data_A1CEX
# 
_chem_comp.id                                    A1CEX 
_chem_comp.name                                  "N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-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                               "C31 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                        703.068 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEX 
_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        9OWB 
_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 
A1CEX C2  C1  C  0 1 N N N N N N -16.263 -28.721 -66.531 -7.778 -2.313 -2.150 C2  A1CEX 1  
A1CEX C5  C2  C  0 1 Y N N N N N -15.120 -28.508 -65.560 -6.759 -1.877 -1.128 C5  A1CEX 2  
A1CEX C6  C3  C  0 1 Y N N N N N -15.336 -27.878 -64.343 -5.857 -0.876 -1.438 C6  A1CEX 3  
A1CEX C7  C4  C  0 1 Y N N N N N -14.268 -27.709 -63.474 -4.922 -0.474 -0.505 C7  A1CEX 4  
A1CEX C8  C5  C  0 1 Y N N N N N -12.978 -28.141 -63.802 -4.888 -1.075 0.746  C8  A1CEX 5  
A1CEX C12 C6  C  0 1 N N N N N N -9.857  -26.985 -62.063 -1.734 0.265  2.304  C12 A1CEX 6  
A1CEX N13 N1  N  0 1 N N N N N N -8.558  -26.580 -62.631 -0.480 0.608  1.628  N13 A1CEX 7  
A1CEX C16 C7  C  0 1 Y N N N N N -8.402  -23.103 -62.807 -0.458 3.935  0.461  C16 A1CEX 8  
A1CEX C19 C8  C  0 1 N N N N N N -6.183  -25.638 -63.688 1.832  1.281  0.355  C19 A1CEX 9  
A1CEX O20 O1  O  0 1 N N N N N N -5.177  -25.132 -64.171 2.869  1.574  -0.215 O20 A1CEX 10 
A1CEX C21 C9  C  0 1 N N N N N N -6.382  -27.052 -63.529 1.662  -0.017 0.893  C21 A1CEX 11 
A1CEX C23 C10 C  0 1 N N N N N N -7.904  -28.970 -62.874 0.280  -1.692 2.119  C23 A1CEX 12 
A1CEX C24 C11 C  0 1 N N N N N N -7.005  -29.760 -63.792 1.286  -2.689 1.540  C24 A1CEX 13 
A1CEX O25 O2  O  0 1 N N N N N N -5.691  -29.344 -63.413 2.594  -2.112 1.629  O25 A1CEX 14 
A1CEX C27 C12 C  0 1 N N N N N N -4.054  -27.729 -63.003 4.114  -0.330 1.042  C27 A1CEX 15 
A1CEX C30 C13 C  0 1 N N N N N N -3.770  -29.139 -65.553 3.917  -2.562 -0.867 C30 A1CEX 16 
A1CEX C31 C14 C  0 1 N N N N N N -4.872  -28.082 -65.366 2.796  -1.530 -0.710 C31 A1CEX 17 
A1CEX C32 C15 C  0 1 N N N N N N -1.413  -28.478 -65.232 6.260  -1.959 -1.239 C32 A1CEX 18 
A1CEX C34 C16 C  0 1 Y N N N N N -0.271  -28.078 -64.394 7.570  -1.506 -0.726 C34 A1CEX 19 
A1CEX C36 C17 C  0 1 Y N N N N N 1.007   -26.369 -63.501 8.863  -0.832 1.063  C36 A1CEX 20 
A1CEX C37 C18 C  0 1 Y N N N N N 1.877   -27.268 -62.899 9.976  -0.667 0.252  C37 A1CEX 21 
A1CEX C38 C19 C  0 1 Y N N N N N 1.655   -28.622 -63.065 9.874  -0.927 -1.103 C38 A1CEX 22 
A1CEX C39 C20 C  0 1 Y N N N N N 0.564   -29.040 -63.830 8.647  -1.356 -1.606 C39 A1CEX 23 
A1CEX F1  F1  F  0 1 N N N N N N -15.980 -29.725 -67.450 -8.100 -1.233 -2.978 F1  A1CEX 24 
A1CEX F3  F2  F  0 1 N N N N N N -17.422 -29.066 -65.876 -7.248 -3.352 -2.923 F3  A1CEX 25 
A1CEX F4  F3  F  0 1 N N N N N N -16.489 -27.566 -67.235 -8.931 -2.760 -1.496 F4  A1CEX 26 
A1CEX N9  N2  N  0 1 N N N N N N -11.953 -27.909 -62.877 -3.942 -0.669 1.694  N9  A1CEX 27 
