data_A1H5A
# 
_chem_comp.id                                    A1H5A 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 F3 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-26 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        496.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5A 
_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        8S67 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H5A N1  N1  N 0 1 Y N N N N N -23.769 8.246  -3.575 -6.558 0.324  0.055  N1  A1H5A 1  
A1H5A N3  N2  N 0 1 Y N N N N N -22.138 8.832  -4.894 -4.872 -0.937 -0.095 N3  A1H5A 2  
A1H5A C4  C1  C 0 1 N N N N N N -26.124 8.124  -4.210 -8.018 1.925  1.189  C4  A1H5A 3  
A1H5A C5  C2  C 0 1 Y N N N N N -21.647 8.779  -3.640 -4.408 0.313  -0.195 C5  A1H5A 4  
A1H5A C6  C3  C 0 1 N N N N N N -20.221 9.087  -3.397 -2.972 0.730  -0.377 C6  A1H5A 5  
A1H5A C7  C4  C 0 1 N N R N N N -19.822 9.304  -1.938 -2.119 0.120  0.738  C7  A1H5A 6  
A1H5A C8  C5  C 0 1 N N R N N N -18.317 9.463  -1.749 -0.684 0.643  0.626  C8  A1H5A 7  
A1H5A C10 C6  C 0 1 Y N N N N N -14.130 8.577  -1.114 3.469  0.716  -0.598 C10 A1H5A 8  
A1H5A C13 C7  C 0 1 Y N N N N N -10.603 9.221  -0.275 7.210  1.000  -0.329 C13 A1H5A 9  
A1H5A C15 C8  C 0 1 Y N N N N N -11.816 9.072  1.746  6.516  -1.036 0.743  C15 A1H5A 10 
A1H5A C17 C9  C 0 1 Y N N N N N -15.441 8.692  -0.735 2.374  -0.041 -0.298 C17 A1H5A 11 
A1H5A C20 C10 C 0 1 N N N N N N -20.293 5.975  -0.377 -1.686 -3.305 -0.673 C20 A1H5A 12 
A1H5A C21 C11 C 0 1 N N R N N N -18.172 7.109  -1.071 -0.160 -1.331 -0.806 C21 A1H5A 13 
A1H5A C22 C12 C 0 1 Y N N N N N -22.660 8.343  -2.852 -5.483 1.131  -0.100 C22 A1H5A 14 
A1H5A C1  C13 C 0 1 N N N N N N -25.010 6.380  -2.700 -8.477 1.223  -1.165 C1  A1H5A 15 
A1H5A C2  C14 C 0 1 N N N N N N -25.092 7.828  -3.127 -7.948 0.763  0.195  C2  A1H5A 16 
A1H5A C3  C15 C 0 1 N N N N N N -25.548 8.629  -1.895 -8.801 -0.399 0.708  C3  A1H5A 17 
A1H5A N2  N3  N 0 1 Y N N N N N -23.435 8.480  -4.853 -6.150 -0.897 0.052  N2  A1H5A 18 
A1H5A C9  C16 C 0 1 N N S N N N -17.588 8.151  -1.986 -0.089 0.197  -0.712 C9  A1H5A 19 
A1H5A N4  N4  N 0 1 Y N N N N N -16.151 8.308  -1.801 1.309  0.628  -0.795 N4  A1H5A 20 
A1H5A N5  N5  N 0 1 Y N N N N N -15.335 7.955  -2.805 1.731  1.708  -1.354 N5  A1H5A 21 
A1H5A N6  N6  N 0 1 Y N N N N N -14.093 8.114  -2.367 3.010  1.798  -1.252 N6  A1H5A 22 
A1H5A C11 C17 C 0 1 Y N N N N N -12.941 8.842  -0.323 4.883  0.409  -0.264 C11 A1H5A 23 
A1H5A C12 C18 C 0 1 Y N N N N N -11.755 8.992  -1.003 5.895  1.288  -0.642 C12 A1H5A 24 
A1H5A F1  F1  F 0 1 N N N N N N -9.407  9.376  -0.878 8.193  1.852  -0.695 F1  A1H5A 25 
A1H5A C14 C19 C 0 1 Y N N N N N -12.992 8.845  1.048  5.200  -0.757 0.428  C14 A1H5A 26 
A1H5A F2  F2  F 0 1 N N N N N N -11.839 9.092  3.086  6.824  -2.165 1.419  F2  A1H5A 27 
A1H5A C16 C20 C 0 1 Y N N N N N -10.636 9.231  1.103  7.522  -0.159 0.365  C16 A1H5A 28 
A1H5A F3  F3  F 0 1 N N N N N N -9.515  9.472  1.759  8.808  -0.435 0.674  F3  A1H5A 29 
A1H5A O1  O1  O 0 1 N N N N N N -17.785 10.426 -2.680 -0.689 2.070  0.694  O1  A1H5A 30 
