -5.628  2.483  2.694  -1.841 1.037  -1.144 C33 A1CEY 18 
A1CEY C34 C17 C  0 1 N N N N N N -5.562  3.888  2.500  -1.831 2.255  -0.426 C34 A1CEY 19 
A1CEY C38 C18 C  0 1 Y N N N N N -8.010  6.226  3.323  0.883  4.432  0.016  C38 A1CEY 20 
A1CEY C40 C19 C  0 1 Y N N N N N -7.748  4.091  3.386  0.439  2.538  -0.947 C40 A1CEY 21 
A1CEY F1  F1  F  0 1 N N N N N N -16.378 -0.125 -0.086 6.808  -3.069 3.112  F1  A1CEY 22 
A1CEY F3  F2  F  0 1 N N N N N N -16.905 2.002  0.386  5.688  -4.902 2.336  F3  A1CEY 23 
A1CEY F4  F3  F  0 1 N N N N N N -15.593 1.599  -1.348 7.654  -4.268 1.362  F4  A1CEY 24 
A1CEY N9  N2  N  0 1 N N N N N N -11.295 1.418  3.270  3.621  -0.521 -1.662 N9  A1CEY 25 
A1CEY C10 C20 C  0 1 N N N N N N -10.168 2.105  2.968  2.445  0.025  -1.294 C10 A1CEY 26 
A1CEY O11 O2  O  0 1 N N N N N N -9.988  2.640  1.878  2.010  -0.167 -0.178 O11 A1CEY 27 
A1CEY C14 C21 C  0 1 N N N N N N -6.779  1.941  3.209  -0.703 0.603  -1.733 C14 A1CEY 28 
A1CEY C20 C22 C  0 1 N N N N N N -2.216  0.691  2.995  -5.340 -0.215 -2.104 C20 A1CEY 29 
A1CEY N21 N3  N  0 1 N N N N N N -1.988  0.541  1.540  -5.487 -1.122 -0.957 N21 A1CEY 30 
A1CEY C22 C23 C  0 1 N N N N N N -3.172  0.228  0.714  -4.300 -1.831 -0.460 C22 A1CEY 31 
A1CEY C26 C24 C  0 1 Y N N N N N 0.439   0.991  1.739  -6.813 -2.189 0.803  C26 A1CEY 32 
A1CEY N27 N4  N  0 1 Y N N N N N 1.121   0.008  2.338  -6.237 -3.386 0.789  N27 A1CEY 33 
A1CEY C28 C25 C  0 1 Y N N N N N 2.224   0.261  3.031  -6.324 -4.205 1.812  C28 A1CEY 34 
A1CEY C29 C26 C  0 1 Y N N N N N 2.697   1.564  3.161  -7.026 -3.851 2.956  C29 A1CEY 35 
A1CEY O32 O3  O  0 1 N N N N N N 0.149   3.324  1.216  -8.127 -0.542 1.937  O32 A1CEY 36 
A1CEY O35 O4  O  0 1 N N N N N N -4.568  4.446  2.045  -2.847 2.651  0.117  O35 A1CEY 37 
A1CEY N36 N5  N  0 1 Y N N N N N -6.620  4.640  2.850  -0.701 2.978  -0.348 N36 A1CEY 38 
A1CEY N37 N6  N  0 1 Y N N N N N -6.820  6.018  2.819  -0.384 4.196  0.268  N37 A1CEY 39 
A1CEY N39 N7  N  0 1 Y N N N N N -8.576  5.058  3.653  1.380  3.431  -0.717 N39 A1CEY 40 
A1CEY N41 N8  N  0 1 N N N N N N -8.626  7.456  3.453  1.597  5.549  0.445  N41 A1CEY 41 
A1CEY C42 C27 C  0 1 N N N N N N -9.557  7.588  4.589  0.742  6.451  1.230  C42 A1CEY 42 
A1CEY C43 C28 C  0 1 N N N N N N -10.395 8.851  4.390  1.548  7.690  1.630  C43 A1CEY 43 
A1CEY O44 O5  O  0 1 N N N N N N -9.521  9.957  4.163  2.712  7.282  2.353  O44 A1CEY 44 
A1CEY C45 C29 C  0 1 N N N N N N -8.700  9.845  3.001  3.568  6.403  1.618  C45 A1CEY 45 
A1CEY C46 C30 C  0 1 N N N N N N -7.786  8.634  3.161  2.783  5.151  1.218  C46 A1CEY 46 
A1CEY C47 C31 C  0 1 Y N N N N N -12.308 0.758  1.104  5.123  -2.367 -1.242 C47 A1CEY 47 