A1CEX C10 C21 C  0 1 N N N N N N -10.851 -27.193 -63.175 -2.713 -0.284 1.298  C10 A1CEX 28 
A1CEX O11 O3  O  0 1 N N N N N N -10.637 -26.740 -64.292 -2.394 -0.379 0.131  O11 A1CEX 29 
A1CEX C14 C22 C  0 1 Y N N N N N -8.325  -25.249 -62.765 -0.308 1.870  1.112  C14 A1CEX 30 
A1CEX N15 N3  N  0 1 Y N N N N N -9.071  -24.215 -62.477 -1.082 2.936  1.091  N15 A1CEX 31 
A1CEX N17 N4  N  0 1 Y N N N N N -7.240  -23.411 -63.333 0.727  3.526  0.069  N17 A1CEX 32 
A1CEX N18 N5  N  0 1 Y N N N N N -7.161  -24.802 -63.317 0.853  2.192  0.478  N18 A1CEX 33 
A1CEX C22 C23 C  0 1 N N N N N N -7.581  -27.488 -63.005 0.511  -0.328 1.521  C22 A1CEX 34 
A1CEX C26 C24 C  0 1 N N N N N N -5.286  -28.045 -63.886 2.780  -1.015 0.732  C26 A1CEX 35 
A1CEX C28 C25 C  0 1 N N N N N N -2.909  -28.721 -63.249 5.250  -1.349 0.906  C28 A1CEX 36 
A1CEX N29 N6  N  0 1 N N N N N N -2.628  -28.762 -64.703 5.182  -1.957 -0.430 N29 A1CEX 37 
A1CEX O33 O4  O  0 1 N N N N N N -1.224  -28.521 -66.436 6.155  -2.334 -2.390 O33 A1CEX 38 
A1CEX N35 N7  N  0 1 Y N N N N N -0.014  -26.785 -64.221 7.716  -1.238 0.567  N35 A1CEX 39 
A1CEX O40 O5  O  0 1 N N N N N N 0.302   -30.355 -64.026 8.500  -1.624 -2.928 O40 A1CEX 40 
A1CEX N41 N8  N  0 1 N N N N N N -8.914  -21.833 -62.660 -0.980 5.210  0.254  N41 A1CEX 41 
A1CEX C42 C26 C  0 1 N N N N N N -9.816  -21.635 -61.513 -0.025 6.059  -0.472 C42 A1CEX 42 
A1CEX C43 C27 C  0 1 N N N N N N -10.597 -20.342 -61.739 -0.614 7.464  -0.626 C43 A1CEX 43 
A1CEX O44 O6  O  0 1 N N N N N N -9.678  -19.278 -62.003 -1.877 7.376  -1.292 O44 A1CEX 44 
A1CEX C45 C28 C  0 1 N N N N N N -8.852  -19.453 -63.152 -2.831 6.557  -0.612 C45 A1CEX 45 
A1CEX C46 C29 C  0 1 N N N N N N -8.013  -20.719 -62.999 -2.265 5.143  -0.458 C46 A1CEX 46 
A1CEX C47 C30 C  0 1 Y N N N N N -12.778 -28.780 -65.025 -5.796 -2.081 1.055  C47 A1CEX 47 
A1CEX CL4 CL1 CL 0 0 N N N N N N -11.236 -29.396 -65.520 -5.758 -2.836 2.618  CL4 A1CEX 48 
A1CEX C49 C31 C  0 1 Y N N N N N -13.838 -28.949 -65.879 -6.732 -2.475 0.118  C49 A1CEX 49 
A1CEX H1  H1  H  0 1 N N N N N N -16.321 -27.524 -64.076 -5.883 -0.409 -2.412 H1  A1CEX 50 
A1CEX H2  H2  H  0 1 N N N N N N -14.436 -27.232 -62.520 -4.217 0.308  -0.748 H2  A1CEX 51 
A1CEX H3  H3  H  0 1 N N N N N N -10.223 -26.198 -61.387 -1.540 -0.486 3.069  H3  A1CEX 52 
A1CEX H4  H4  H  0 1 N N N N N N -9.735  -27.923 -61.501 -2.152 1.158  2.768  H4  A1CEX 53 
A1CEX H5  H5  H  0 1 N N N N N N -8.955  -29.143 -63.151 -0.732 -2.023 1.887  H5  A1CEX 54 
A1CEX H6  H6  H  0 1 N N N N N N -7.741  -29.291 -61.835 0.405  -1.640 3.201  H6  A1CEX 55 
A1CEX H7  H7  H  0 1 N N N N N N -7.206  -29.515 -64.845 1.253  -3.615 2.113  H7  A1CEX 56 
A1CEX H8  H8  H  0 1 N N N N N N -7.136  -30.841 -63.635 1.045  -2.893 0.497  H8  A1CEX 57 
A1CEX H9  H9  H  0 1 N N N N N N -3.701  -26.713 -63.234 4.275  0.489  0.341  H9  A1CEX 58 
A1CEX H10 H10 H  0 1 N N N N N N -4.351  -27.782 -61.945 4.095  0.060  2.060  H10 A1CEX 59 
A1CEX H11 H11 H  0 1 N N N N N N -4.147  -30.128 -65.254 3.698  -3.435 -0.252 H11 A1CEX 60 
A1CEX H12 H12 H  0 1 N N N N N N -3.457  -29.169 -66.607 3.996  -2.859 -1.912 H12 A1CEX 61 
