data_A1IEW
# 
_chem_comp.id                                    A1IEW 
_chem_comp.name                                  "8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H32 F3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-17 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        539.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEW 
_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        9FQH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IEW C1  C1  C 0 1 N N S N N N 18.375 27.588 34.895 -8.143  -0.291 1.216  C1  A1IEW 1  
A1IEW C2  C2  C 0 1 N N N N N N 16.879 27.805 35.080 -7.683  -1.510 2.021  C2  A1IEW 2  
A1IEW C3  C3  C 0 1 N N N N N N 16.482 27.786 36.555 -6.155  -1.502 2.116  C3  A1IEW 3  
A1IEW N6  N1  N 0 1 Y N N N N N 22.651 15.611 34.733 5.332   -0.067 2.500  N6  A1IEW 4  
A1IEW C7  C4  C 0 1 N N N N N N 19.477 23.210 36.415 -3.039  -0.985 -1.143 C7  A1IEW 5  
A1IEW C8  C5  C 0 1 N N N N N N 19.930 21.219 35.005 -0.648  -1.630 -0.928 C8  A1IEW 6  
A1IEW C9  C6  C 0 1 N N N N N N 17.950 21.366 36.059 -1.212  0.503  -0.762 C9  A1IEW 7  
A1IEW C10 C7  C 0 1 N N N N N N 16.991 22.002 36.906 -2.115  1.595  -0.752 C10 A1IEW 8  
A1IEW C11 C8  C 0 1 N N N N N N 17.328 23.189 37.449 -3.437  1.365  -0.942 C11 A1IEW 9  
A1IEW C12 C9  C 0 1 N N N N N N 15.690 21.350 37.144 -1.610  2.999  -0.538 C12 A1IEW 10 
A1IEW C13 C10 C 0 1 Y N N N N N 19.430 19.020 33.914 1.772   -1.409 -0.614 C13 A1IEW 11 
A1IEW C14 C11 C 0 1 Y N N N N N 18.406 18.349 33.260 2.004   -2.773 -0.736 C14 A1IEW 12 
A1IEW C15 C12 C 0 1 Y N N N N N 18.714 17.287 32.430 3.290   -3.266 -0.637 C15 A1IEW 13 
A1IEW C16 C13 C 0 1 Y N N N N N 20.033 16.911 32.241 4.347   -2.402 -0.416 C16 A1IEW 14 
A1IEW C19 C14 C 0 1 N N N N N N 22.525 17.193 32.692 5.276   -0.106 -0.054 C19 A1IEW 15 
A1IEW C20 C15 C 0 1 N N N N N N 23.399 18.314 32.060 5.521   0.879  -1.209 C20 A1IEW 16 
A1IEW C21 C16 C 0 1 N N N N N N 23.151 17.602 30.708 6.444   -0.188 -1.820 C21 A1IEW 17 
A1IEW C22 C17 C 0 1 N N N N N N 24.278 17.640 29.692 7.716   0.387  -2.445 C22 A1IEW 18 
A1IEW C24 C18 C 0 1 Y N N N N N 23.031 16.772 34.063 5.223   0.553  1.300  C24 A1IEW 19 
A1IEW C27 C19 C 0 1 N N N N N N 18.792 26.299 35.641 -7.491  -0.324 -0.168 C27 A1IEW 20 
A1IEW F2  F1  F 0 1 N N N N N N 14.987 21.217 36.032 -0.701  3.327  -1.550 F2  A1IEW 21 
A1IEW F   F2  F 0 1 N N N N N N 15.815 20.132 37.641 -2.686  3.892  -0.570 F   A1IEW 22 
A1IEW F1  F3  F 0 1 N N N N N N 14.944 22.033 37.985 -0.973  3.081  0.705  F1  A1IEW 23 
A1IEW C6  C20 C 0 1 N N N N N N 18.589 23.830 37.213 -3.900  0.047  -1.134 C6  A1IEW 24 
