data_A1L0Q
# 
_chem_comp.id                                    A1L0Q 
_chem_comp.name                                  "(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 Cl2 F5 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        621.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0Q 
_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        8Z1S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L0Q C13 C1  C  0 1 Y N N N N N 89.182 -1.323  31.036 7.368  -1.436 0.088  C13 A1L0Q 1  
A1L0Q C18 C2  C  0 1 Y N N N N N 91.689 -9.571  22.095 -5.295 -0.396 0.245  C18 A1L0Q 2  
A1L0Q C17 C3  C  0 1 Y N N N N N 92.782 -8.887  22.678 -4.272 -0.908 -0.541 C17 A1L0Q 3  
A1L0Q C16 C4  C  0 1 Y N N N N N 87.147 -2.830  29.816 5.586  0.661  -0.270 C16 A1L0Q 4  
A1L0Q C15 C5  C  0 1 Y N N N N N 86.933 -2.231  31.051 6.901  0.794  -0.673 C15 A1L0Q 5  
A1L0Q C19 C6  C  0 1 Y N N N N N 91.473 -9.508  20.696 -5.938 -1.211 1.157  C19 A1L0Q 6  
A1L0Q C20 C7  C  0 1 Y N N N N N 92.358 -8.784  19.872 -5.564 -2.535 1.287  C20 A1L0Q 7  
A1L0Q C21 C8  C  0 1 Y N N N N N 93.433 -8.113  20.485 -4.545 -3.049 0.504  C21 A1L0Q 8  
A1L0Q C22 C9  C  0 1 Y N N N N N 93.663 -8.147  21.865 -3.901 -2.240 -0.413 C22 A1L0Q 9  
A1L0Q C23 C10 C  0 1 N N N N N N 90.777 -10.407 22.951 -5.699 1.049  0.109  C23 A1L0Q 10 
A1L0Q C11 C11 C  0 1 Y N N N N N 88.395 -2.651  29.200 5.157  -0.525 0.321  C11 A1L0Q 11 
A1L0Q C12 C12 C  0 1 Y N N N N N 89.428 -1.911  29.807 6.055  -1.575 0.499  C12 A1L0Q 12 
A1L0Q F4  F1  F  0 1 N N N N N N 90.129 -9.607  23.776 -6.070 1.307  -1.215 F4  A1L0Q 13 
A1L0Q F2  F2  F  0 1 N N N N N N 91.394 -11.287 23.703 -6.781 1.312  0.956  F2  A1L0Q 14 
A1L0Q F3  F3  F  0 1 N N N N N N 89.838 -11.156 22.341 -4.622 1.870  0.460  F3  A1L0Q 15 
A1L0Q CL1 CL1 CL 0 0 N N N N N N 94.510 -7.217  19.524 -4.078 -4.713 0.671  CL1 A1L0Q 16 
A1L0Q N5  N1  N  0 1 Y N N N N N 93.036 -8.815  24.092 -3.614 -0.082 -1.464 N5  A1L0Q 17 
A1L0Q C1  C13 C  0 1 Y N N N N N 93.821 -9.663  24.912 -3.938 0.109  -2.774 C1  A1L0Q 18 
A1L0Q C   C14 C  0 1 N N N N N N 94.617 -10.801 24.423 -5.083 -0.533 -3.514 C   A1L0Q 19 
A1L0Q C2  C15 C  0 1 Y N N N N N 92.619 -7.792  24.895 -2.522 0.701  -1.234 C2  A1L0Q 20 
A1L0Q N1  N2  N  0 1 Y N N N N N 93.086 -8.012  26.136 -2.235 1.302  -2.357 N1  A1L0Q 21 
A1L0Q N   N3  N  0 1 Y N N N N N 93.815 -9.150  26.167 -3.072 0.952  -3.267 N   A1L0Q 22 
A1L0Q C3  C16 C  0 1 N N S N N N 91.860 -6.587  24.459 -1.784 0.845  0.072  C3  A1L0Q 23 
A1L0Q C8  C17 C  0 1 N N R N N N 90.924 -6.054  25.586 -0.440 0.119  -0.019 C8  A1L0Q 24 
A1L0Q O3  O1  O  0 1 N N N N N N 89.971 -6.978  25.968 -0.664 -1.276 -0.230 O3  A1L0Q 25 
A1L0Q C7  C18 C  0 1 N N R N N N 90.282 -4.739  25.060 0.330  0.321  1.290  C7  A1L0Q 26 
A1L0Q C6  C19 C  0 1 N N R N N N 91.390 -3.731  24.588 0.496  1.822  1.546  C6  A1L0Q 27 
A1L0Q O2  O2  O  0 1 N N N N N N 92.266 -3.420  25.675 1.280  2.401  0.500  O2  A1L0Q 28 
A1L0Q C4  C20 C  0 1 N N R N N N 92.249 -4.476  23.547 -0.885 2.483  1.576  C4  A1L0Q 29 
