data_A1H2R
# 
_chem_comp.id                                    A1H2R 
_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~{S},4~{S})-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                     A1H2R 
_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        8RR9 
_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 
A1H2R N1  N1  N  0 1 Y N N N N N -22.872 8.480  -2.802 -6.233 -0.283 0.473  N1  A1H2R 1  
A1H2R N3  N2  N  0 1 Y N N N N N -21.387 8.763  -4.280 -4.454 -1.389 0.215  N3  A1H2R 2  
A1H2R C4  C1  C  0 1 N N N N N N -19.282 9.108  -2.863 -2.728 0.443  -0.158 C4  A1H2R 3  
A1H2R C5  C2  C  0 1 Y N N N N N -20.761 8.855  -3.082 -4.109 -0.101 0.100  C5  A1H2R 4  
A1H2R C6  C3  C  0 1 Y N N N N N -21.744 8.667  -2.139 -5.245 0.617  0.262  C6  A1H2R 5  
A1H2R C7  C4  C  0 1 N N S N N N -24.244 8.253  -2.276 -7.646 0.031  0.701  C7  A1H2R 6  
A1H2R C8  C5  C  0 1 N N N N N N -25.327 8.586  -3.267 -7.791 1.406  1.389  C8  A1H2R 7  
A1H2R C10 C6  C  0 1 N N S N N N -24.454 6.857  -1.863 -8.386 0.205  -0.645 C10 A1H2R 8  
A1H2R C13 C7  C  0 1 N N R N N N -17.199 7.162  -0.497 0.227  -1.358 -0.762 C13 A1H2R 9  
A1H2R C15 C8  C  0 1 Y N N N N N -13.157 8.629  -0.773 3.666  1.002  -0.739 C15 A1H2R 10 
A1H2R C17 C9  C  0 1 Y N N N N N -10.767 9.288  -0.914 6.026  1.789  -0.913 C17 A1H2R 11 
A1H2R C20 C10 C  0 1 Y N N N N N -10.499 9.162  1.837  6.932  -0.478 0.407  C20 A1H2R 12 
A1H2R C21 C11 C  0 1 Y N N N N N -11.720 8.876  1.249  5.577  -0.316 0.176  C21 A1H2R 13 
A1H2R C22 C12 C  0 1 Y N N N N N -14.447 8.731  -0.305 2.661  0.149  -0.385 C22 A1H2R 14 
A1H2R C1  C13 C  0 1 N N N N N N -17.069 11.829 -1.739 -0.363 2.500  2.116  C1  A1H2R 15 
A1H2R O1  O1  O  0 1 N N N N N N -16.882 10.472 -2.139 -0.516 1.977  0.795  O1  A1H2R 16 
A1H2R C2  C14 C  0 1 N N R N N N -17.385 9.493  -1.224 -0.389 0.555  0.715  C2  A1H2R 17 
A1H2R C3  C15 C  0 1 N N R N N N -18.908 9.350  -1.388 -1.763 -0.093 0.901  C3  A1H2R 18 
A1H2R O2  O2  O  0 1 N N N N N N -25.785 7.344  -3.809 -8.002 2.339  0.308  O2  A1H2R 19 
A1H2R C9  C16 C  0 1 N N N N N N -25.449 6.306  -2.872 -8.890 1.664  -0.610 C9  A1H2R 20 
A1H2R F1  F1  F  0 1 N N N N N N -23.412 6.027  -1.989 -7.507 0.012  -1.716 F1  A1H2R 21 
A1H2R N2  N3  N  0 1 Y N N N N N -22.675 8.520  -4.086 -5.720 -1.463 0.433  N2  A1H2R 22 
A1H2R O3  O3  O  0 1 N N N N N N -19.375 8.314  -0.521 -1.642 -1.513 0.762  O3  A1H2R 23 
A1H2R C11 C17 C  0 1 N N R N N N -18.713 7.042  -0.706 -1.171 -1.934 -0.520 C11 A1H2R 24 
A1H2R C12 C18 C  0 1 N N N N N N -19.337 6.052  0.267  -1.107 -3.462 -0.563 C12 A1H2R 25 
A1H2R O4  O4  O  0 1 N N N N N N -20.722 5.873  -0.049 -2.428 -3.997 -0.451 O4  A1H2R 26 
A1H2R O5  O5  O  0 1 N N N N N N -16.948 7.515  0.858  1.131  -1.869 0.220  O5  A1H2R 27 
A1H2R C14 C19 C  0 1 N N S N N N -16.643 8.211  -1.470 0.168  0.169  -0.659 C14 A1H2R 28 
A1H2R N4  N4  N  0 1 Y N N N N N -15.212 8.324  -1.291 1.515  0.723  -0.816 N4  A1H2R 29 
