data_A1L0R
# 
_chem_comp.id                                    A1L0R 
_chem_comp.name                                  "5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 Br Cl F5 N6 O4 S" 
_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                        697.859 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0R 
_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        8Z25 
_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 
A1L0R C13 C1  C  0 1 Y N N N N N 7.516  9.744  62.172 -7.669 -0.257 0.043  C13 A1L0R 1  
A1L0R C18 C2  C  0 1 Y N N N N N -4.787 9.338  57.347 5.604  -0.450 -0.898 C18 A1L0R 2  
A1L0R C17 C3  C  0 1 Y N N N N N -4.882 9.366  58.764 4.989  -0.037 0.276  C17 A1L0R 3  
A1L0R C16 C4  C  0 1 N N N N N N -4.733 11.546 60.050 4.287  -1.798 1.826  C16 A1L0R 4  
A1L0R C15 C5  C  0 1 Y N N N N N 6.057  9.600  60.238 -6.076 -0.965 -1.601 C15 A1L0R 5  
A1L0R C19 C6  C  0 1 Y N N N N N -5.429 8.323  56.615 6.544  0.360  -1.506 C19 A1L0R 6  
A1L0R C20 C7  C  0 1 Y N N N N N -6.164 7.361  57.291 6.872  1.581  -0.946 C20 A1L0R 7  
A1L0R C21 C8  C  0 1 Y N N N N N -6.230 7.416  58.686 6.260  1.996  0.224  C21 A1L0R 8  
A1L0R C22 C9  C  0 1 Y N N N N N -5.610 8.395  59.450 5.319  1.190  0.836  C22 A1L0R 9  
A1L0R C23 C10 C  0 1 N N N N N N -4.023 10.418 56.612 5.253  -1.784 -1.505 C23 A1L0R 10 
A1L0R C11 C11 C  0 1 Y N N N N N 5.260  8.940  62.431 -5.376 0.419  0.246  C11 A1L0R 11 
A1L0R C12 C12 C  0 1 Y N N N N N 6.514  9.270  62.996 -6.675 0.426  0.725  C12 A1L0R 12 
A1L0R F4  F1  F  0 1 N N N N N N -4.523 11.620 56.912 5.997  -1.975 -2.674 F4  A1L0R 13 
A1L0R F2  F2  F  0 1 N N N N N N -2.718 10.495 56.915 5.546  -2.803 -0.593 F2  A1L0R 14 
A1L0R F3  F3  F  0 1 N N N N N N -4.091 10.361 55.274 3.888  -1.811 -1.812 F3  A1L0R 15 
A1L0R CL  CL1 CL 0 0 N N N N N N -7.095 6.228  59.475 6.675  3.530  0.923  CL  A1L0R 16 
A1L0R N5  N1  N  0 1 N N N N N N -4.191 10.335 59.571 4.035  -0.857 0.894  N5  A1L0R 17 
A1L0R S   S1  S  0 1 N N N N N N -6.240 12.091 59.848 5.822  -2.201 2.469  S   A1L0R 18 
A1L0R N   N2  N  0 1 N N N N N N -3.665 12.096 60.777 3.108  -2.359 2.163  N   A1L0R 19 
A1L0R C   C13 C  0 1 N N N N N N -3.714 13.381 61.539 2.904  -3.430 3.142  C   A1L0R 20 
A1L0R C1  C14 C  0 1 N N N N N N -2.874 10.216 60.033 2.681  -0.839 0.654  C1  A1L0R 21 
A1L0R N1  N3  N  0 1 N N N N N N -2.537 11.294 60.760 2.113  -1.729 1.403  N1  A1L0R 22 
A1L0R C2  C15 C  0 1 N N S N N N -2.027 8.985  59.851 1.974  0.069  -0.319 C2  A1L0R 23 
A1L0R C7  C16 C  0 1 N N R N N N -0.518 9.334  60.004 0.559  -0.457 -0.573 C7  A1L0R 24 
A1L0R O3  O1  O  0 1 N N N N N N -0.117 10.228 59.043 0.631  -1.753 -1.170 O3  A1L0R 25 
A1L0R C6  C17 C  0 1 N N R N N N 0.248  8.008  59.852 -0.172 0.503  -1.516 C6  A1L0R 26 
A1L0R C5  C18 C  0 1 N N R N N N -0.234 6.990  60.937 -0.175 1.905  -0.899 C5  A1L0R 27 
A1L0R O2  O2  O  0 1 N N N N N N -0.055 7.495  62.221 -0.902 1.883  0.332  O2  A1L0R 28 
A1L0R C3  C19 C  0 1 N N R N N N -1.756 6.814  60.726 1.269  2.339  -0.632 C3  A1L0R 29 
A1L0R C4  C20 C  0 1 N N N N N N -2.334 5.838  61.787 1.272  3.714  0.040  C4  A1L0R 30 
A1L0R O1  O3  O  0 1 N N N N N N -3.670 5.648  61.505 2.619  4.170  0.183  O1  A1L0R 31 