A1CEY CL4 CL1 CL 0 0 N N N N N N -10.822 0.094  0.521  5.244  -2.655 -2.950 CL4 A1CEY 48 
A1CEY C49 C32 C  0 1 Y N N N N N -13.455 0.714  0.323  5.822  -3.163 -0.354 C49 A1CEY 49 
A1CEY H1  H1  H  0 1 N N N N N N -15.653 2.190  2.429  4.857  -1.732 2.545  H1  A1CEY 50 
A1CEY H2  H2  H  0 1 N N N N N N -13.657 2.188  3.848  3.614  -0.303 0.974  H2  A1CEY 51 
A1CEY H3  H3  H  0 1 N N N N N N -9.479  2.807  4.857  1.422  0.283  -3.149 H3  A1CEY 52 
A1CEY H4  H4  H  0 1 N N N N N N -8.925  1.157  4.414  2.278  1.731  -2.566 H4  A1CEY 53 
A1CEY H5  H5  H  0 1 N N N N N N -6.920  0.138  4.361  -0.484 -0.711 -3.422 H5  A1CEY 54 
A1CEY H6  H6  H  0 1 N N N N N N -8.607  -0.057 2.542  -0.628 -2.818 -2.092 H6  A1CEY 55 
A1CEY H7  H7  H  0 1 N N N N N N -7.295  -0.004 1.315  0.679  -1.768 -1.494 H7  A1CEY 56 
A1CEY H8  H8  H  0 1 N N N N N N -7.406  -1.390 2.453  -0.864 -1.858 -0.611 H8  A1CEY 57 
A1CEY H9  H9  H  0 1 N N N N N N -5.059  -0.734 2.413  -2.823 -0.421 -3.520 H9  A1CEY 58 
A1CEY H10 H10 H  0 1 N N N N N N -4.656  -0.099 4.044  -2.815 -1.854 -2.439 H10 A1CEY 59 
A1CEY H11 H11 H  0 1 N N N N N N -2.918  2.726  2.797  -4.553 1.441  -0.967 H11 A1CEY 60 
A1CEY H12 H12 H  0 1 N N N N N N -3.510  1.871  4.262  -4.042 1.411  -2.672 H12 A1CEY 61 
A1CEY H13 H13 H  0 1 N N N N N N -4.016  2.207  0.539  -2.282 -1.323 0.107  H13 A1CEY 62 
A1CEY H14 H14 H  0 1 N N N N N N -5.217  0.874  0.463  -3.515 -0.170 0.670  H14 A1CEY 63 
A1CEY H15 H15 H  0 1 N N N N N N 2.358   3.627  2.662  -8.192 -2.316 3.900  H15 A1CEY 64 
A1CEY H16 H16 H  0 1 N N N N N N -11.360 0.970  4.162  3.978  -0.352 -2.548 H16 A1CEY 65 
A1CEY H17 H17 H  0 1 N N N N N N -2.559  -0.263 3.421  -6.280 0.310  -2.277 H17 A1CEY 66 
A1CEY H18 H18 H  0 1 N N N N N N -1.284  1.000  3.491  -5.071 -0.785 -2.992 H18 A1CEY 67 
A1CEY H19 H19 H  0 1 N N N N N N -3.528  -0.782 0.965  -3.947 -2.531 -1.218 H19 A1CEY 68 
A1CEY H20 H20 H  0 1 N N N N N N -2.888  0.263  -0.348 -4.553 -2.373 0.451  H20 A1CEY 69 
A1CEY H21 H21 H  0 1 N N N N N N 2.760   -0.552 3.499  -5.842 -5.170 1.763  H21 A1CEY 70 
A1CEY H22 H22 H  0 1 N N N N N N 3.597   1.760  3.725  -7.086 -4.533 3.791  H22 A1CEY 71 
A1CEY H23 H23 H  0 1 N N N N N N 0.572   4.158  1.382  -7.563 0.162  2.285  H23 A1CEY 72 
A1CEY H24 H24 H  0 1 N N N N N N -10.217 6.709  4.631  -0.116 6.753  0.630  H24 A1CEY 73 
A1CEY H25 H25 H  0 1 N N N N N N -8.988  7.665  5.527  0.396  5.936  2.126  H25 A1CEY 74 
A1CEY H26 H26 H  0 1 N N N N N N -11.000 9.038  5.289  1.848  8.234  0.734  H26 A1CEY 75 
A1CEY H27 H27 H  0 1 N N N N N N -11.058 8.721  3.522  0.935  8.335  2.260  H27 A1CEY 76 