A1H2R N5  N5  N  0 1 Y N N N N N -14.498 7.999  -2.341 1.806  1.839  -1.387 N5  A1H2R 30 
A1H2R N6  N6  N  0 1 Y N N N N N -13.242 8.196  -2.036 3.076  2.042  -1.355 N6  A1H2R 31 
A1H2R C16 C20 C  0 1 Y N N N N N -11.857 8.946  -0.123 5.118  0.822  -0.487 C16 A1H2R 32 
A1H2R C18 C21 C  0 1 Y N N N N N -9.553  9.557  -0.332 7.375  1.618  -0.677 C18 A1H2R 33 
A1H2R C19 C22 C  0 1 Y N N N N N -9.413  9.498  1.031  7.829  0.488  -0.019 C19 A1H2R 34 
A1H2R CL1 CL1 CL 0 0 N N N N N N -7.837  9.882  1.744  9.528  0.282  0.274  CL1 A1H2R 35 
A1H2R F2  F2  F  0 1 N N N N N N -10.457 9.075  3.212  7.380  -1.579 1.049  F2  A1H2R 36 
A1H2R F3  F3  F  0 1 N N N N N N -12.795 8.539  2.046  4.701  -1.257 0.590  F3  A1H2R 37 
A1H2R H7  H1  H  0 1 N N N N N N -18.722 8.233  -3.224 -2.393 0.129  -1.147 H7  A1H2R 38 
A1H2R H6  H2  H  0 1 N N N N N N -18.991 9.995  -3.445 -2.751 1.531  -0.111 H6  A1H2R 39 
A1H2R H8  H3  H  0 1 N N N N N N -21.619 8.671  -1.066 -5.343 1.692  0.229  H8  A1H2R 40 
A1H2R H9  H4  H  0 1 N N N N N N -24.383 8.898  -1.396 -8.118 -0.749 1.298  H9  A1H2R 41 
A1H2R H10 H5  H  0 1 N N N N N N -24.925 9.224  -4.068 -8.648 1.405  2.063  H10 A1H2R 42 
A1H2R H11 H6  H  0 1 N N N N N N -26.154 9.108  -2.763 -6.881 1.655  1.935  H11 A1H2R 43 
A1H2R H14 H7  H  0 1 N N N N N N -24.895 6.822  -0.856 -9.225 -0.488 -0.711 H14 A1H2R 44 
A1H2R H19 H8  H  0 1 N N N N N N -16.735 6.191  -0.727 0.571  -1.643 -1.757 H19 A1H2R 45 
A1H2R H22 H9  H  0 1 N N N N N N -10.875 9.342  -1.987 5.675  2.669  -1.431 H22 A1H2R 46 
A1H2R H24 H10 H  0 1 N N N N N N -14.764 9.074  0.669  2.761  -0.793 0.134  H24 A1H2R 47 
A1H2R H2  H11 H  0 1 N N N N N N -16.651 12.499 -2.505 -0.474 3.584  2.093  H2  A1H2R 48 
A1H2R H3  H12 H  0 1 N N N N N N -18.144 12.032 -1.622 -1.125 2.071  2.768  H3  A1H2R 49 
A1H2R H1  H13 H  0 1 N N N N N N -16.557 12.003 -0.781 0.626  2.244  2.496  H1  A1H2R 50 
A1H2R H4  H14 H  0 1 N N N N N N -17.184 9.819  -0.193 0.289  0.206  1.493  H4  A1H2R 51 
A1H2R H5  H15 H  0 1 N N N N N N -19.365 10.303 -1.083 -2.145 0.144  1.894  H5  A1H2R 52 
A1H2R H12 H16 H  0 1 N N N N N N -26.358 5.972  -2.350 -8.823 2.113  -1.601 H12 A1H2R 53 
A1H2R H13 H17 H  0 1 N N N N N N -25.000 5.456  -3.407 -9.916 1.703  -0.243 H13 A1H2R 54 
A1H2R H15 H18 H  0 1 N N N N N N -18.892 6.682  -1.730 -1.850 -1.577 -1.293 H15 A1H2R 55 
A1H2R H16 H19 H  0 1 N N N N N N -18.817 5.086  0.190  -0.664 -3.781 -1.507 H16 A1H2R 56 
A1H2R H17 H20 H  0 1 N N N N N N -19.243 6.438  1.293  -0.497 -3.824 0.265  H17 A1H2R 57 
A1H2R H18 H21 H  0 1 N N N N N N -21.109 5.255  0.560  -2.464 -4.963 -0.472 H18 A1H2R 58 
A1H2R H20 H22 H  0 1 N N N N N N -17.304 6.846  1.431  1.217  -2.832 0.213  H20 A1H2R 59 
A1H2R H21 H23 H  0 1 N N N N N N -16.856 7.874  -2.495 -0.482 0.562  -1.441 H21 A1H2R 60 
A1H2R H23 H24 H  0 1 N N N N N N -8.706  9.816  -0.949 8.079  2.368  -1.008 H23 A1H2R 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 
A1H2R N3  N2  DOUB Y N 1  