A1IEW C5  C21 C 0 1 N N N N N N 18.890 25.166 37.851 -5.372  -0.206 -1.332 C5  A1IEW 25 
A1IEW N   N2  N 0 1 N N N N N N 18.414 26.317 37.068 -6.030  -0.314 -0.023 N   A1IEW 26 
A1IEW C4  C22 C 0 1 N N N N N N 16.960 26.503 37.218 -5.561  -1.500 0.706  C4  A1IEW 27 
A1IEW C   C23 C 0 1 N N N N N N 18.765 27.532 33.420 -9.665  -0.323 1.065  C   A1IEW 28 
A1IEW N1  N3  N 0 1 N N N N N N 19.162 21.996 35.848 -1.692  -0.778 -0.960 N1  A1IEW 29 
A1IEW N3  N4  N 0 1 N N N N N N 17.906 20.215 35.394 0.091   0.438  -0.609 N3  A1IEW 30 
A1IEW N2  N5  N 0 1 N N N N N N 19.139 20.127 34.757 0.470   -0.907 -0.715 N2  A1IEW 31 
A1IEW O   O1  O 0 1 N N N N N N 21.049 21.460 34.602 -0.705  -2.839 -1.066 O   A1IEW 32 
A1IEW C18 C24 C 0 1 Y N N N N N 20.756 18.653 33.715 2.836   -0.545 -0.387 C18 A1IEW 33 
A1IEW C17 C25 C 0 1 Y N N N N N 21.065 17.591 32.881 4.121   -1.043 -0.294 C17 A1IEW 34 
A1IEW C23 C26 C 0 1 N N N N N N 22.926 16.289 31.501 6.646   -0.719 -0.388 C23 A1IEW 35 
A1IEW C26 C27 C 0 1 N N N N N N 21.716 14.588 34.272 5.528   -1.499 2.737  C26 A1IEW 36 
A1IEW C25 C28 C 0 1 Y N N N N N 23.313 15.609 35.907 5.228   0.907  3.436  C25 A1IEW 37 
A1IEW N5  N6  N 0 1 Y N N N N N 24.057 16.674 35.993 5.067   2.038  2.803  N5  A1IEW 38 
A1IEW N4  N7  N 0 1 Y N N N N N 23.884 17.417 34.828 5.064   1.827  1.535  N4  A1IEW 39 
A1IEW H1  H1  H 0 1 N N N N N N 18.905 28.434 35.358 -7.848  0.621  1.736  H1  A1IEW 40 
A1IEW H2  H2  H 0 1 N N N N N N 16.605 28.779 34.650 -8.111  -1.467 3.023  H2  A1IEW 41 
A1IEW H3  H3  H 0 1 N N N N N N 16.335 27.006 34.555 -8.012  -2.421 1.522  H3  A1IEW 42 
A1IEW H4  H4  H 0 1 N N N N N N 16.938 28.648 37.064 -5.828  -0.609 2.650  H4  A1IEW 43 
A1IEW H5  H5  H 0 1 N N N N N N 15.387 27.849 36.636 -5.819  -2.390 2.651  H5  A1IEW 44 
A1IEW H6  H6  H 0 1 N N N N N N 20.437 23.665 36.219 -3.409  -1.989 -1.293 H6  A1IEW 45 
A1IEW H7  H7  H 0 1 N N N N N N 16.614 23.681 38.093 -4.136  2.189  -0.936 H7  A1IEW 46 
A1IEW H8  H8  H 0 1 N N N N N N 17.379 18.653 33.398 1.178   -3.448 -0.908 H8  A1IEW 47 
A1IEW H9  H9  H 0 1 N N N N N N 17.923 16.749 31.928 3.471   -4.326 -0.731 H9  A1IEW 48 
A1IEW H10 H10 H 0 1 N N N N N N 20.264 16.081 31.590 5.352   -2.790 -0.338 H10 A1IEW 49 
A1IEW H11 H11 H 0 1 N N N N N N 24.448 18.327 32.392 4.631   1.080  -1.807 H11 A1IEW 50 
A1IEW H12 H12 H 0 1 N N N N N N 22.978 19.328 32.134 6.041   1.787  -0.906 H12 A1IEW 51 
A1IEW H13 H13 H 0 1 N N N N N N 22.207 17.946 30.260 5.928   -0.889 -2.476 H13 A1IEW 52 
A1IEW H14 H14 H 0 1 N N N N N N 24.310 18.631 29.216 8.481   -0.388 -2.491 H14 A1IEW 53 