A1L0R O   O4  O  0 1 N N N N N N -2.411 8.073  60.868 1.901  1.388  0.226  O   A1L0R 32 
A1L0R N2  N4  N  0 1 Y N N N N N 1.699  8.217  59.922 -1.552 0.048  -1.705 N2  A1L0R 33 
A1L0R N4  N5  N  0 1 Y N N N N N 2.495  7.919  58.844 -1.975 -0.691 -2.669 N4  A1L0R 34 
A1L0R N3  N6  N  0 1 Y N N N N N 3.703  8.206  59.126 -3.236 -0.913 -2.547 N3  A1L0R 35 
A1L0R C9  C21 C  0 1 Y N N N N N 3.768  8.713  60.441 -3.681 -0.287 -1.442 C9  A1L0R 36 
A1L0R C8  C22 C  0 1 Y N N N N N 2.470  8.723  60.947 -2.595 0.330  -0.891 C8  A1L0R 37 
A1L0R C10 C23 C  0 1 Y N N N N N 5.023  9.093  61.039 -5.072 -0.276 -0.924 C10 A1L0R 38 
A1L0R C14 C24 C  0 1 Y N N N N N 7.304  9.913  60.802 -7.368 -0.952 -1.116 C14 A1L0R 39 
A1L0R BR  BR1 BR 0 0 N N N N N N 9.224  10.259 62.886 -9.442 -0.246 0.700  BR  A1L0R 40 
A1L0R F1  F4  F  0 1 N N N N N N 6.637  9.187  64.311 -6.974 1.098  1.858  F1  A1L0R 41 
A1L0R F   F5  F  0 1 N N N N N N 4.329  8.531  63.259 -4.406 1.085  0.910  F   A1L0R 42 
A1L0R H15 H1  H  0 1 N N N N N N 5.893  9.750  59.181 -5.843 -1.508 -2.505 H15 A1L0R 43 
A1L0R H16 H2  H  0 1 N N N N N N -5.350 8.293  55.538 7.024  0.038  -2.418 H16 A1L0R 44 
A1L0R H17 H3  H  0 1 N N N N N N -6.677 6.581  56.748 7.607  2.212  -1.423 H17 A1L0R 45 
A1L0R H18 H4  H  0 1 N N N N N N -5.688 8.404  60.527 4.841  1.513  1.749  H18 A1L0R 46 
A1L0R H7  H5  H  0 1 N N N N N N -2.750 13.546 62.042 2.732  -2.994 4.126  H7  A1L0R 47 
A1L0R H5  H6  H  0 1 N N N N N N -3.912 14.211 60.845 2.039  -4.027 2.853  H5  A1L0R 48 
A1L0R H6  H7  H  0 1 N N N N N N -4.516 13.331 62.290 3.789  -4.064 3.176  H6  A1L0R 49 
A1L0R H   H8  H  0 1 N N N N N N -2.199 8.558  58.852 2.527  0.094  -1.259 H   A1L0R 50 
A1L0R H4  H9  H  0 1 N N N N N N -0.348 9.731  61.016 0.020  -0.521 0.372  H4  A1L0R 51 
A1L0R H12 H10 H  0 1 N N N N N N 0.805  10.424 59.158 1.087  -2.411 -0.628 H12 A1L0R 52 
A1L0R H3  H11 H  0 1 N N N N N N -0.001 7.586  58.867 0.338  0.528  -2.479 H3  A1L0R 53 
A1L0R H2  H12 H  0 1 N N N N N N 0.277  6.027  60.794 -0.646 2.606  -1.588 H2  A1L0R 54 
A1L0R H11 H13 H  0 1 N N N N N N -0.356 6.857  62.857 -0.944 2.740  0.779  H11 A1L0R 55 
A1L0R H1  H14 H  0 1 N N N N N N -1.932 6.396  59.724 1.811  2.395  -1.576 H1  A1L0R 56 
A1L0R H9  H15 H  0 1 N N N N N N -1.802 4.877  61.740 0.713  4.420  -0.574 H9  A1L0R 57 
A1L0R H8  H16 H  0 1 N N N N N N -2.222 6.270  62.792 0.807  3.639  1.022  H8  A1L0R 58 
A1L0R H10 H17 H  0 1 N N N N N N -4.047 5.053  62.142 2.697  5.038  0.603  H10 A1L0R 59 
A1L0R H13 H18 H  0 1 N N N N N N 2.142  9.053  61.922 -2.574 0.925  0.010  H13 A1L0R 60 
A1L0R H14 H19 H  0 1 N N N N N N 8.101  10.285 60.175 -8.146 -1.486 -1.641 H14 A1L0R 61 
# 
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 
A1L0R F3  C23 SING N N 1  
A1L0R C23 F4  SING N N 2  
A1L0R C23 F2  SING N N 3  
A1L0R C23 C18 SING N N 4  
A1L0R C19 C20 DOUB Y N 5  
A1L0R C19 C18 SING Y N 6  
A1L0R C20 C21 SING Y N 7  
A1L0R C18 C17 DOUB Y N 8  
A1L0R C21 C22 DOUB Y N 9  
A1L0R C21 CL  SING N N 10 
A1L0R C17 C22 SING Y N 11 
A1L0R C17 N5  SING N N 12 
A1L0R N4  N3  DOUB Y N 13 
A1L0R N4  N2  SING Y N 14 
A1L0R O3  C7  SING N N 15 
