data_A1H2Q
# 
_chem_comp.id                                    A1H2Q 
_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~{S})-3-fluoranyloxan-4-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                               "C23 H26 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                        558.938 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2Q 
_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        8RRA 
_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 
A1H2Q N1  N1  N  0 1 Y N N N N N -23.698 8.211  -3.626 -6.027 -0.306 0.028  N1  A1H2Q 1  
A1H2Q N3  N2  N  0 1 Y N N N N N -22.155 8.732  -5.028 -4.287 -1.492 -0.106 N3  A1H2Q 2  
A1H2Q C4  C1  C  0 1 N N N N N N -20.135 8.990  -3.561 -2.456 0.257  -0.348 C4  A1H2Q 3  
A1H2Q C5  C2  C  0 1 Y N N N N N -21.601 8.712  -3.769 -3.876 -0.222 -0.190 C5  A1H2Q 4  
A1H2Q C6  C3  C  0 1 Y N N N N N -22.569 8.304  -2.900 -4.986 0.548  -0.105 C6  A1H2Q 5  
A1H2Q C7  C4  C  0 1 N N S N N N -25.036 7.777  -3.209 -7.437 0.073  0.151  C7  A1H2Q 6  
A1H2Q C8  C5  C  0 1 N N N N N N -25.085 6.277  -2.951 -7.760 0.378  1.617  C8  A1H2Q 7  
A1H2Q C10 C6  C  0 1 N N N N N N -26.913 8.043  -1.623 -9.161 1.759  -0.493 C10 A1H2Q 8  
A1H2Q C13 C7  C  0 1 N N N N N N -20.154 5.927  -0.507 -0.996 -3.718 -0.655 C13 A1H2Q 9  
A1H2Q C15 C8  C  0 1 N N S N N N -17.512 8.103  -2.239 0.452  -0.151 -0.645 C15 A1H2Q 10 
A1H2Q C17 C9  C  0 1 Y N N N N N -12.730 8.992  -1.006 5.402  0.271  -0.119 C17 A1H2Q 11 
A1H2Q C20 C10 C  0 1 Y N N N N N -10.222 9.704  0.004  8.054  -0.195 0.541  C20 A1H2Q 12 
A1H2Q C21 C11 C  0 1 Y N N N N N -11.255 9.337  0.858  7.706  0.958  -0.146 C21 A1H2Q 13 
A1H2Q C22 C12 C  0 1 Y N N N N N -12.474 8.920  0.334  6.384  1.195  -0.478 C22 A1H2Q 14 
A1H2Q C1  C13 C  0 1 N N N N N N -17.992 11.712 -2.583 -0.168 2.197  2.098  C1  A1H2Q 15 
A1H2Q O1  O1  O  0 1 N N N N N N -17.731 10.326 -2.914 -0.248 1.684  0.766  O1  A1H2Q 16 
A1H2Q C2  C14 C  0 1 N N R N N N -18.203 9.381  -1.953 -0.181 0.259  0.688  C2  A1H2Q 17 
A1H2Q C3  C15 C  0 1 N N R N N N -19.679 9.247  -2.099 -1.594 -0.325 0.774  C3  A1H2Q 18 
A1H2Q C9  C16 C  0 1 N N N N N N -26.497 5.920  -2.468 -9.213 0.848  1.725  C9  A1H2Q 19 
A1H2Q O2  O2  O  0 1 N N N N N N -26.850 6.676  -1.296 -9.403 1.996  0.896  O2  A1H2Q 20 
A1H2Q C11 C17 C  0 1 N N R N N N -25.542 8.542  -2.032 -7.707 1.324  -0.691 C11 A1H2Q 21 
A1H2Q F1  F1  F  0 1 N N N N N N -25.710 9.772  -2.574 -7.485 1.037  -2.043 F1  A1H2Q 22 
A1H2Q N2  N3  N  0 1 Y N N N N N -23.425 8.384  -4.944 -5.567 -1.508 0.022  N2  A1H2Q 23 
A1H2Q O3  O3  O  0 1 N N N N N N -20.158 8.182  -1.240 -1.529 -1.746 0.637  O3  A1H2Q 24 
A1H2Q C12 C18 C  0 1 N N R N N N -19.535 6.886  -1.450 -0.989 -2.188 -0.610 C12 A1H2Q 25 
A1H2Q O4  O4  O  0 1 N N N N N N -21.489 5.736  -0.759 -2.344 -4.189 -0.638 O4  A1H2Q 26 
A1H2Q C14 C19 C  0 1 N N R N N N -18.037 7.029  -1.242 0.447  -1.679 -0.754 C14 A1H2Q 27 
A1H2Q O5  O5  O  0 1 N N N N N N -17.717 7.435  0.106  1.257  -2.233 0.286  O5  A1H2Q 28 
A1H2Q N4  N4  N  0 1 Y N N N N N -16.089 8.250  -2.136 1.831  0.340  -0.705 N4  A1H2Q 29 
A1H2Q N5  N5  N  0 1 Y N N N N N -15.332 7.981  -3.224 2.214  1.440  -1.251 N5  A1H2Q 30 