A1H5A C18 C21 C 0 1 N N N N N N -17.997 11.732 -2.170 -0.568 2.590  2.020  C18 A1H5A 31 
A1H5A O2  O2  O 0 1 N N N N N N -20.285 8.257  -1.088 -2.117 -1.303 0.611  O2  A1H5A 32 
A1H5A C19 C22 C 0 1 N N R N N N -19.682 7.002  -1.322 -1.615 -1.777 -0.640 C19 A1H5A 33 
A1H5A O3  O3  O 0 1 N N N N N N -21.682 5.852  -0.668 -3.054 -3.719 -0.633 O3  A1H5A 34 
A1H5A O4  O4  O 0 1 N N N N N N -17.910 7.442  0.283  0.639  -1.911 0.227  O4  A1H5A 35 
A1H5A H8  H1  H 0 1 N N N N N N -26.107 9.197  -4.450 -9.053 2.252  1.293  H8  A1H5A 36 
A1H5A H9  H2  H 0 1 N N N N N N -25.885 7.543  -5.113 -7.641 1.597  2.158  H9  A1H5A 37 
A1H5A H7  H3  H 0 1 N N N N N N -27.125 7.845  -3.849 -7.411 2.753  0.824  H7  A1H5A 38 
A1H5A H10 H4  H 0 1 N N N N N N -19.624 8.250  -3.788 -2.611 0.380  -1.344 H10 A1H5A 39 
A1H5A H11 H5  H 0 1 N N N N N N -19.975 10.004 -3.953 -2.901 1.817  -0.335 H11 A1H5A 40 
A1H5A H12 H6  H 0 1 N N N N N N -20.289 10.245 -1.613 -2.533 0.399  1.706  H12 A1H5A 41 
A1H5A H13 H7  H 0 1 N N N N N N -18.124 9.794  -0.718 -0.085 0.241  1.444  H13 A1H5A 42 
A1H5A H17 H8  H 0 1 N N N N N N -15.820 9.022  0.221  2.360  -0.984 0.229  H17 A1H5A 43 
A1H5A H22 H9  H 0 1 N N N N N N -19.798 5.003  -0.518 -1.222 -3.671 -1.588 H22 A1H5A 44 
A1H5A H23 H10 H 0 1 N N N N N N -20.161 6.306  0.664  -1.158 -3.712 0.190  H23 A1H5A 45 
A1H5A H25 H11 H 0 1 N N N N N N -17.715 6.137  -1.310 0.212  -1.654 -1.779 H25 A1H5A 46 
A1H5A H27 H12 H 0 1 N N N N N N -22.578 8.111  -1.800 -5.483 2.210  -0.139 H27 A1H5A 47 
A1H5A H3  H13 H 0 1 N N N N N N -24.686 5.764  -3.552 -9.512 1.550  -1.060 H3  A1H5A 48 
A1H5A H1  H14 H 0 1 N N N N N N -24.285 6.281  -1.879 -7.870 2.051  -1.530 H1  A1H5A 49 
A1H5A H2  H15 H 0 1 N N N N N N -25.999 6.042  -2.358 -8.428 0.396  -1.873 H2  A1H5A 50 
A1H5A H6  H16 H 0 1 N N N N N N -25.623 9.695  -2.157 -8.752 -1.226 -0.000 H6  A1H5A 51 
A1H5A H4  H17 H 0 1 N N N N N N -26.531 8.263  -1.563 -8.425 -0.726 1.677  H4  A1H5A 52 
A1H5A H5  H18 H 0 1 N N N N N N -24.816 8.502  -1.084 -9.836 -0.072 0.812  H5  A1H5A 53 
A1H5A H14 H19 H 0 1 N N N N N N -17.779 7.840  -3.024 -0.657 0.639  -1.530 H14 A1H5A 54 
A1H5A H15 H20 H 0 1 N N N N N N -11.725 8.932  -2.081 5.653  2.194  -1.178 H15 A1H5A 55 
A1H5A H16 H21 H 0 1 N N N N N N -13.923 8.675  1.569  4.417  -1.441 0.722  H16 A1H5A 56 
A1H5A H19 H22 H 0 1 N N N N N N -17.593 12.472 -2.876 -0.580 3.679  1.986  H19 A1H5A 57 
A1H5A H20 H23 H 0 1 N N N N N N -19.075 11.903 -2.037 -1.402 2.236  2.626  H20 A1H5A 58 
A1H5A H18 H24 H 0 1 N N N N N N -17.487 11.834 -1.201 0.370  2.250  2.459  H18 A1H5A 59 
A1H5A H21 H25 H 0 1 N N N N N N -19.849 6.679  -2.360 -2.216 -1.367 -1.452 H21 A1H5A 60 
A1H5A H24 H26 H 0 1 N N N N N N -22.073 5.213  -0.084 -3.175 -4.678 -0.650 H24 A1H5A 61 
A1H5A H26 H27 H 0 1 N N N N N N -16.972 7.504  0.419  0.640  -2.878 0.228  H26 A1H5A 62 
# 
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 
A1H5A C1  C2  SING N N 1  
A1H5A C2  C3  SING N N 2  
A1H5A C2  C4  SING N N 3  
A1H5A C2  N1  SING N N 4  
A1H5A N1  N2  SING Y N 5  
A1H5A N2  N3  DOUB Y N 6  
A1H5A N3  C5  SING Y N 7  
A1H5A C5  C6  SING N N 8  
A1H5A C6  C7  SING N N 9  
A1H5A C7  C8  SING N N 10 