A1L0R N3  C9  SING Y N 16 
A1L0R N5  C1  SING N N 17 
A1L0R N5  C16 SING N N 18 
A1L0R S   C16 DOUB N N 19 
A1L0R C2  C7  SING N N 20 
A1L0R C2  C1  SING N N 21 
A1L0R C2  O   SING N N 22 
A1L0R C6  N2  SING N N 23 
A1L0R C6  C7  SING N N 24 
A1L0R C6  C5  SING N N 25 
A1L0R N2  C8  SING Y N 26 
A1L0R C1  N1  DOUB N N 27 
A1L0R C16 N   SING N N 28 
A1L0R C15 C14 DOUB Y N 29 
A1L0R C15 C10 SING Y N 30 
A1L0R C9  C8  DOUB Y N 31 
A1L0R C9  C10 SING N N 32 
A1L0R C3  O   SING N N 33 
A1L0R C3  C5  SING N N 34 
A1L0R C3  C4  SING N N 35 
A1L0R N1  N   SING N N 36 
A1L0R N   C   SING N N 37 
A1L0R C14 C13 SING Y N 38 
A1L0R C5  O2  SING N N 39 
A1L0R C10 C11 DOUB Y N 40 
A1L0R O1  C4  SING N N 41 
A1L0R C13 BR  SING N N 42 
A1L0R C13 C12 DOUB Y N 43 
A1L0R C11 C12 SING Y N 44 
A1L0R C11 F   SING N N 45 
A1L0R C12 F1  SING N N 46 
A1L0R C15 H15 SING N N 47 
A1L0R C19 H16 SING N N 48 
A1L0R C20 H17 SING N N 49 
A1L0R C22 H18 SING N N 50 
A1L0R C   H7  SING N N 51 
A1L0R C   H5  SING N N 52 
A1L0R C   H6  SING N N 53 
A1L0R C2  H   SING N N 54 
A1L0R C7  H4  SING N N 55 
A1L0R O3  H12 SING N N 56 
A1L0R C6  H3  SING N N 57 
A1L0R C5  H2  SING N N 58 
A1L0R O2  H11 SING N N 59 
A1L0R C3  H1  SING N N 60 
A1L0R C4  H9  SING N N 61 
A1L0R C4  H8  SING N N 62 
A1L0R O1  H10 SING N N 63 
A1L0R C8  H13 SING N N 64 
A1L0R C14 H14 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 
A1L0R InChI            InChI                1.06  "InChI=1S/C24H19BrClF5N6O4S/c1-35-23(42)37(14-6-9(26)2-4-11(14)24(29,30)31)22(33-35)21-20(40)18(19(39)15(8-38)41-21)36-7-13(32-34-36)10-3-5-12(25)17(28)16(10)27/h2-7,15,18-21,38-40H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1" 
A1L0R InChIKey         InChI                1.06  DTNXVYSHNSOFNS-YNUHATHGSA-N                                                                                                                                                                                               
A1L0R SMILES_CANONICAL CACTVS               3.385 "CN1N=C([C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4ccc(Br)c(F)c4F)N(C1=S)c5cc(Cl)ccc5C(F)(F)F"                                                                                                                    
A1L0R SMILES           CACTVS               3.385 "CN1N=C([CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(Br)c(F)c4F)N(C1=S)c5cc(Cl)ccc5C(F)(F)F"                                                                                                                           
A1L0R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=S)N(C(=N1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4F)F)Br)O)c5cc(ccc5C(F)(F)F)Cl"                                                                                                                 
A1L0R SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=S)N(C(=N1)C2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c(c4F)F)Br)O)c5cc(ccc5C(F)(F)F)Cl"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L0R 
_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        "5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0R "Create component" 2024-04-18 PDBJ 
A1L0R "Initial release"  2025-03-05 RCSB 
# 
