data_A1H2N
# 
_chem_comp.id                                    A1H2N 
_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]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 Cl F2 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                        526.921 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2N 
_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        8RRE 
_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 
A1H2N N1  N1  N  0 1 Y N N N N N -22.879 8.381  -3.031 -6.556 0.375  0.197  N1  A1H2N 1  
A1H2N N3  N2  N  0 1 Y N N N N N -21.348 8.860  -4.457 -4.907 -0.933 0.040  N3  A1H2N 2  
A1H2N C4  C1  C  0 1 N N N N N N -25.389 8.566  -3.354 -8.997 -0.239 0.136  C4  A1H2N 3  
A1H2N C5  C2  C  0 1 Y N N N N N -20.800 8.916  -3.214 -4.409 0.304  -0.062 C5  A1H2N 4  
A1H2N C6  C3  C  0 1 N N N N N N -19.345 9.249  -2.998 -2.961 0.680  -0.250 C6  A1H2N 5  
A1H2N C7  C4  C  0 1 N N R N N N -18.908 9.469  -1.533 -2.121 0.046  0.861  C7  A1H2N 6  
A1H2N C8  C5  C  0 1 N N R N N N -17.367 9.623  -1.354 -0.673 0.527  0.743  C8  A1H2N 7  
A1H2N C10 C6  C  0 1 Y N N N N N -13.223 8.728  -0.908 3.475  0.479  -0.500 C10 A1H2N 8  
A1H2N C13 C7  C  0 1 Y N N N N N -9.655  9.615  -0.472 6.476  -1.357 0.830  C13 A1H2N 9  
A1H2N C15 C8  C  0 1 Y N N N N N -10.546 9.163  1.691  7.226  0.662  -0.233 C15 A1H2N 10 
A1H2N C17 C9  C  0 1 Y N N N N N -14.492 8.746  -0.454 2.360  -0.246 -0.195 C17 A1H2N 11 
A1H2N C20 C10 C  0 1 N N N N N N -19.386 6.162  0.058  -1.794 -3.391 -0.551 C20 A1H2N 12 
A1H2N C21 C11 C  0 1 N N R N N N -17.280 7.238  -0.654 -0.212 -1.461 -0.692 C21 A1H2N 13 
A1H2N C22 C12 C  0 1 Y N N N N N -21.757 8.557  -2.337 -5.459 1.152  0.038  C22 A1H2N 14 
A1H2N C1  C13 C  0 1 N N N N N N -24.263 6.486  -2.309 -8.144 1.690  1.608  C1  A1H2N 15 
A1H2N C2  C14 C  0 1 N N N N N N -24.224 7.986  -2.536 -7.932 0.855  0.343  C2  A1H2N 16 
A1H2N C3  C15 C  0 1 N N N N N N -24.875 8.699  -1.338 -8.509 1.499  -0.932 C3  A1H2N 17 
A1H2N O1  O1  O  0 1 N N N N N N -25.928 9.231  -2.179 -8.993 0.178  -1.244 O1  A1H2N 18 
A1H2N N2  N3  N  0 1 Y N N N N N -22.643 8.538  -4.338 -6.182 -0.856 0.192  N2  A1H2N 19 
A1H2N C9  C16 C  0 1 N N S N N N -16.688 8.300  -1.585 -0.096 0.063  -0.599 C9  A1H2N 20 
A1H2N N4  N4  N  0 1 Y N N N N N -15.250 8.407  -1.481 1.313  0.454  -0.688 N4  A1H2N 21 
A1H2N N5  N5  N  0 1 Y N N N N N -14.490 8.110  -2.549 1.763  1.521  -1.248 N5  A1H2N 22 
A1H2N N6  N6  N  0 1 Y N N N N N -13.251 8.297  -2.207 3.045  1.571  -1.156 N6  A1H2N 23 
A1H2N C11 C17 C  0 1 Y N N N N N -11.947 9.008  -0.235 4.881  0.135  -0.168 C11 A1H2N 24 
A1H2N C12 C18 C  0 1 Y N N N N N -10.858 9.374  -1.023 5.168  -1.040 0.522  C12 A1H2N 25 
A1H2N C14 C19 C  0 1 Y N N N N N -9.482  9.534  0.863  7.503  -0.510 0.454  C14 A1H2N 26 
A1H2N CL1 CL1 CL 0 0 N N N N N N -7.945  9.934  1.417  9.146  -0.915 0.844  CL1 A1H2N 27 
A1H2N F1  F1  F  0 1 N N N N N N -10.436 9.073  3.059  8.233  1.485  -0.598 F1  A1H2N 28 
A1H2N C16 C20 C  0 1 Y N N N N N -11.764 8.912  1.126  5.918  0.988  -0.546 C16 A1H2N 29 
