data_A1H2L
# 
_chem_comp.id                                    A1H2L 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 Cl F4 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                        562.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2L 
_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        8RRG 
_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 
A1H2L N1  N1  N  0 1 Y N N N N N -23.047 8.467  -3.078 -5.949 -0.141 0.011  N1  A1H2L 1  
A1H2L N3  N2  N  0 1 Y N N N N N -21.551 9.004  -4.427 -4.177 -1.267 -0.205 N3  A1H2L 2  
A1H2L C4  C1  C  0 1 N N N N N N -19.464 9.127  -3.009 -2.407 0.547  -0.432 C4  A1H2L 3  
A1H2L C5  C2  C  0 1 Y N N N N N -20.947 8.889  -3.218 -3.807 0.018  -0.257 C5  A1H2L 4  
A1H2L C6  C3  C  0 1 Y N N N N N -21.946 8.508  -2.335 -4.938 0.749  -0.122 C6  A1H2L 5  
A1H2L C7  C4  C  0 1 N N N N N N -24.393 8.062  -2.580 -7.365 0.189  0.185  C7  A1H2L 6  
A1H2L C8  C5  C  0 1 N N N N N N -24.821 8.622  -1.274 -8.315 -1.001 -0.056 C8  A1H2L 7  
A1H2L C10 C6  C  0 1 N N N N N N -24.510 6.546  -2.630 -7.777 1.466  -0.551 C10 A1H2L 8  
A1H2L C13 C7  C  0 1 N N R N N N -17.313 7.214  -0.726 0.545  -1.281 -0.965 C13 A1H2L 9  
A1H2L C15 C8  C  0 1 Y N N N N N -13.276 8.702  -1.024 4.015  1.018  -0.698 C15 A1H2L 10 
A1H2L C17 C9  C  0 1 Y N N N N N -10.901 9.394  -1.182 6.392  1.770  -0.736 C17 A1H2L 11 
A1H2L C20 C10 C  0 1 Y N N N N N -10.594 9.224  1.569  7.201  -0.557 0.543  C20 A1H2L 12 
A1H2L C21 C11 C  0 1 Y N N N N N -11.817 8.932  0.992  5.861  -0.363 0.255  C21 A1H2L 13 
A1H2L C22 C12 C  0 1 Y N N N N N -14.562 8.820  -0.528 2.981  0.170  -0.422 C22 A1H2L 14 
A1H2L C1  C13 C  0 1 N N N N N N -17.241 11.884 -1.927 -0.119 2.482  2.021  C1  A1H2L 15 
A1H2L O1  O1  O  0 1 N N N N N N -17.059 10.532 -2.337 -0.219 2.009  0.676  O1  A1H2L 16 
A1H2L C2  C14 C  0 1 N N R N N N -17.530 9.550  -1.415 -0.109 0.589  0.550  C2  A1H2L 17 
A1H2L C3  C15 C  0 1 N N R N N N -19.053 9.378  -1.551 -1.500 -0.042 0.650  C3  A1H2L 18 
A1H2L O2  O2  O  0 1 N N N N N N -25.973 9.237  -1.951 -8.189 -1.241 1.360  O2  A1H2L 19 
A1H2L C9  C16 C  0 1 N N N N N N -25.539 8.726  -3.257 -7.843 0.129  1.648  C9  A1H2L 20 
A1H2L F1  F1  F  0 1 N N N N N N -24.357 6.126  -3.926 -9.070 1.832  -0.162 F1  A1H2L 21 
A1H2L F2  F2  F  0 1 N N N N N N -23.519 5.992  -1.865 -6.885 2.495  -0.231 F2  A1H2L 22 
A1H2L N2  N3  N  0 1 Y N N N N N -22.836 8.731  -4.331 -5.452 -1.327 -0.048 N2  A1H2L 23 