A1CEX H13 H13 H  0 1 N N N N N N -4.491  -27.095 -65.667 2.970  -0.697 -1.391 H13 A1CEX 62 
A1CEX H14 H14 H  0 1 N N N N N N -5.742  -28.343 -65.986 1.838  -1.995 -0.940 H14 A1CEX 63 
A1CEX H15 H15 H  0 1 N N N N N N 1.171   -25.309 -63.376 8.942  -0.629 2.121  H15 A1CEX 64 
A1CEX H16 H16 H  0 1 N N N N N N 2.712   -26.916 -62.312 10.913 -0.337 0.674  H16 A1CEX 65 
A1CEX H17 H17 H  0 1 N N N N N N 2.315   -29.346 -62.610 10.726 -0.805 -1.755 H17 A1CEX 66 
A1CEX H18 H18 H  0 1 N N N N N N -12.042 -28.290 -61.957 -4.171 -0.665 2.637  H18 A1CEX 67 
A1CEX H19 H19 H  0 1 N N N N N N -3.203  -29.722 -62.899 6.209  -0.847 1.031  H19 A1CEX 68 
A1CEX H20 H20 H  0 1 N N N N N N -2.010  -28.393 -62.706 5.140  -2.122 1.667  H20 A1CEX 69 
A1CEX H21 H21 H  0 1 N N N N N N 0.958   -30.879 -63.581 8.223  -0.862 -3.455 H21 A1CEX 70 
A1CEX H22 H22 H  0 1 N N N N N N -10.513 -22.483 -61.436 0.909  6.115  0.085  H22 A1CEX 71 
A1CEX H23 H23 H  0 1 N N N N N N -9.229  -21.558 -60.586 0.164  5.634  -1.458 H23 A1CEX 72 
A1CEX H24 H24 H  0 1 N N N N N N -11.185 -20.106 -60.840 -0.753 7.910  0.359  H24 A1CEX 73 
A1CEX H25 H25 H  0 1 N N N N N N -11.273 -20.466 -62.598 0.066  8.082  -1.213 H25 A1CEX 74 
A1CEX H26 H26 H  0 1 N N N N N N -8.186  -18.584 -63.258 -3.034 6.977  0.373  H26 A1CEX 75 
A1CEX H27 H27 H  0 1 N N N N N N -9.485  -19.541 -64.047 -3.755 6.518  -1.189 H27 A1CEX 76 
A1CEX H28 H28 H  0 1 N N N N N N -7.492  -20.936 -63.943 -2.112 4.703  -1.444 H28 A1CEX 77 
A1CEX H29 H29 H  0 1 N N N N N N -7.274  -20.581 -62.196 -2.965 4.530  0.110  H29 A1CEX 78 
A1CEX H30 H30 H  0 1 N N N N N N -13.674 -29.439 -66.827 -7.441 -3.253 0.358  H30 A1CEX 79 
# 
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 
A1CEX F1  C2  SING N N 1  
A1CEX F4  C2  SING N N 2  
A1CEX C2  F3  SING N N 3  
A1CEX C2  C5  SING N N 4  
A1CEX O33 C32 DOUB N N 5  
A1CEX C49 C5  DOUB Y N 6  
A1CEX C49 C47 SING Y N 7  
A1CEX C5  C6  SING Y N 8  
A1CEX C30 C31 SING N N 9  
A1CEX C30 N29 SING N N 10 
A1CEX CL4 C47 SING N N 11 
A1CEX C31 C26 SING N N 12 
A1CEX C32 N29 SING N N 13 
A1CEX C32 C34 SING N N 14 
A1CEX C47 C8  DOUB Y N 15 
A1CEX N29 C28 SING N N 16 
A1CEX C34 N35 DOUB Y N 17 
A1CEX C34 C39 SING Y N 18 
A1CEX C6  C7  DOUB Y N 19 
A1CEX O11 C10 DOUB N N 20 
A1CEX N35 C36 SING Y N 21 
A1CEX O20 C19 DOUB N N 22 
A1CEX O40 C39 SING N N 23 
A1CEX C26 C21 SING N N 24 
A1CEX C26 O25 SING N N 25 
A1CEX C26 C27 SING N N 26 
A1CEX C39 C38 DOUB Y N 27 
A1CEX C8  C7  SING Y N 28 
A1CEX C8  N9  SING N N 29 
A1CEX C24 O25 SING N N 30 
A1CEX C24 C23 SING N N 31 
A1CEX C19 C21 SING N N 32 
A1CEX C19 N18 SING N N 33 
A1CEX C21 C22 DOUB N N 34 
A1CEX C36 C37 DOUB Y N 35 
A1CEX N17 N18 SING Y N 36 
A1CEX N17 C16 DOUB Y N 37 
A1CEX N18 C14 SING Y N 38 
A1CEX C28 C27 SING N N 39 
A1CEX C10 N9  SING N N 40 
A1CEX C10 C12 SING N N 41 
A1CEX C45 C46 SING N N 42 
A1CEX C45 O44 SING N N 43 
A1CEX C38 C37 SING Y N 44 
A1CEX C22 C23 SING N N 45 
A1CEX C22 N13 SING N N 46 
A1CEX C46 N41 SING N N 47 
A1CEX C16 N41 SING N N 48 
A1CEX C16 N15 SING Y N 49 