A1L0Q C5  C21 C  0 1 N N N N N N 93.386 -3.640  22.945 -0.724 3.992  1.771  C5  A1L0Q 30 
A1L0Q O1  O3  O  0 1 N N N N N N 93.977 -4.435  21.925 -2.013 4.593  1.914  O1  A1L0Q 31 
A1L0Q O   O4  O  0 1 N N N N N N 92.862 -5.600  24.175 -1.559 2.230  0.341  O   A1L0Q 32 
A1L0Q N2  N4  N  0 1 Y N N N N N 89.447 -4.105  26.088 1.649  -0.307 1.185  N2  A1L0Q 33 
A1L0Q N4  N5  N  0 1 Y N N N N N 88.102 -3.960  25.917 1.950  -1.494 1.580  N4  A1L0Q 34 
A1L0Q N3  N6  N  0 1 Y N N N N N 87.604 -3.441  26.974 3.189  -1.746 1.345  N3  A1L0Q 35 
A1L0Q C10 C22 C  0 1 Y N N N N N 88.619 -3.209  27.902 3.747  -0.670 0.762  C10 A1L0Q 36 
A1L0Q C9  C23 C  0 1 Y N N N N N 89.799 -3.629  27.330 2.754  0.261  0.652  C9  A1L0Q 37 
A1L0Q F1  F4  F  0 1 N N N N N N 85.783 -2.440  31.676 7.318  1.945  -1.246 F1  A1L0Q 38 
A1L0Q C14 C24 C  0 1 Y N N N N N 87.949 -1.459  31.652 7.792  -0.252 -0.496 C14 A1L0Q 39 
A1L0Q CL  CL2 CL 0 0 N N N N N N 87.683 -0.674  33.060 9.443  -0.080 -1.004 CL  A1L0Q 40 
A1L0Q F   F5  F  0 1 N N N N N N 90.132 -0.655  31.631 8.240  -2.454 0.260  F   A1L0Q 41 
A1L0Q H15 H1  H  0 1 N N N N N N 86.374 -3.417  29.343 4.892  1.477  -0.409 H15 A1L0Q 42 
A1L0Q H16 H2  H  0 1 N N N N N N 90.627 -10.017 20.259 -6.734 -0.812 1.768  H16 A1L0Q 43 
A1L0Q H17 H3  H  0 1 N N N N N N 92.216 -8.745  18.802 -6.065 -3.169 2.003  H17 A1L0Q 44 
A1L0Q H18 H4  H  0 1 N N N N N N 94.499 -7.617  22.298 -3.106 -2.641 -1.023 H18 A1L0Q 45 
A1L0Q H14 H5  H  0 1 N N N N N N 90.389 -1.805  29.325 5.727  -2.496 0.956  H14 A1L0Q 46 
A1L0Q H7  H6  H  0 1 N N N N N N 95.233 -11.198 25.244 -5.970 0.094  -3.428 H7  A1L0Q 47 
A1L0Q H5  H7  H  0 1 N N N N N N 93.943 -11.589 24.056 -4.818 -0.645 -4.566 H5  A1L0Q 48 
A1L0Q H6  H8  H  0 1 N N N N N N 95.270 -10.466 23.604 -5.288 -1.514 -3.086 H6  A1L0Q 49 
A1L0Q H   H9  H  0 1 N N N N N N 91.262 -6.815  23.564 -2.379 0.410  0.875  H   A1L0Q 50 
A1L0Q H4  H10 H  0 1 N N N N N N 91.557 -5.793  26.447 0.139  0.525  -0.849 H4  A1L0Q 51 
A1L0Q H12 H11 H  0 1 N N N N N N 89.428 -6.608  26.654 -1.194 -1.475 -1.014 H12 A1L0Q 52 
A1L0Q H3  H12 H  0 1 N N N N N N 89.658 -4.988  24.189 -0.225 -0.131 2.113  H3  A1L0Q 53 
A1L0Q H2  H13 H  0 1 N N N N N N 90.931 -2.834  24.147 0.995  1.976  2.503  H2  A1L0Q 54 
A1L0Q H11 H14 H  0 1 N N N N N N 91.783 -2.957  26.349 1.425  3.352  0.598  H11 A1L0Q 55 
A1L0Q H1  H15 H  0 1 N N N N N N 91.593 -4.813  22.731 -1.467 2.069  2.399  H1  A1L0Q 56 
A1L0Q H9  H16 H  0 1 N N N N N N 94.131 -3.399  23.718 -0.133 4.181  2.667  H9  A1L0Q 57 
A1L0Q H8  H17 H  0 1 N N N N N N 92.987 -2.708  22.517 -0.219 4.418  0.904  H8  A1L0Q 58 
A1L0Q H10 H18 H  0 1 N N N N N N 94.691 -3.955  21.522 -1.988 5.551  2.041  H10 A1L0Q 59 
A1L0Q H13 H19 H  0 1 N N N N N N 90.788 -3.593  27.763 2.836  1.250  0.227  H13 A1L0Q 60 
# 
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 
A1L0Q CL1 C21 SING N N 1  
A1L0Q C20 C21 DOUB Y N 2  
A1L0Q C20 C19 SING Y N 3  
A1L0Q C21 C22 SING Y N 4  
A1L0Q C19 C18 DOUB Y N 5  
A1L0Q C22 C17 DOUB Y N 6  
A1L0Q O1  C5  SING N N 7  