A1CEY H28 H28 H  0 1 N N N N N N -8.092  10.755 2.888  3.927  6.909  0.723  H28 A1CEY 77 
A1CEY H29 H29 H  0 1 N N N N N N -9.334  9.715  2.111  4.416  6.117  2.240  H29 A1CEY 78 
A1CEY H30 H30 H  0 1 N N N N N N -7.222  8.468  2.231  2.470  4.616  2.115  H30 A1CEY 79 
A1CEY H31 H31 H  0 1 N N N N N N -7.084  8.805  3.990  3.414  4.504  0.609  H31 A1CEY 80 
A1CEY H32 H32 H  0 1 N N N N N N -13.410 0.282  -0.666 6.445  -3.964 -0.724 H32 A1CEY 81 
# 
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 
A1CEY F4  C2  SING N N 1  
A1CEY O25 C24 DOUB N N 2  
A1CEY F1  C2  SING N N 3  
A1CEY C2  F3  SING N N 4  
A1CEY C2  C5  SING N N 5  
A1CEY C49 C5  DOUB Y N 6  
A1CEY C49 C47 SING Y N 7  
A1CEY CL4 C47 SING N N 8  
A1CEY C22 C23 SING N N 9  
A1CEY C22 N21 SING N N 10 
A1CEY C5  C6  SING Y N 11 
A1CEY C23 C18 SING N N 12 
A1CEY C24 N21 SING N N 13 
A1CEY C24 C26 SING N N 14 
A1CEY C47 C8  DOUB Y N 15 
A1CEY O32 C31 SING N N 16 
A1CEY N21 C20 SING N N 17 
A1CEY C26 C31 DOUB Y N 18 
A1CEY C26 N27 SING Y N 19 
A1CEY C31 C30 SING Y N 20 
A1CEY O11 C10 DOUB N N 21 
A1CEY O35 C34 DOUB N N 22 
A1CEY C6  C7  DOUB Y N 23 
A1CEY N27 C28 DOUB Y N 24 
A1CEY C16 C15 SING N N 25 
A1CEY C8  C7  SING Y N 26 
A1CEY C8  N9  SING N N 27 
A1CEY C18 C33 SING N N 28 
A1CEY C18 C17 SING N N 29 
A1CEY C18 C19 SING N N 30 
A1CEY C34 C33 SING N N 31 
A1CEY C34 N36 SING N N 32 
A1CEY C30 C29 DOUB Y N 33 
A1CEY C33 C14 DOUB N N 34 
A1CEY N37 N36 SING Y N 35 
A1CEY N37 C38 DOUB Y N 36 
A1CEY N36 C40 SING Y N 37 
A1CEY C10 N9  SING N N 38 
A1CEY C10 C12 SING N N 39 
A1CEY C20 C19 SING N N 40 
A1CEY C45 C46 SING N N 41 
A1CEY C45 O44 SING N N 42 
A1CEY C28 C29 SING Y N 43 
A1CEY C17 C15 SING N N 44 
A1CEY C46 N41 SING N N 45 
A1CEY C14 C15 SING N N 46 
A1CEY C14 N13 SING N N 47 
A1CEY C38 N41 SING N N 48 
A1CEY C38 N39 SING Y N 49 
A1CEY C40 N13 SING N N 50 
A1CEY C40 N39 DOUB Y N 51 
A1CEY N41 C42 SING N N 52 
A1CEY N13 C12 SING N N 53 
A1CEY O44 C43 SING N N 54 
A1CEY C43 C42 SING N N 55 
A1CEY C6  H1  SING N N 56 
A1CEY C7  H2  SING N N 57 
A1CEY C12 H3  SING N N 58 
A1CEY C12 H4  SING N N 59 
A1CEY C15 H5  SING N N 60 
A1CEY C16 H6  SING N N 61 
A1CEY C16 H7  SING N N 62 
A1CEY C16 H8  SING N N 63 
A1CEY C17 H9  SING N N 64 
A1CEY C17 H10 SING N N 65 
A1CEY C19 H11 SING N N 66 
A1CEY C19 H12 SING N N 67 
A1CEY C23 H13 SING N N 68 
A1CEY C23 H14 SING N N 69 
A1CEY C30 H15 SING N N 70 
A1CEY N9  H16 SING N N 71 
A1CEY C20 H17 SING N N 72 
A1CEY C20 H18 SING N N 73 
A1CEY C22 H19 SING N N 74 
A1CEY C22 H20 SING N N 75 
A1CEY C28 H21 SING N N 76 
A1CEY C29 H22 SING N N 77 
A1CEY O32 H23 SING N N 78 
A1CEY C42 H24 SING N N 79 