A1CEX C14 N13 SING N N 50 
A1CEX C14 N15 DOUB Y N 51 
A1CEX N41 C42 SING N N 52 
A1CEX N13 C12 SING N N 53 
A1CEX O44 C43 SING N N 54 
A1CEX C43 C42 SING N N 55 
A1CEX C6  H1  SING N N 56 
A1CEX C7  H2  SING N N 57 
A1CEX C12 H3  SING N N 58 
A1CEX C12 H4  SING N N 59 
A1CEX C23 H5  SING N N 60 
A1CEX C23 H6  SING N N 61 
A1CEX C24 H7  SING N N 62 
A1CEX C24 H8  SING N N 63 
A1CEX C27 H9  SING N N 64 
A1CEX C27 H10 SING N N 65 
A1CEX C30 H11 SING N N 66 
A1CEX C30 H12 SING N N 67 
A1CEX C31 H13 SING N N 68 
A1CEX C31 H14 SING N N 69 
A1CEX C36 H15 SING N N 70 
A1CEX C37 H16 SING N N 71 
A1CEX C38 H17 SING N N 72 
A1CEX N9  H18 SING N N 73 
A1CEX C28 H19 SING N N 74 
A1CEX C28 H20 SING N N 75 
A1CEX O40 H21 SING N N 76 
A1CEX C42 H22 SING N N 77 
A1CEX C42 H23 SING N N 78 
A1CEX C43 H24 SING N N 79 
A1CEX C43 H25 SING N N 80 
A1CEX C45 H26 SING N N 81 
A1CEX C45 H27 SING N N 82 
A1CEX C46 H28 SING N N 83 
A1CEX C46 H29 SING N N 84 
A1CEX C49 H30 SING N N 85 
# 
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 
A1CEX SMILES           ACDLabs              14.52   "FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2CCOC23CCN(CC2)C(=O)c2ncccc2O)N2CCOCC2)c(Cl)c1"                                                                                                                                        
A1CEX InChI            InChI                1.06    "InChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45)" 
A1CEX InChIKey         InChI                1.06    ILRDZYCETPCUMR-UHFFFAOYSA-N                                                                                                                                                                                                     
A1CEX SMILES_CANONICAL CACTVS               3.385   "Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7"                                                                                                                                          
A1CEX SMILES           CACTVS               3.385   "Oc1cccnc1C(=O)N2CCC3(CC2)OCCC4=C3C(=O)n5nc(nc5N4CC(=O)Nc6ccc(cc6Cl)C(F)(F)F)N7CCOCC7"                                                                                                                                          
A1CEX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O"                                                                                                                                    
A1CEX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)C(=O)N2CCC3(CC2)C4=C(CCO3)N(c5nc(nn5C4=O)N6CCOCC6)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 
A1CEX "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10'R)-1-(3-hydroxypyridine-2-carbonyl)-2'-(morpholin-4-yl)-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"                
A1CEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[5-morpholin-4-yl-8-oxidanylidene-1'-(3-oxidanylpyridin-2-yl)carbonyl-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 
A1CEX "Create component" 2025-06-03 RCSB 
A1CEX "Initial release"  2025-09-10 RCSB 
# 
