data_A1CEV
# 
_chem_comp.id                                    A1CEV 
_chem_comp.name                                  "2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H30 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                        727.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEV 
_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        9OW9 
_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 
A1CEV C2  C1  C  0 1 N N N N N N 18.119 -8.930  -31.289 -0.727  2.027  -0.082 C2  A1CEV 1  
A1CEV C3  C2  C  0 1 N N N N N N 16.728 -8.738  -31.071 -0.763  0.780  0.572  C3  A1CEV 2  
A1CEV C4  C3  C  0 1 N N N N N N 16.311 -7.607  -30.426 0.336   0.336  1.230  C4  A1CEV 3  
A1CEV C6  C4  C  0 1 N N N N N N 16.736 -5.446  -29.328 2.654   0.613  1.965  C6  A1CEV 4  
A1CEV C7  C5  C  0 1 N N N N N N 16.601 -4.329  -30.329 3.513   -0.192 1.024  C7  A1CEV 5  
A1CEV C11 C6  C  0 1 Y N N N N N 16.082 0.191   -31.285 6.205   -2.117 -1.579 C11 A1CEV 6  
A1CEV C12 C7  C  0 1 Y N N N N N 15.498 0.084   -32.536 6.899   -3.193 -1.057 C12 A1CEV 7  
A1CEV C17 C8  C  0 1 Y N N N N N 15.012 -1.153  -32.973 6.853   -3.457 0.299  C17 A1CEV 8  
A1CEV C18 C9  C  0 1 Y N N N N N 15.106 -2.281  -32.167 6.113   -2.645 1.138  C18 A1CEV 9  
A1CEV O20 O1  O  0 1 N N N N N N 17.158 -4.410  -31.398 3.168   -0.349 -0.128 O20 A1CEV 10 
A1CEV C21 C10 C  0 1 N N N N N N 14.805 -7.660  -30.345 0.002   -1.011 1.828  C21 A1CEV 11 
A1CEV C23 C11 C  0 1 N N N N N N 15.485 -9.536  -31.389 -1.838  -0.266 0.719  C23 A1CEV 12 
A1CEV C24 C12 C  0 1 N N N N N N 15.317 -10.617 -30.309 -2.539  -0.493 -0.619 C24 A1CEV 13 
A1CEV C27 C13 C  0 1 N N N N N N 13.711 -13.294 -32.199 -5.814  -1.230 0.468  C27 A1CEV 14 
A1CEV C31 C14 C  0 1 Y N N N N N 16.806 -15.684 -30.812 -9.905  -0.635 -0.902 C31 A1CEV 15 
A1CEV C32 C15 C  0 1 Y N N N N N 18.208 -15.753 -30.765 -11.068 0.126  -1.028 C32 A1CEV 16 
A1CEV C33 C16 C  0 1 Y N N N N N 18.826 -16.960 -30.484 -12.294 -0.459 -0.803 C33 A1CEV 17 
A1CEV C34 C17 C  0 1 Y N N N N N 18.064 -18.106 -30.248 -12.380 -1.798 -0.452 C34 A1CEV 18 
A1CEV C35 C18 C  0 1 Y N N N N N 16.679 -18.052 -30.292 -11.239 -2.562 -0.324 C35 A1CEV 19 
A1CEV C36 C19 C  0 1 Y N N N N N 16.041 -16.846 -30.572 -9.996  -1.990 -0.547 C36 A1CEV 20 
A1CEV C39 C20 C  0 1 N N N N N N 14.233 -11.007 -32.986 -3.893  -0.950 1.959  C39 A1CEV 21 
A1CEV C40 C21 C  0 1 N N N N N N 15.535 -10.226 -32.753 -2.848  0.157  1.783  C40 A1CEV 22 
A1CEV O1  O2  O  0 1 N N N N N N 18.541 -9.915  -31.860 -1.712  2.441  -0.667 O1  A1CEV 23 
A1CEV N5  N1  N  0 1 N N N N N N 17.206 -6.670  -29.990 1.468   1.094  1.253  N5  A1CEV 24 
A1CEV N8  N2  N  0 1 N N N N N N 15.851 -3.249  -30.026 4.664   -0.738 1.462  N8  A1CEV 25 
A1CEV C9  C22 C  0 1 Y N N N N N 15.698 -2.168  -30.904 5.415   -1.563 0.616  C9  A1CEV 26 
A1CEV C10 C23 C  0 1 Y N N N N N 16.174 -0.931  -30.485 5.463   -1.301 -0.747 C10 A1CEV 27 
A1CEV C13 C24 C  0 1 N N N N N N 15.391 1.320   -33.391 7.707   -4.080 -1.969 C13 A1CEV 28 
A1CEV F14 F1  F  0 1 N N N N N N 15.043 2.395   -32.573 9.012   -3.585 -2.066 F14 A1CEV 29 