A1IEW H15 H15 H 0 1 N N N N N N 25.235 17.446 30.199 7.498   0.741  -3.453 H15 A1IEW 54 
A1IEW H16 H16 H 0 1 N N N N N N 24.106 16.870 28.925 8.076   1.218  -1.838 H16 A1IEW 55 
A1IEW H17 H17 H 0 1 N N N N N N 18.303 25.440 35.159 -7.798  -1.229 -0.692 H17 A1IEW 56 
A1IEW H18 H18 H 0 1 N N N N N N 19.884 26.188 35.568 -7.806  0.550  -0.738 H18 A1IEW 57 
A1IEW H19 H19 H 0 1 N N N N N N 19.980 25.255 37.972 -5.811  0.620  -1.892 H19 A1IEW 58 
A1IEW H20 H20 H 0 1 N N N N N N 18.408 25.195 38.839 -5.510  -1.135 -1.886 H20 A1IEW 59 
A1IEW H22 H22 H 0 1 N N N N N N 16.715 26.544 38.290 -4.473  -1.480 0.770  H22 A1IEW 60 
A1IEW H23 H23 H 0 1 N N N N N N 16.443 25.649 36.756 -5.877  -2.399 0.177  H23 A1IEW 61 
A1IEW H24 H24 H 0 1 N N N N N N 19.850 27.375 33.333 -10.129 -0.303 2.052  H24 A1IEW 62 
A1IEW H25 H25 H 0 1 N N N N N N 18.234 26.702 32.932 -9.992  0.545  0.493  H25 A1IEW 63 
A1IEW H26 H26 H 0 1 N N N N N N 18.492 28.479 32.932 -9.959  -1.234 0.544  H26 A1IEW 64 
A1IEW H28 H28 H 0 1 N N N N N N 21.546 19.197 34.211 2.659   0.516  -0.288 H28 A1IEW 65 
A1IEW H29 H29 H 0 1 N N N N N N 22.120 15.647 31.115 7.476   -0.248 0.140  H29 A1IEW 66 
A1IEW H30 H30 H 0 1 N N N N N N 23.831 15.685 31.662 6.666   -1.807 -0.324 H30 A1IEW 67 
A1IEW H31 H31 H 0 1 N N N N N N 21.632 13.798 35.033 4.562   -1.975 2.909  H31 A1IEW 68 
A1IEW H32 H32 H 0 1 N N N N N N 20.728 15.043 34.105 6.005   -1.950 1.867  H32 A1IEW 69 
A1IEW H33 H33 H 0 1 N N N N N N 22.084 14.153 33.331 6.162   -1.639 3.612  H33 A1IEW 70 
A1IEW H34 H34 H 0 1 N N N N N N 23.238 14.840 36.662 5.270   0.774  4.507  H34 A1IEW 71 
# 
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 
A1IEW C22 C21 SING N N 1  
A1IEW C21 C23 SING N N 2  
A1IEW C21 C20 SING N N 3  
A1IEW C23 C19 SING N N 4  
A1IEW C20 C19 SING N N 5  
A1IEW C16 C15 DOUB Y N 6  
A1IEW C16 C17 SING Y N 7  
A1IEW C15 C14 SING Y N 8  
A1IEW C19 C17 SING N N 9  
A1IEW C19 C24 SING N N 10 
A1IEW C17 C18 DOUB Y N 11 
A1IEW C14 C13 DOUB Y N 12 
A1IEW C   C1  SING N N 13 
A1IEW C18 C13 SING Y N 14 
A1IEW C13 N2  SING N N 15 
A1IEW C24 N6  SING Y N 16 
A1IEW C24 N4  DOUB Y N 17 
A1IEW C26 N6  SING N N 18 
A1IEW O   C8  DOUB N N 19 
A1IEW N6  C25 SING Y N 20 
A1IEW N2  C8  SING N N 21 
A1IEW N2  N3  SING N N 22 
A1IEW N4  N5  SING Y N 23 
A1IEW C1  C2  SING N N 24 
A1IEW C1  C27 SING N N 25 
A1IEW C8  N1  SING N N 26 
A1IEW C2  C3  SING N N 27 
A1IEW N3  C9  DOUB N N 28 
A1IEW C27 N   SING N N 29 
A1IEW N1  C9  SING N N 30 
A1IEW N1  C7  SING N N 31 
A1IEW C25 N5  DOUB Y N 32 
A1IEW F2  C12 SING N N 33 
A1IEW C9  C10 SING N N 34 
A1IEW C7  C6  DOUB N N 35 