A1H5A C8  C9  SING N N 11 
A1H5A C9  N4  SING N N 12 
A1H5A N4  N5  SING Y N 13 
A1H5A N5  N6  DOUB Y N 14 
A1H5A N6  C10 SING Y N 15 
A1H5A C10 C11 SING N N 16 
A1H5A C11 C12 DOUB Y N 17 
A1H5A C12 C13 SING Y N 18 
A1H5A C13 F1  SING N N 19 
A1H5A C11 C14 SING Y N 20 
A1H5A C14 C15 DOUB Y N 21 
A1H5A C15 F2  SING N N 22 
A1H5A C15 C16 SING Y N 23 
A1H5A C16 F3  SING N N 24 
A1H5A C10 C17 DOUB Y N 25 
A1H5A C8  O1  SING N N 26 
A1H5A O1  C18 SING N N 27 
A1H5A C7  O2  SING N N 28 
A1H5A O2  C19 SING N N 29 
A1H5A C19 C20 SING N N 30 
A1H5A C20 O3  SING N N 31 
A1H5A C19 C21 SING N N 32 
A1H5A C21 O4  SING N N 33 
A1H5A C5  C22 DOUB Y N 34 
A1H5A C22 N1  SING Y N 35 
A1H5A C21 C9  SING N N 36 
A1H5A C17 N4  SING Y N 37 
A1H5A C16 C13 DOUB Y N 38 
A1H5A C4  H8  SING N N 39 
A1H5A C4  H9  SING N N 40 
A1H5A C4  H7  SING N N 41 
A1H5A C6  H10 SING N N 42 
A1H5A C6  H11 SING N N 43 
A1H5A C7  H12 SING N N 44 
A1H5A C8  H13 SING N N 45 
A1H5A C17 H17 SING N N 46 
A1H5A C20 H22 SING N N 47 
A1H5A C20 H23 SING N N 48 
A1H5A C21 H25 SING N N 49 
A1H5A C22 H27 SING N N 50 
A1H5A C1  H3  SING N N 51 
A1H5A C1  H1  SING N N 52 
A1H5A C1  H2  SING N N 53 
A1H5A C3  H6  SING N N 54 
A1H5A C3  H4  SING N N 55 
A1H5A C3  H5  SING N N 56 
A1H5A C9  H14 SING N N 57 
A1H5A C12 H15 SING N N 58 
A1H5A C14 H16 SING N N 59 
A1H5A C18 H19 SING N N 60 
A1H5A C18 H20 SING N N 61 
A1H5A C18 H18 SING N N 62 
A1H5A C19 H21 SING N N 63 
A1H5A O3  H24 SING N N 64 
A1H5A O4  H26 SING N N 65 
# 
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 
A1H5A InChI            InChI                1.06  "InChI=1S/C22H27F3N6O4/c1-22(2,3)31-8-12(26-29-31)7-16-21(34-4)19(20(33)17(10-32)35-16)30-9-15(27-28-30)11-5-13(23)18(25)14(24)6-11/h5-6,8-9,16-17,19-21,32-33H,7,10H2,1-4H3/t16-,17-,19+,20+,21+/m1/s1" 
A1H5A InChIKey         InChI                1.06  ZPKMHNWTYSMRDV-XPSJOHQASA-N                                                                                                                                                                              
A1H5A SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2cn(nn2)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1n3cc(nn3)c4cc(F)c(F)c(F)c4"                                                                                                                  
A1H5A SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2cn(nn2)C(C)(C)C)O[CH](CO)[CH](O)[CH]1n3cc(nn3)c4cc(F)c(F)c(F)c4"                                                                                                                         
A1H5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)n1cc(nn1)C[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC"                                                                                                                
A1H5A SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)n1cc(nn1)CC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H5A 
_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~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5A "Create component" 2024-02-26 PDBE 
A1H5A "Initial release"  2025-03-12 RCSB 
# 