A1CEV F15 F2  F  0 1 N N N N N N 16.613 1.587   -34.009 7.739   -5.378 -1.449 F15 A1CEV 30 
A1CEV F16 F3  F  0 1 N N N N N N 14.389 1.172   -34.350 7.120   -4.101 -3.239 F16 A1CEV 31 
A1CEV CL1 CL1 CL 0 0 N N N N N N 14.495 -3.811  -32.727 6.056   -2.977 2.841  CL1 A1CEV 32 
A1CEV O22 O3  O  0 1 N N N N N N 14.412 -8.578  -31.375 -1.171  -1.471 1.130  O22 A1CEV 33 
A1CEV C25 C25 C  0 1 N N N N N N 14.028 -11.427 -30.519 -3.582  -1.606 -0.464 C25 A1CEV 34 
A1CEV N26 N3  N  0 1 N N N N N N 13.985 -11.986 -31.898 -4.478  -1.260 0.648  N26 A1CEV 35 
A1CEV C28 C26 C  0 1 N N N N N N 13.438 -14.382 -31.185 -6.399  -1.550 -0.883 C28 A1CEV 36 
A1CEV C29 C27 C  0 1 Y N N N N N 14.710 -15.166 -30.975 -7.901  -1.445 -0.817 C29 A1CEV 37 
A1CEV N30 N4  N  0 1 Y N N N N N 15.918 -14.683 -31.054 -8.581  -0.364 -1.057 N30 A1CEV 38 
A1CEV O37 O4  O  0 1 Y N N N N N 14.748 -16.476 -30.686 -8.728  -2.455 -0.504 O37 A1CEV 39 
A1CEV O38 O5  O  0 1 N N N N N N 13.695 -13.666 -33.356 -6.544  -0.943 1.393  O38 A1CEV 40 
A1CEV N41 N5  N  0 1 Y N N N N N 18.988 -7.993  -30.853 0.400   2.761  -0.052 N41 A1CEV 41 
A1CEV C42 C28 C  0 1 Y N N N N N 18.553 -6.876  -30.201 1.500   2.309  0.609  C42 A1CEV 42 
A1CEV N43 N6  N  0 1 Y N N N N N 19.605 -6.161  -29.900 2.446   3.217  0.477  N43 A1CEV 43 
A1CEV C44 C29 C  0 1 Y N N N N N 20.722 -6.764  -30.315 1.990   4.242  -0.249 C44 A1CEV 44 
A1CEV N45 N7  N  0 1 N N N N N N 22.013 -6.241  -30.155 2.719   5.380  -0.586 N45 A1CEV 45 
A1CEV C46 C30 C  0 1 N N N N N N 22.227 -5.435  -28.937 1.910   6.305  -1.392 C46 A1CEV 46 
A1CEV C47 C31 C  0 1 N N N N N N 23.547 -4.670  -29.081 2.766   7.510  -1.790 C47 A1CEV 47 
A1CEV O48 O6  O  0 1 N N N N N N 24.606 -5.601  -29.341 3.285   8.131  -0.610 O48 A1CEV 48 
A1CEV C49 C32 C  0 1 N N N N N N 24.450 -6.388  -30.526 4.079   7.258  0.198  C49 A1CEV 49 
A1CEV C50 C33 C  0 1 N N N N N N 23.131 -7.172  -30.449 3.236   6.050  0.616  C50 A1CEV 50 
A1CEV N51 N8  N  0 1 Y N N N N N 20.385 -7.892  -30.908 0.744   4.008  -0.593 N51 A1CEV 51 
A1CEV H1  H1  H  0 1 N N N N N N 17.459 -5.153  -28.552 2.346   -0.014 2.802  H1  A1CEV 52 
A1CEV H2  H2  H  0 1 N N N N N N 15.757 -5.637  -28.864 3.224   1.463  2.339  H2  A1CEV 53 
A1CEV H3  H3  H  0 1 N N N N N N 16.461 1.141   -30.939 6.246   -1.911 -2.638 H3  A1CEV 54 
A1CEV H4  H4  H  0 1 N N N N N N 14.558 -1.232  -33.950 7.397   -4.298 0.704  H4  A1CEV 55 
A1CEV H5  H5  H  0 1 N N N N N N 14.372 -6.665  -30.527 0.827   -1.706 1.675  H5  A1CEV 56 
A1CEV H6  H6  H  0 1 N N N N N N 14.483 -8.024  -29.358 -0.210  -0.908 2.892  H6  A1CEV 57 
A1CEV H7  H7  H  0 1 N N N N N N 16.179 -11.300 -30.349 -3.033  0.427  -0.932 H7  A1CEV 58 
A1CEV H8  H8  H  0 1 N N N N N N 15.278 -10.133 -29.322 -1.805  -0.785 -1.370 H8  A1CEV 59 
A1CEV H9  H9  H  0 1 N N N N N N 18.801 -14.869 -30.947 -11.007 1.169  -1.300 H9  A1CEV 60 
A1CEV H10 H10 H  0 1 N N N N N N 19.904 -17.015 -30.447 -13.195 0.129  -0.900 H10 A1CEV 61 
A1CEV H11 H11 H  0 1 N N N N N N 18.557 -19.042 -30.029 -13.347 -2.246 -0.277 H11 A1CEV 62 
A1CEV H12 H12 H  0 1 N N N N N N 16.096 -18.943 -30.110 -11.313 -3.604 -0.050 H12 A1CEV 63 