A1H2Q N6  N6  N  0 1 Y N N N N N -14.072 8.246  -2.881 3.487  1.581  -1.133 N6  A1H2Q 31 
A1H2Q C16 C20 C  0 1 Y N N N N N -14.027 8.641  -1.600 3.982  0.519  -0.473 C16 A1H2Q 32 
A1H2Q C18 C21 C  0 1 Y N N N N N -11.683 9.421  -1.836 5.760  -0.887 0.566  C18 A1H2Q 33 
A1H2Q C19 C22 C  0 1 Y N N N N N -10.447 9.781  -1.330 7.082  -1.115 0.893  C19 A1H2Q 34 
A1H2Q CL1 CL1 CL 0 0 N N N N N N -8.689  10.143 0.582  9.714  -0.488 0.955  CL1 A1H2Q 35 
A1H2Q F2  F2  F  0 1 N N N N N N -11.034 9.182  2.185  8.660  1.851  -0.490 F2  A1H2Q 36 
A1H2Q F3  F3  F  0 1 N N N N N N -13.448 8.549  1.176  6.044  2.318  -1.148 F3  A1H2Q 37 
A1H2Q C23 C23 C  0 1 Y N N N N N -15.307 8.669  -1.111 2.915  -0.283 -0.189 C23 A1H2Q 38 
A1H2Q H6  H1  H  0 1 N N N N N N -19.876 9.880  -4.153 -2.067 -0.071 -1.312 H6  A1H2Q 39 
A1H2Q H7  H2  H  0 1 N N N N N N -19.574 8.123  -3.939 -2.432 1.345  -0.297 H7  A1H2Q 40 
A1H2Q H8  H3  H  0 1 N N N N N N -22.453 8.098  -1.846 -5.031 1.626  -0.136 H8  A1H2Q 41 
A1H2Q H9  H4  H  0 1 N N N N N N -25.722 7.978  -4.045 -8.066 -0.745 -0.199 H9  A1H2Q 42 
A1H2Q H11 H5  H  0 1 N N N N N N -24.860 5.732  -3.880 -7.624 -0.524 2.215  H11 A1H2Q 43 
A1H2Q H10 H6  H  0 1 N N N N N N -24.348 6.007  -2.180 -7.095 1.161  1.982  H10 A1H2Q 44 
A1H2Q H14 H7  H  0 1 N N N N N N -27.616 8.186  -2.457 -9.828 0.972  -0.846 H14 A1H2Q 45 
A1H2Q H15 H8  H  0 1 N N N N N N -27.261 8.611  -0.748 -9.347 2.673  -1.057 H15 A1H2Q 46 
A1H2Q H18 H9  H  0 1 N N N N N N -19.636 4.961  -0.594 -0.503 -4.056 -1.566 H18 A1H2Q 47 
A1H2Q H19 H10 H  0 1 N N N N N N -20.039 6.313  0.516  -0.463 -4.109 0.212  H19 A1H2Q 48 
A1H2Q H23 H11 H  0 1 N N N N N N -17.774 7.777  -3.256 -0.122 0.275  -1.468 H23 A1H2Q 49 
A1H2Q H2  H12 H  0 1 N N N N N N -17.594 12.360 -3.377 -0.226 3.285  2.072  H2  A1H2Q 50 
A1H2Q H3  H13 H  0 1 N N N N N N -19.077 11.869 -2.491 -0.995 1.803  2.689  H3  A1H2Q 51 
A1H2Q H1  H14 H  0 1 N N N N N N -17.503 11.959 -1.629 0.777  1.894  2.548  H1  A1H2Q 52 
A1H2Q H4  H15 H  0 1 N N N N N N -17.961 9.715  -0.933 0.423  -0.123 1.511  H4  A1H2Q 53 
A1H2Q H5  H16 H  0 1 N N N N N N -20.140 10.192 -1.775 -2.033 -0.072 1.739  H5  A1H2Q 54 
A1H2Q H12 H17 H  0 1 N N N N N N -27.218 6.142  -3.269 -9.878 0.049  1.399  H12 A1H2Q 55 
A1H2Q H13 H18 H  0 1 N N N N N N -26.534 4.847  -2.228 -9.435 1.107  2.760  H13 A1H2Q 56 
A1H2Q H16 H19 H  0 1 N N N N N N -24.835 8.513  -1.190 -7.040 2.125  -0.374 H16 A1H2Q 57 
A1H2Q H17 H20 H  0 1 N N N N N N -19.718 6.550  -2.481 -1.596 -1.798 -1.427 H17 A1H2Q 58 
A1H2Q H20 H21 H  0 1 N N N N N N -21.844 5.116  -0.133 -2.424 -5.153 -0.665 H20 A1H2Q 59 
A1H2Q H21 H22 H  0 1 N N N N N N -17.550 6.070  -1.473 0.844  -1.978 -1.724 H21 A1H2Q 60 
A1H2Q H22 H23 H  0 1 N N N N N N -16.775 7.514  0.198  1.295  -3.199 0.282  H22 A1H2Q 61 
A1H2Q H24 H24 H  0 1 N N N N N N -11.847 9.472  -2.902 5.003  -1.607 0.842  H24 A1H2Q 62 
A1H2Q H25 H25 H  0 1 N N N N N N -9.666  10.121 -1.994 7.358  -2.013 1.424  H25 A1H2Q 63 
A1H2Q H26 H26 H  0 1 N N N N N N -15.625 8.962  -0.121 2.933  -1.225 0.339  H26 A1H2Q 64 
# 
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 
A1H2Q O1  C1  SING N N 1  
A1H2Q O1  C2  SING N N 2  
A1H2Q C2  C3  SING N N 3  
A1H2Q C4  C3  SING N N 4  
A1H2Q C4  C5  SING N N 5  
