data_A1H2S
# 
_chem_comp.id                                    A1H2S 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl F3 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        544.911 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2S 
_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        8RR8 
_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 
A1H2S N1  N1  N  0 1 Y N N N N N -22.703 8.443  -3.251 -6.249 -0.326 -0.247 N1  A1H2S 1  
A1H2S N3  N2  N  0 1 Y N N N N N -21.191 9.112  -4.512 -4.453 -1.434 -0.267 N3  A1H2S 2  
A1H2S C4  C1  C  0 1 N N N N N N -19.163 9.157  -3.050 -2.708 0.371  -0.681 C4  A1H2S 3  
A1H2S C5  C2  C  0 1 Y N N N N N -20.617 8.919  -3.302 -4.104 -0.159 -0.476 C5  A1H2S 4  
A1H2S C6  C3  C  0 1 Y N N N N N -21.625 8.455  -2.481 -5.250 0.560  -0.467 C6  A1H2S 5  
A1H2S C7  C4  C  0 1 N N R N N N -24.097 8.093  -3.081 -7.676 -0.005 -0.155 C7  A1H2S 6  
A1H2S C8  C5  C  0 1 N N N N N N -24.699 8.788  -1.882 -8.010 1.229  -1.023 C8  A1H2S 7  
A1H2S C10 C6  C  0 1 N N R N N N -24.267 6.656  -2.859 -8.041 0.435  1.280  C10 A1H2S 8  
A1H2S C13 C7  C  0 1 N N R N N N -17.212 7.262  -0.646 0.288  -1.451 -0.892 C13 A1H2S 9  
A1H2S C15 C8  C  0 1 Y N N N N N -13.129 8.765  -0.906 3.710  0.933  -0.834 C15 A1H2S 10 
A1H2S C17 C9  C  0 1 Y N N N N N -10.747 9.299  -1.023 6.075  1.722  -0.905 C17 A1H2S 11 
A1H2S C20 C10 C  0 1 Y N N N N N -10.489 9.190  1.791  6.884  -0.402 0.686  C20 A1H2S 12 
A1H2S C21 C11 C  0 1 Y N N N N N -11.718 8.980  1.171  5.550  -0.275 0.340  C21 A1H2S 13 
A1H2S C22 C12 C  0 1 Y N N N N N -14.413 8.844  -0.428 2.683  0.108  -0.478 C22 A1H2S 14 
A1H2S C1  C13 C  0 1 N N N N N N -17.102 11.949 -1.966 -0.525 2.654  1.560  C1  A1H2S 15 
A1H2S O1  O1  O  0 1 N N N N N N -16.826 10.579 -2.299 -0.578 2.008  0.286  O1  A1H2S 16 
A1H2S C2  C14 C  0 1 N N R N N N -17.345 9.611  -1.381 -0.441 0.587  0.349  C2  A1H2S 17 
A1H2S C3  C15 C  0 1 N N R N N N -18.848 9.434  -1.574 -1.824 -0.054 0.493  C3  A1H2S 18 
A1H2S O2  O2  O  0 1 N N N N N N -25.713 7.916  -1.427 -8.998 1.958  -0.262 O2  A1H2S 19 
A1H2S C9  C16 C  0 1 N N N N N N -25.558 6.610  -2.073 -8.552 1.883  1.110  C9  A1H2S 20 
A1H2S F1  F1  F  0 1 N N N N N N -23.362 6.173  -2.002 -6.910 0.408  2.103  F1  A1H2S 21 
A1H2S N2  N3  N  0 1 Y N N N N N -22.468 8.822  -4.450 -5.732 -1.499 -0.137 N2  A1H2S 22 
A1H2S O3  O3  O  0 1 N N N N N N -19.367 8.409  -0.669 -1.690 -1.480 0.497  O3  A1H2S 23 
A1H2S C11 C17 C  0 1 N N R N N N -18.720 7.143  -0.854 -1.123 -2.015 -0.701 C11 A1H2S 24 
A1H2S C12 C18 C  0 1 N N N N N N -19.347 6.079  0.067  -1.053 -3.539 -0.595 C12 A1H2S 25 
A1H2S O4  O4  O  0 1 N N N N N N -20.743 5.956  -0.194 -2.376 -4.074 -0.532 O4  A1H2S 26 
A1H2S O5  O5  O  0 1 N N N N N N -16.947 7.599  0.711  1.117  -1.859 0.198  O5  A1H2S 27 
A1H2S C14 C19 C  0 1 N N S N N N -16.612 8.332  -1.607 0.217  0.079  -0.937 C14 A1H2S 28 
A1H2S N4  N4  N  0 1 Y N N N N N -15.186 8.447  -1.406 1.571  0.628  -1.045 N4  A1H2S 29 
A1H2S N5  N5  N  0 1 Y N N N N N -14.475 8.181  -2.469 1.902  1.688  -1.695 N5  A1H2S 30 