A1CEV H13 H13 H  0 1 N N N N N N 13.393 -10.298 -33.027 -3.417  -1.842 2.367  H13 A1CEV 64 
A1CEV H14 H14 H  0 1 N N N N N N 14.305 -11.546 -33.942 -4.676  -0.609 2.637  H14 A1CEV 65 
A1CEV H15 H15 H  0 1 N N N N N N 16.388 -10.920 -32.781 -2.332  0.324  2.728  H15 A1CEV 66 
A1CEV H16 H16 H  0 1 N N N N N N 15.653 -9.469  -33.542 -3.342  1.077  1.471  H16 A1CEV 67 
A1CEV H17 H17 H  0 1 N N N N N N 15.387 -3.219  -29.141 4.973   -0.560 2.365  H17 A1CEV 68 
A1CEV H18 H18 H  0 1 N N N N N N 16.628 -0.845  -29.509 4.925   -0.458 -1.155 H18 A1CEV 69 
A1CEV H19 H19 H  0 1 N N N N N N 13.159 -10.771 -30.367 -4.159  -1.697 -1.384 H19 A1CEV 70 
A1CEV H20 H20 H  0 1 N N N N N N 13.996 -12.252 -29.792 -3.080  -2.550 -0.251 H20 A1CEV 71 
A1CEV H21 H21 H  0 1 N N N N N N 13.118 -13.932 -30.234 -6.018  -0.845 -1.622 H21 A1CEV 72 
A1CEV H22 H22 H  0 1 N N N N N N 12.648 -15.049 -31.559 -6.119  -2.564 -1.170 H22 A1CEV 73 
A1CEV H23 H23 H  0 1 N N N N N N 21.398 -4.723  -28.814 1.559   5.796  -2.289 H23 A1CEV 74 
A1CEV H24 H24 H  0 1 N N N N N N 22.276 -6.096  -28.059 1.054   6.643  -0.807 H24 A1CEV 75 
A1CEV H25 H25 H  0 1 N N N N N N 23.758 -4.123  -28.150 3.592   7.178  -2.419 H25 A1CEV 76 
A1CEV H26 H26 H  0 1 N N N N N N 23.470 -3.958  -29.916 2.155   8.226  -2.339 H26 A1CEV 77 
A1CEV H27 H27 H  0 1 N N N N N N 25.291 -7.092  -30.612 4.943   6.918  -0.374 H27 A1CEV 78 
A1CEV H28 H28 H  0 1 N N N N N N 24.433 -5.728  -31.405 4.417   7.791  1.086  H28 A1CEV 79 
A1CEV H29 H29 H  0 1 N N N N N N 22.947 -7.673  -31.411 2.402   6.385  1.233  H29 A1CEV 80 
A1CEV H30 H30 H  0 1 N N N N N N 23.199 -7.925  -29.650 3.853   5.354  1.184  H30 A1CEV 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 
A1CEV F16 C13 SING N N 1  
A1CEV F15 C13 SING N N 2  
A1CEV C13 F14 SING N N 3  
A1CEV C13 C12 SING N N 4  
A1CEV O38 C27 DOUB N N 5  
A1CEV C39 C40 SING N N 6  
A1CEV C39 N26 SING N N 7  
A1CEV C17 C12 DOUB Y N 8  
A1CEV C17 C18 SING Y N 9  
A1CEV C40 C23 SING N N 10 
A1CEV CL1 C18 SING N N 11 
A1CEV C12 C11 SING Y N 12 
A1CEV C27 N26 SING N N 13 
A1CEV C27 C28 SING N N 14 
A1CEV C18 C9  DOUB Y N 15 
A1CEV N26 C25 SING N N 16 
A1CEV O1  C2  DOUB N N 17 
A1CEV O20 C7  DOUB N N 18 
A1CEV C23 O22 SING N N 19 
A1CEV C23 C3  SING N N 20 
A1CEV C23 C24 SING N N 21 
A1CEV O22 C21 SING N N 22 
A1CEV C2  C3  SING N N 23 
A1CEV C2  N41 SING N N 24 
A1CEV C11 C10 DOUB Y N 25 
A1CEV C28 C29 SING N N 26 
A1CEV C3  C4  DOUB N N 27 
A1CEV N30 C29 DOUB Y N 28 
A1CEV N30 C31 SING Y N 29 
A1CEV C29 O37 SING Y N 30 
A1CEV N51 N41 SING Y N 31 
A1CEV N51 C44 DOUB Y N 32 
A1CEV C9  C10 SING Y N 33 
A1CEV C9  N8  SING N N 34 
A1CEV N41 C42 SING Y N 35 
A1CEV C31 C32 DOUB Y N 36 
A1CEV C31 C36 SING Y N 37 
A1CEV C32 C33 SING Y N 38 
A1CEV O37 C36 SING Y N 39 
A1CEV C36 C35 DOUB Y N 40 
A1CEV C49 C50 SING N N 41 
A1CEV C49 O48 SING N N 42 
A1CEV C25 C24 SING N N 43 
A1CEV C33 C34 DOUB Y N 44 
A1CEV C50 N45 SING N N 45 
A1CEV C4  C21 SING N N 46 
A1CEV C4  N5  SING N N 47 
A1CEV C7  N8  SING N N 48 
A1CEV C7  C6  SING N N 49 
A1CEV C44 N45 SING N N 50 