A1H2Q C6  C5  DOUB Y N 6  
A1H2Q C6  N1  SING Y N 7  
A1H2Q C7  N1  SING N N 8  
A1H2Q C8  C7  SING N N 9  
A1H2Q C8  C9  SING N N 10 
A1H2Q O2  C9  SING N N 11 
A1H2Q O2  C10 SING N N 12 
A1H2Q C11 C7  SING N N 13 
A1H2Q F1  C11 SING N N 14 
A1H2Q N1  N2  SING Y N 15 
A1H2Q N3  N2  DOUB Y N 16 
A1H2Q O3  C3  SING N N 17 
A1H2Q O3  C12 SING N N 18 
A1H2Q C13 C12 SING N N 19 
A1H2Q O4  C13 SING N N 20 
A1H2Q C14 C12 SING N N 21 
A1H2Q O5  C14 SING N N 22 
A1H2Q C2  C15 SING N N 23 
A1H2Q C15 N4  SING N N 24 
A1H2Q N4  N5  SING Y N 25 
A1H2Q N6  N5  DOUB Y N 26 
A1H2Q C16 N6  SING Y N 27 
A1H2Q C17 C16 SING N N 28 
A1H2Q C18 C17 DOUB Y N 29 
A1H2Q C19 C18 SING Y N 30 
A1H2Q C19 C20 DOUB Y N 31 
A1H2Q C20 CL1 SING N N 32 
A1H2Q C20 C21 SING Y N 33 
A1H2Q F2  C21 SING N N 34 
A1H2Q C17 C22 SING Y N 35 
A1H2Q F3  C22 SING N N 36 
A1H2Q C23 C16 DOUB Y N 37 
A1H2Q C5  N3  SING Y N 38 
A1H2Q C14 C15 SING N N 39 
A1H2Q C23 N4  SING Y N 40 
A1H2Q C10 C11 SING N N 41 
A1H2Q C21 C22 DOUB Y N 42 
A1H2Q C4  H6  SING N N 43 
A1H2Q C4  H7  SING N N 44 
A1H2Q C6  H8  SING N N 45 
A1H2Q C7  H9  SING N N 46 
A1H2Q C8  H11 SING N N 47 
A1H2Q C8  H10 SING N N 48 
A1H2Q C10 H14 SING N N 49 
A1H2Q C10 H15 SING N N 50 
A1H2Q C13 H18 SING N N 51 
A1H2Q C13 H19 SING N N 52 
A1H2Q C15 H23 SING N N 53 
A1H2Q C1  H2  SING N N 54 
A1H2Q C1  H3  SING N N 55 
A1H2Q C1  H1  SING N N 56 
A1H2Q C2  H4  SING N N 57 
A1H2Q C3  H5  SING N N 58 
A1H2Q C9  H12 SING N N 59 
A1H2Q C9  H13 SING N N 60 
A1H2Q C11 H16 SING N N 61 
A1H2Q C12 H17 SING N N 62 
A1H2Q O4  H20 SING N N 63 
A1H2Q C14 H21 SING N N 64 
A1H2Q O5  H22 SING N N 65 
A1H2Q C18 H24 SING N N 66 
A1H2Q C19 H25 SING N N 67 
A1H2Q C23 H26 SING N N 68 
# 
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 
A1H2Q InChI            InChI                1.06  "InChI=1S/C23H26ClF3N6O5/c1-36-23-17(6-11-7-32(30-28-11)16-4-5-37-10-14(16)25)38-18(9-34)22(35)21(23)33-8-15(29-31-33)12-2-3-13(24)20(27)19(12)26/h2-3,7-8,14,16-18,21-23,34-35H,4-6,9-10H2,1H3/t14-,16-,17+,18+,21-,22-,23-/m0/s1" 
A1H2Q InChIKey         InChI                1.06  KHEPZSBFTMHKBB-ZPKNRMJTSA-N                                                                                                                                                                                                         
A1H2Q SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2cn(nn2)[C@H]3CCOC[C@@H]3F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                    
A1H2Q SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2cn(nn2)[CH]3CCOC[CH]3F)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                              
A1H2Q 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]5CCOC[C@@H]5F"                                                                                                                                   
A1H2Q SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5CCOCC5F"                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1H2Q 
_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~{S})-3-fluoranyloxan-4-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 
A1H2Q "Create component" 2024-01-22 PDBE 
A1H2Q "Initial release"  2025-01-29 RCSB 
# 