A1H2S N6  N6  N  0 1 Y N N N N N -13.214 8.374  -2.176 3.165  1.905  -1.588 N6  A1H2S 31 
A1H2S C16 C20 C  0 1 Y N N N N N -11.840 9.031  -0.216 5.139  0.791  -0.460 C16 A1H2S 32 
A1H2S C18 C21 C  0 1 Y N N N N N -9.529  9.548  -0.425 7.403  1.587  -0.555 C18 A1H2S 33 
A1H2S C19 C22 C  0 1 Y N N N N N -9.392  9.482  0.977  7.808  0.528  0.238  C19 A1H2S 34 
A1H2S CL1 CL1 CL 0 0 N N N N N N -7.775  9.808  1.699  9.481  0.366  0.675  CL1 A1H2S 35 
A1H2S F2  F2  F  0 1 N N N N N N -10.503 9.099  3.202  7.286  -1.434 1.460  F2  A1H2S 36 
A1H2S F3  F3  F  0 1 N N N N N N -12.822 8.637  1.957  4.648  -1.182 0.775  F3  A1H2S 37 
A1H2S H7  H1  H  0 1 N N N N N N -18.602 8.266  -3.367 -2.299 -0.031 -1.608 H7  A1H2S 38 
A1H2S H6  H2  H  0 1 N N N N N N -18.841 10.024 -3.646 -2.738 1.459  -0.738 H6  A1H2S 39 
A1H2S H8  H3  H  0 1 N N N N N N -21.551 8.166  -1.443 -5.348 1.626  -0.608 H8  A1H2S 40 
A1H2S H9  H4  H  0 1 N N N N N N -24.661 8.390  -3.978 -8.279 -0.861 -0.457 H9  A1H2S 41 
A1H2S H11 H5  H  0 1 N N N N N N -23.940 8.939  -1.101 -7.120 1.839  -1.173 H11 A1H2S 42 
A1H2S H10 H6  H  0 1 N N N N N N -25.126 9.760  -2.172 -8.425 0.918  -1.982 H10 A1H2S 43 
A1H2S H14 H7  H  0 1 N N N N N N -24.348 6.095  -3.802 -8.826 -0.202 1.687  H14 A1H2S 44 
A1H2S H19 H8  H  0 1 N N N N N N -16.751 6.293  -0.886 0.706  -1.824 -1.827 H19 A1H2S 45 
A1H2S H22 H9  H  0 1 N N N N N N -10.846 9.313  -2.098 5.761  2.547  -1.528 H22 A1H2S 46 
A1H2S H24 H10 H  0 1 N N N N N N -14.722 9.168  0.555  2.746  -0.780 0.133  H24 A1H2S 47 
A1H2S H2  H11 H  0 1 N N N N N N -16.663 12.608 -2.729 -0.637 3.730  1.426  H2  A1H2S 48 
A1H2S H3  H12 H  0 1 N N N N N N -18.190 12.105 -1.929 -1.332 2.280  2.190  H3  A1H2S 49 
A1H2S H1  H13 H  0 1 N N N N N N -16.664 12.183 -0.984 0.433  2.444  2.034  H1  A1H2S 50 
A1H2S H4  H14 H  0 1 N N N N N N -17.165 9.946  -0.349 0.177  0.318  1.206  H4  A1H2S 51 
A1H2S H5  H15 H  0 1 N N N N N N -19.325 10.391 -1.314 -2.280 0.271  1.428  H5  A1H2S 52 
A1H2S H13 H16 H  0 1 N N N N N N -26.405 6.420  -2.749 -9.383 2.074  1.790  H13 A1H2S 53 
A1H2S H12 H17 H  0 1 N N N N N N -25.510 5.816  -1.313 -7.745 2.594  1.287  H12 A1H2S 54 
A1H2S H15 H18 H  0 1 N N N N N N -18.884 6.814  -1.891 -1.744 -1.737 -1.553 H15 A1H2S 55 
A1H2S H16 H19 H  0 1 N N N N N N -18.858 5.110  -0.113 -0.540 -3.941 -1.469 H16 A1H2S 56 
A1H2S H17 H20 H  0 1 N N N N N N -19.199 6.375  1.116  -0.506 -3.817 0.306  H17 A1H2S 57 
A1H2S H18 H21 H  0 1 N N N N N N -21.116 5.297  0.380  -2.409 -5.038 -0.464 H18 A1H2S 58 
A1H2S H20 H22 H  0 1 N N N N N N -17.320 6.937  1.281  1.205  -2.818 0.288  H20 A1H2S 59 
A1H2S H21 H23 H  0 1 N N N N N N -16.804 7.999  -2.638 -0.373 0.391  -1.799 H21 A1H2S 60 
A1H2S H23 H24 H  0 1 N N N N N N -8.673  9.796  -1.036 8.127  2.309  -0.901 H23 A1H2S 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 
A1H2S N3  N2  DOUB Y N 1  
A1H2S N3  C5  SING Y N 2  
A1H2S N2  N1  SING Y N 3  
A1H2S C5  C4  SING N N 4  
A1H2S C5  C6  DOUB Y N 5  
A1H2S N1  C7  SING N N 6  
A1H2S N1  C6  SING Y N 7  