A1CEV C44 N43 SING Y N 51 
A1CEV C35 C34 SING Y N 52 
A1CEV C42 N5  SING N N 53 
A1CEV C42 N43 DOUB Y N 54 
A1CEV N45 C46 SING N N 55 
A1CEV N5  C6  SING N N 56 
A1CEV O48 C47 SING N N 57 
A1CEV C47 C46 SING N N 58 
A1CEV C6  H1  SING N N 59 
A1CEV C6  H2  SING N N 60 
A1CEV C11 H3  SING N N 61 
A1CEV C17 H4  SING N N 62 
A1CEV C21 H5  SING N N 63 
A1CEV C21 H6  SING N N 64 
A1CEV C24 H7  SING N N 65 
A1CEV C24 H8  SING N N 66 
A1CEV C32 H9  SING N N 67 
A1CEV C33 H10 SING N N 68 
A1CEV C34 H11 SING N N 69 
A1CEV C35 H12 SING N N 70 
A1CEV C39 H13 SING N N 71 
A1CEV C39 H14 SING N N 72 
A1CEV C40 H15 SING N N 73 
A1CEV C40 H16 SING N N 74 
A1CEV N8  H17 SING N N 75 
A1CEV C10 H18 SING N N 76 
A1CEV C25 H19 SING N N 77 
A1CEV C25 H20 SING N N 78 
A1CEV C28 H21 SING N N 79 
A1CEV C28 H22 SING N N 80 
A1CEV C46 H23 SING N N 81 
A1CEV C46 H24 SING N N 82 
A1CEV C47 H25 SING N N 83 
A1CEV C47 H26 SING N N 84 
A1CEV C49 H27 SING N N 85 
A1CEV C49 H28 SING N N 86 
A1CEV C50 H29 SING N N 87 
A1CEV C50 H30 SING N N 88 
# 
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 
A1CEV SMILES           ACDLabs              14.52   "FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2COC23CCN(CC2)C(=O)Cc2nc3ccccc3o2)N2CCOCC2)c(Cl)c1"                                                                                                                                       
A1CEV InChI            InChI                1.06    "InChI=1S/C33H30ClF3N8O6/c34-20-15-19(33(35,36)37)5-6-21(20)38-25(46)17-44-23-18-50-32(28(23)29(48)45-31(44)40-30(41-45)43-11-13-49-14-12-43)7-9-42(10-8-32)27(47)16-26-39-22-3-1-2-4-24(22)51-26/h1-6,15H,7-14,16-18H2,(H,38,46)" 
A1CEV InChIKey         InChI                1.06    XWNDKRKKZLNIAE-UHFFFAOYSA-N                                                                                                                                                                                                        
A1CEV SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1"                                                                                                                                   
A1CEV SMILES           CACTVS               3.385   "FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1"                                                                                                                                   
A1CEV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)C(F)(F)F"                                                                                                                                   
A1CEV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)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 
A1CEV "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide"                            
A1CEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[1'-[2-(1,3-benzoxazol-2-yl)ethanoyl]-11-morpholin-4-yl-2-oxidanylidene-spiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]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 
A1CEV "Create component" 2025-06-03 RCSB 
A1CEV "Initial release"  2025-09-10 RCSB 
# 