A1L0Q C18 C17 SING Y N 8  
A1L0Q C18 C23 SING N N 9  
A1L0Q F3  C23 SING N N 10 
A1L0Q C17 N5  SING N N 11 
A1L0Q C5  C4  SING N N 12 
A1L0Q C23 F2  SING N N 13 
A1L0Q C23 F4  SING N N 14 
A1L0Q C4  O   SING N N 15 
A1L0Q C4  C6  SING N N 16 
A1L0Q N5  C2  SING Y N 17 
A1L0Q N5  C1  SING Y N 18 
A1L0Q O   C3  SING N N 19 
A1L0Q C   C1  SING N N 20 
A1L0Q C3  C2  SING N N 21 
A1L0Q C3  C8  SING N N 22 
A1L0Q C6  C7  SING N N 23 
A1L0Q C6  O2  SING N N 24 
A1L0Q C2  N1  DOUB Y N 25 
A1L0Q C1  N   DOUB Y N 26 
A1L0Q C7  C8  SING N N 27 
A1L0Q C7  N2  SING N N 28 
A1L0Q C8  O3  SING N N 29 
A1L0Q N4  N2  SING Y N 30 
A1L0Q N4  N3  DOUB Y N 31 
A1L0Q N2  C9  SING Y N 32 
A1L0Q N1  N   SING Y N 33 
A1L0Q N3  C10 SING Y N 34 
A1L0Q C9  C10 DOUB Y N 35 
A1L0Q C10 C11 SING N N 36 
A1L0Q C11 C12 DOUB Y N 37 
A1L0Q C11 C16 SING Y N 38 
A1L0Q C12 C13 SING Y N 39 
A1L0Q C16 C15 DOUB Y N 40 
A1L0Q C13 F   SING N N 41 
A1L0Q C13 C14 DOUB Y N 42 
A1L0Q C15 C14 SING Y N 43 
A1L0Q C15 F1  SING N N 44 
A1L0Q C14 CL  SING N N 45 
A1L0Q C16 H15 SING N N 46 
A1L0Q C19 H16 SING N N 47 
A1L0Q C20 H17 SING N N 48 
A1L0Q C22 H18 SING N N 49 
A1L0Q C12 H14 SING N N 50 
A1L0Q C   H7  SING N N 51 
A1L0Q C   H5  SING N N 52 
A1L0Q C   H6  SING N N 53 
A1L0Q C3  H   SING N N 54 
A1L0Q C8  H4  SING N N 55 
A1L0Q O3  H12 SING N N 56 
A1L0Q C7  H3  SING N N 57 
A1L0Q C6  H2  SING N N 58 
A1L0Q O2  H11 SING N N 59 
A1L0Q C4  H1  SING N N 60 
A1L0Q C5  H9  SING N N 61 
A1L0Q C5  H8  SING N N 62 
A1L0Q O1  H10 SING N N 63 
A1L0Q C9  H13 SING N N 64 
# 
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 
A1L0Q InChI            InChI                1.06  "InChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1" 
A1L0Q InChIKey         InChI                1.06  JRURYEFDCGQBFQ-WHCFWRGISA-N                                                                                                                                                                                         
A1L0Q SMILES_CANONICAL CACTVS               3.385 "Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)n1c5cc(Cl)ccc5C(F)(F)F"                                                                                                                 
A1L0Q SMILES           CACTVS               3.385 "Cc1nnc([CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)n1c5cc(Cl)ccc5C(F)(F)F"                                                                                                                        
A1L0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(n1c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O"                                                                                                                
A1L0Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc(n1c2cc(ccc2C(F)(F)F)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L0Q 
_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~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0Q "Create component" 2024-04-18 PDBJ 
A1L0Q "Initial release"  2025-03-05 RCSB 
# 