A1H2S C7  C10 SING N N 8  
A1H2S C7  C8  SING N N 9  
A1H2S C4  C3  SING N N 10 
A1H2S C10 C9  SING N N 11 
A1H2S C10 F1  SING N N 12 
A1H2S N5  N6  DOUB Y N 13 
A1H2S N5  N4  SING Y N 14 
A1H2S O1  C1  SING N N 15 
A1H2S O1  C2  SING N N 16 
A1H2S N6  C15 SING Y N 17 
A1H2S C9  O2  SING N N 18 
A1H2S C8  O2  SING N N 19 
A1H2S C14 N4  SING N N 20 
A1H2S C14 C2  SING N N 21 
A1H2S C14 C13 SING N N 22 
A1H2S C3  C2  SING N N 23 
A1H2S C3  O3  SING N N 24 
A1H2S N4  C22 SING Y N 25 
A1H2S C17 C18 DOUB Y N 26 
A1H2S C17 C16 SING Y N 27 
A1H2S C15 C22 DOUB Y N 28 
A1H2S C15 C16 SING N N 29 
A1H2S C11 O3  SING N N 30 
A1H2S C11 C13 SING N N 31 
A1H2S C11 C12 SING N N 32 
A1H2S C13 O5  SING N N 33 
A1H2S C18 C19 SING Y N 34 
A1H2S C16 C21 DOUB Y N 35 
A1H2S O4  C12 SING N N 36 
A1H2S C19 CL1 SING N N 37 
A1H2S C19 C20 DOUB Y N 38 
A1H2S C21 C20 SING Y N 39 
A1H2S C21 F3  SING N N 40 
A1H2S C20 F2  SING N N 41 
A1H2S C4  H7  SING N N 42 
A1H2S C4  H6  SING N N 43 
A1H2S C6  H8  SING N N 44 
A1H2S C7  H9  SING N N 45 
A1H2S C8  H11 SING N N 46 
A1H2S C8  H10 SING N N 47 
A1H2S C10 H14 SING N N 48 
A1H2S C13 H19 SING N N 49 
A1H2S C17 H22 SING N N 50 
A1H2S C22 H24 SING N N 51 
A1H2S C1  H2  SING N N 52 
A1H2S C1  H3  SING N N 53 
A1H2S C1  H1  SING N N 54 
A1H2S C2  H4  SING N N 55 
A1H2S C3  H5  SING N N 56 
A1H2S C9  H13 SING N N 57 
A1H2S C9  H12 SING N N 58 
A1H2S C11 H15 SING N N 59 
A1H2S C12 H16 SING N N 60 
A1H2S C12 H17 SING N N 61 
A1H2S O4  H18 SING N N 62 
A1H2S O5  H20 SING N N 63 
A1H2S C14 H21 SING N N 64 
A1H2S C18 H23 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 
A1H2S InChI            InChI                1.06  "InChI=1S/C22H24ClF3N6O5/c1-35-22-16(4-10-5-31(29-27-10)15-9-36-8-13(15)24)37-17(7-33)21(34)20(22)32-6-14(28-30-32)11-2-3-12(23)19(26)18(11)25/h2-3,5-6,13,15-17,20-22,33-34H,4,7-9H2,1H3/t13-,15+,16+,17+,20-,21-,22-/m0/s1" 
A1H2S InChIKey         InChI                1.06  FQJHFAPZNFNCEB-AWUQFEFGSA-N                                                                                                                                                                                                   
A1H2S SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2cn(nn2)[C@@H]3COC[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                              
A1H2S SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2cn(nn2)[CH]3COC[CH]3F)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                         
A1H2S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)[C@@H]5COC[C@@H]5F"                                                                                                                             
A1H2S SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5COCC5F"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H2S 
_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})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-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 
A1H2S "Create component" 2024-01-22 PDBE 
A1H2S "Initial release"  2025-01-29 RCSB 
# 