A1IEW C3  C4  SING N N 36 
A1IEW C10 C12 SING N N 37 
A1IEW C10 C11 DOUB N N 38 
A1IEW N   C4  SING N N 39 
A1IEW N   C5  SING N N 40 
A1IEW C12 F   SING N N 41 
A1IEW C12 F1  SING N N 42 
A1IEW C6  C11 SING N N 43 
A1IEW C6  C5  SING N N 44 
A1IEW C1  H1  SING N N 45 
A1IEW C2  H2  SING N N 46 
A1IEW C2  H3  SING N N 47 
A1IEW C3  H4  SING N N 48 
A1IEW C3  H5  SING N N 49 
A1IEW C7  H6  SING N N 50 
A1IEW C11 H7  SING N N 51 
A1IEW C14 H8  SING N N 52 
A1IEW C15 H9  SING N N 53 
A1IEW C16 H10 SING N N 54 
A1IEW C20 H11 SING N N 55 
A1IEW C20 H12 SING N N 56 
A1IEW C21 H13 SING N N 57 
A1IEW C22 H14 SING N N 58 
A1IEW C22 H15 SING N N 59 
A1IEW C22 H16 SING N N 60 
A1IEW C27 H17 SING N N 61 
A1IEW C27 H18 SING N N 62 
A1IEW C5  H19 SING N N 63 
A1IEW C5  H20 SING N N 64 
A1IEW C4  H22 SING N N 65 
A1IEW C4  H23 SING N N 66 
A1IEW C   H24 SING N N 67 
A1IEW C   H25 SING N N 68 
A1IEW C   H26 SING N N 69 
A1IEW C18 H28 SING N N 70 
A1IEW C23 H29 SING N N 71 
A1IEW C23 H30 SING N N 72 
A1IEW C26 H31 SING N N 73 
A1IEW C26 H32 SING N N 74 
A1IEW C26 H33 SING N N 75 
A1IEW C25 H34 SING N N 76 
# 
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 
A1IEW InChI            InChI                1.06  "InChI=1S/C28H32F3N7O/c1-18-6-5-9-36(14-18)15-20-10-23(28(29,30)31)24-34-38(26(39)37(24)16-20)22-8-4-7-21(11-22)27(12-19(2)13-27)25-33-32-17-35(25)3/h4,7-8,10-11,16-19H,5-6,9,12-15H2,1-3H3/t18-,19-,27+/m0/s1" 
A1IEW InChIKey         InChI                1.06  MIDJBXBDZRDWNR-RWYJCYHVSA-N                                                                                                                                                                                      
A1IEW SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C"                                                                                                                         
A1IEW SMILES           CACTVS               3.385 "C[CH]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C"                                                                                                                              
A1IEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F"                                                                                                                                  
A1IEW SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IEW 
_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        "2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IEW "Create component"   2024-06-17 PDBE 
A1IEW "Other modification" 2024-06-18 PDBE 
A1IEW "Initial release"    2024-07-31 RCSB 
# 