A1CEY C42 H25 SING N N 80 
A1CEY C43 H26 SING N N 81 
A1CEY C43 H27 SING N N 82 
A1CEY C45 H28 SING N N 83 
A1CEY C45 H29 SING N N 84 
A1CEY C46 H30 SING N N 85 
A1CEY C46 H31 SING N N 86 
A1CEY C49 H32 SING N N 87 
# 
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 
A1CEY SMILES           ACDLabs              14.52   "FC(F)(F)c1ccc(NC(=O)CN2C=3C(C)CC4(CCN(CC4)C(=O)c4ncccc4O)C=3C(=O)n3nc(nc32)N2CCOCC2)c(Cl)c1"                                                                                                                                                        
A1CEY InChI            InChI                1.06    "InChI=1S/C32H32ClF3N8O5/c1-18-16-31(6-9-41(10-7-31)28(48)25-22(45)3-2-8-37-25)24-26(18)43(17-23(46)38-21-5-4-19(15-20(21)33)32(34,35)36)30-39-29(40-44(30)27(24)47)42-11-13-49-14-12-42/h2-5,8,15,18,45H,6-7,9-14,16-17H2,1H3,(H,38,46)/t18-/m0/s1" 
A1CEY InChIKey         InChI                1.06    GBTLXTBQPSCGMD-SFHVURJKSA-N                                                                                                                                                                                                                          
A1CEY SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7"                                                                                                                                                         
A1CEY SMILES           CACTVS               3.385   "C[CH]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7"                                                                                                                                                          
A1CEY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F"                                                                                                                                                       
A1CEY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F"                                                                                                                                                           
# 
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 
A1CEY "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5S,9R)-1'-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide"                       
A1CEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[(6~{S})-6-methyl-11-morpholin-4-yl-2-oxidanylidene-1'-(3-oxidanylpyridin-2-yl)carbonyl-spiro[1,8,10,12-tetrazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-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 
A1CEY "Create component" 2025-06-03 RCSB 
A1CEY "Initial release"  2025-09-10 RCSB 
# 