A1H2R N3  C5  SING Y N 2  
A1H2R N2  N1  SING Y N 3  
A1H2R O2  C8  SING N N 4  
A1H2R O2  C9  SING N N 5  
A1H2R C8  C7  SING N N 6  
A1H2R C5  C4  SING N N 7  
A1H2R C5  C6  DOUB Y N 8  
A1H2R C9  C10 SING N N 9  
A1H2R C4  C3  SING N N 10 
A1H2R N1  C7  SING N N 11 
A1H2R N1  C6  SING Y N 12 
A1H2R N5  N6  DOUB Y N 13 
A1H2R N5  N4  SING Y N 14 
A1H2R C7  C10 SING N N 15 
A1H2R O1  C1  SING N N 16 
A1H2R O1  C2  SING N N 17 
A1H2R N6  C15 SING Y N 18 
A1H2R F1  C10 SING N N 19 
A1H2R C14 N4  SING N N 20 
A1H2R C14 C2  SING N N 21 
A1H2R C14 C13 SING N N 22 
A1H2R C3  C2  SING N N 23 
A1H2R C3  O3  SING N N 24 
A1H2R N4  C22 SING Y N 25 
A1H2R C17 C18 DOUB Y N 26 
A1H2R C17 C16 SING Y N 27 
A1H2R C15 C22 DOUB Y N 28 
A1H2R C15 C16 SING N N 29 
A1H2R C11 O3  SING N N 30 
A1H2R C11 C13 SING N N 31 
A1H2R C11 C12 SING N N 32 
A1H2R C13 O5  SING N N 33 
A1H2R C18 C19 SING Y N 34 
A1H2R C16 C21 DOUB Y N 35 
A1H2R O4  C12 SING N N 36 
A1H2R C19 CL1 SING N N 37 
A1H2R C19 C20 DOUB Y N 38 
A1H2R C21 C20 SING Y N 39 
A1H2R C21 F3  SING N N 40 
A1H2R C20 F2  SING N N 41 
A1H2R C4  H7  SING N N 42 
A1H2R C4  H6  SING N N 43 
A1H2R C6  H8  SING N N 44 
A1H2R C7  H9  SING N N 45 
A1H2R C8  H10 SING N N 46 
A1H2R C8  H11 SING N N 47 
A1H2R C10 H14 SING N N 48 
A1H2R C13 H19 SING N N 49 
A1H2R C17 H22 SING N N 50 
A1H2R C22 H24 SING N N 51 
A1H2R C1  H2  SING N N 52 
A1H2R C1  H3  SING N N 53 
A1H2R C1  H1  SING N N 54 
A1H2R C2  H4  SING N N 55 
A1H2R C3  H5  SING N N 56 
A1H2R C9  H12 SING N N 57 
A1H2R C9  H13 SING N N 58 
A1H2R C11 H15 SING N N 59 
A1H2R C12 H16 SING N N 60 
A1H2R C12 H17 SING N N 61 
A1H2R O4  H18 SING N N 62 
A1H2R O5  H20 SING N N 63 
A1H2R C14 H21 SING N N 64 
A1H2R 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 
A1H2R 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+/m1/s1" 
A1H2R InChIKey         InChI                1.06  FQJHFAPZNFNCEB-LUAKCRTLSA-N                                                                                                                                                                                                   
A1H2R 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"                                                                                                                                
A1H2R 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"                                                                                                                                         
A1H2R 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"                                                                                                                               
A1H2R 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           A1H2R 
_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~{S},4~{S})-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 
A1H2R "Create component" 2024-01-22 PDBE 
A1H2R "Initial release"  2025-01-29 RCSB 
# 