A1H2N F2  F2  F  0 1 N N N N N N -12.800 8.579  1.887  5.646  2.130  -1.215 F2  A1H2N 30 
A1H2N O2  O2  O  0 1 N N N N N N -16.832 10.548 -2.276 -0.636 1.954  0.811  O2  A1H2N 31 
A1H2N C18 C21 C  0 1 N N N N N N -17.009 11.911 -1.897 -0.495 2.469  2.136  C18 A1H2N 32 
A1H2N O3  O3  O  0 1 N N N N N N -19.392 8.400  -0.664 -2.161 -1.377 0.735  O3  A1H2N 33 
A1H2N C19 C22 C  0 1 N N R N N N -18.774 7.128  -0.900 -1.679 -1.866 -0.519 C19 A1H2N 34 
A1H2N O4  O4  O  0 1 N N N N N N -20.795 5.960  -0.249 -3.173 -3.765 -0.506 O4  A1H2N 35 
A1H2N O5  O5  O  0 1 N N N N N N -16.968 7.526  0.688  0.575  -2.064 0.338  O5  A1H2N 36 
A1H2N H7  H1  H  0 1 N N N N N N -26.058 7.802  -3.777 -8.625 -1.252 0.292  H7  A1H2N 37 
A1H2N H6  H2  H  0 1 N N N N N N -25.072 9.257  -4.149 -9.936 -0.045 0.655  H6  A1H2N 38 
A1H2N H8  H3  H  0 1 N N N N N N -18.747 8.421  -3.406 -2.615 0.319  -1.218 H8  A1H2N 39 
A1H2N H9  H4  H  0 1 N N N N N N -19.125 10.171 -3.556 -2.859 1.764  -0.208 H9  A1H2N 40 
A1H2N H10 H5  H  0 1 N N N N N N -19.364 10.413 -1.199 -2.523 0.336  1.831  H10 A1H2N 41 
A1H2N H11 H6  H  0 1 N N N N N N -17.169 9.952  -0.323 -0.082 0.107  1.558  H11 A1H2N 42 
A1H2N H14 H7  H  0 1 N N N N N N -8.820  9.876  -1.105 6.697  -2.266 1.369  H14 A1H2N 43 
A1H2N H15 H8  H  0 1 N N N N N N -14.822 8.988  0.546  2.322  -1.187 0.333  H15 A1H2N 44 
A1H2N H20 H9  H  0 1 N N N N N N -18.859 5.199  -0.013 -1.345 -3.770 -1.468 H20 A1H2N 45 
A1H2N H21 H10 H  0 1 N N N N N N -19.292 6.557  1.080  -1.276 -3.813 0.310  H21 A1H2N 46 
A1H2N H23 H11 H  0 1 N N N N N N -16.828 6.273  -0.927 0.145  -1.795 -1.666 H23 A1H2N 47 
A1H2N H25 H12 H  0 1 N N N N N N -21.637 8.435  -1.271 -5.428 2.230  -0.002 H25 A1H2N 48 
A1H2N H1  H13 H  0 1 N N N N N N -23.798 5.973  -3.164 -8.114 1.040  2.482  H1  A1H2N 49 
A1H2N H2  H14 H  0 1 N N N N N N -23.711 6.240  -1.390 -7.355 2.439  1.684  H2  A1H2N 50 
A1H2N H3  H15 H  0 1 N N N N N N -25.308 6.158  -2.208 -9.112 2.188  1.557  H3  A1H2N 51 
A1H2N H5  H16 H  0 1 N N N N N N -25.235 8.014  -0.557 -9.299 2.225  -0.740 H5  A1H2N 52 
A1H2N H4  H17 H  0 1 N N N N N N -24.238 9.472  -0.883 -7.749 1.867  -1.621 H4  A1H2N 53 
A1H2N H12 H18 H  0 1 N N N N N N -16.928 7.990  -2.613 -0.656 0.522  -1.414 H12 A1H2N 54 
A1H2N H13 H19 H  0 1 N N N N N N -10.982 9.466  -2.092 4.368  -1.703 0.817  H13 A1H2N 55 
A1H2N H17 H20 H  0 1 N N N N N N -16.567 12.565 -2.663 -1.336 2.139  2.746  H17 A1H2N 56 
A1H2N H18 H21 H  0 1 N N N N N N -18.083 12.129 -1.804 0.435  2.103  2.571  H18 A1H2N 57 
A1H2N H16 H22 H  0 1 N N N N N N -16.513 12.090 -0.932 -0.475 3.558  2.102  H16 A1H2N 58 
A1H2N H19 H23 H  0 1 N N N N N N -18.953 6.794  -1.933 -2.271 -1.439 -1.328 H19 A1H2N 59 
A1H2N H22 H24 H  0 1 N N N N N N -21.169 5.343  0.369  -3.322 -4.720 -0.523 H22 A1H2N 60 
A1H2N H24 H25 H  0 1 N N N N N N -16.025 7.584  0.789  0.544  -3.030 0.342  H24 A1H2N 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 
A1H2N C1  C2  SING N N 1  
A1H2N C3  C2  SING N N 2  
A1H2N O1  C3  SING N N 3  
A1H2N O1  C4  SING N N 4  
A1H2N C2  N1  SING N N 5  
A1H2N N1  N2  SING Y N 6  
A1H2N N3  N2  DOUB Y N 7  
A1H2N C5  N3  SING Y N 8  
A1H2N C6  C5  SING N N 9  
A1H2N C6  C7  SING N N 10 
A1H2N C8  C7  SING N N 11 
A1H2N C8  C9  SING N N 12 
A1H2N C9  N4  SING N N 13 
A1H2N N4  N5  SING Y N 14 
A1H2N N6  N5  DOUB Y N 15 
A1H2N C10 N6  SING Y N 16 
A1H2N C11 C10 SING N N 17 
A1H2N C12 C11 DOUB Y N 18 
A1H2N C13 C12 SING Y N 19 
A1H2N C13 C14 DOUB Y N 20 
A1H2N C14 CL1 SING N N 21 
A1H2N C14 C15 SING Y N 22 
A1H2N F1  C15 SING N N 23 
A1H2N C11 C16 SING Y N 24 
A1H2N F2  C16 SING N N 25 
A1H2N C17 C10 DOUB Y N 26 
A1H2N O2  C8  SING N N 27 
A1H2N O2  C18 SING N N 28 
A1H2N O3  C7  SING N N 29 
A1H2N O3  C19 SING N N 30 
A1H2N C20 C19 SING N N 31 
A1H2N O4  C20 SING N N 32 
A1H2N C21 C19 SING N N 33 
A1H2N O5  C21 SING N N 34 
A1H2N C22 C5  DOUB Y N 35 
A1H2N C4  C2  SING N N 36 
A1H2N C22 N1  SING Y N 37 
A1H2N C21 C9  SING N N 38 
A1H2N C17 N4  SING Y N 39 
A1H2N C15 C16 DOUB Y N 40 
A1H2N C4  H7  SING N N 41 
A1H2N C4  H6  SING N N 42 
A1H2N C6  H8  SING N N 43 
A1H2N C6  H9  SING N N 44 
A1H2N C7  H10 SING N N 45 
A1H2N C8  H11 SING N N 46 
A1H2N C13 H14 SING N N 47 
A1H2N C17 H15 SING N N 48 
A1H2N C20 H20 SING N N 49 
A1H2N C20 H21 SING N N 50 
A1H2N C21 H23 SING N N 51 
A1H2N C22 H25 SING N N 52 
A1H2N C1  H1  SING N N 53 
A1H2N C1  H2  SING N N 54 
A1H2N C1  H3  SING N N 55 
A1H2N C3  H5  SING N N 56 
A1H2N C3  H4  SING N N 57 
A1H2N C9  H12 SING N N 58 
A1H2N C12 H13 SING N N 59 
A1H2N C18 H17 SING N N 60 
A1H2N C18 H18 SING N N 61 
A1H2N C18 H16 SING N N 62 
A1H2N C19 H19 SING N N 63 
A1H2N O4  H22 SING N N 64 
A1H2N O5  H24 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 
A1H2N InChI            InChI                1.06  "InChI=1S/C22H25ClF2N6O5/c1-22(9-35-10-22)31-6-11(26-29-31)5-15-21(34-2)19(20(33)16(8-32)36-15)30-7-14(27-28-30)12-3-4-13(23)18(25)17(12)24/h3-4,6-7,15-16,19-21,32-33H,5,8-10H2,1-2H3/t15-,16-,19+,20+,21+/m1/s1" 
A1H2N InChIKey         InChI                1.06  WMFONDPCPKDUFU-QANQIFJLSA-N                                                                                                                                                                                        
A1H2N SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2cn(nn2)C3(C)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                            
A1H2N SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2cn(nn2)C3(C)COC3)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                   
A1H2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(COC1)n2cc(nn2)C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC"                                                                                                                          
A1H2N SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(COC1)n2cc(nn2)CC3C(C(C(C(O3)CO)O)n4cc(nn4)c5ccc(c(c5F)F)Cl)OC"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H2N 
_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]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]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 
A1H2N "Create component" 2024-01-22 PDBE 
A1H2N "Initial release"  2025-01-29 RCSB 
# 