A1H2L O3  O3  O  0 1 N N N N N N -19.485 8.312  -0.703 -1.395 -1.458 0.465  O3  A1H2L 24 
A1H2L C11 C17 C  0 1 N N R N N N -18.828 7.051  -0.883 -0.871 -1.842 -0.807 C11 A1H2L 25 
A1H2L C12 C18 C  0 1 N N N N N N -19.386 6.053  0.121  -0.829 -3.368 -0.902 C12 A1H2L 26 
A1H2L O4  O4  O  0 1 N N N N N N -20.774 5.849  -0.144 -2.161 -3.884 -0.872 O4  A1H2L 27 
A1H2L O5  O5  O  0 1 N N N N N N -17.016 7.553  0.631  1.394  -1.841 0.039  O5  A1H2L 28 
A1H2L C14 C19 C  0 1 N N S N N N -16.794 8.289  -1.689 0.504  0.242  -0.809 C14 A1H2L 29 
A1H2L N4  N4  N  0 1 Y N N N N N -15.358 8.393  -1.500 1.865  0.779  -0.885 N4  A1H2L 30 
A1H2L N5  N5  N  0 1 Y N N N N N -14.671 8.067  -2.555 2.201  1.908  -1.401 N5  A1H2L 31 
A1H2L N6  N6  N  0 1 Y N N N N N -13.401 8.236  -2.284 3.470  2.089  -1.304 N6  A1H2L 32 
A1H2L C16 C20 C  0 1 Y N N N N N -11.973 9.016  -0.382 5.451  0.804  -0.387 C16 A1H2L 33 
A1H2L C18 C21 C  0 1 Y N N N N N -9.678  9.681  -0.606 7.726  1.569  -0.445 C18 A1H2L 34 
A1H2L C19 C22 C  0 1 Y N N N N N -9.525  9.598  0.768  8.132  0.409  0.193  C19 A1H2L 35 
A1H2L CL1 CL1 CL 0 0 N N N N N N -7.927  9.987  1.495  9.811  0.163  0.556  CL1 A1H2L 36 
A1H2L F3  F3  F  0 1 N N N N N N -10.479 9.123  2.951  7.602  -1.687 1.165  F3  A1H2L 37 
A1H2L F4  F4  F  0 1 N N N N N N -12.869 8.565  1.819  4.953  -1.304 0.595  F4  A1H2L 38 
A1H2L H7  H1  H  0 1 N N N N N N -18.921 8.241  -3.370 -2.031 0.263  -1.415 H7  A1H2L 39 
A1H2L H6  H2  H  0 1 N N N N N N -19.171 10.005 -3.603 -2.416 1.634  -0.347 H6  A1H2L 40 
A1H2L H8  H3  H  0 1 N N N N N N -21.851 8.293  -1.281 -5.018 1.826  -0.121 H8  A1H2L 41 
A1H2L H10 H4  H  0 1 N N N N N N -25.088 7.865  -0.521 -9.318 -0.708 -0.366 H10 A1H2L 42 
A1H2L H9  H5  H  0 1 N N N N N N -24.115 9.342  -0.836 -7.888 -1.787 -0.678 H9  A1H2L 43 
A1H2L H13 H6  H  0 1 N N N N N N -25.500 6.261  -2.246 -7.757 1.288  -1.626 H13 A1H2L 44 
A1H2L H18 H7  H  0 1 N N N N N N -16.833 6.258  -0.983 0.930  -1.537 -1.952 H18 A1H2L 45 
A1H2L H21 H8  H  0 1 N N N N N N -11.024 9.463  -2.253 6.079  2.674  -1.237 H21 A1H2L 46 
A1H2L H23 H9  H  0 1 N N N N N N -14.856 9.183  0.446  3.042  -0.791 0.067  H23 A1H2L 47 
A1H2L H2  H10 H  0 1 N N N N N N -16.848 12.559 -2.702 -0.916 2.044  2.621  H2  A1H2L 48 
A1H2L H3  H11 H  0 1 N N N N N N -18.313 12.081 -1.779 0.847  2.196  2.436  H3  A1H2L 49 
A1H2L H1  H12 H  0 1 N N N N N N -16.703 12.056 -0.983 -0.212 3.568  2.031  H1  A1H2L 50 
A1H2L H4  H13 H  0 1 N N N N N N -17.311 9.873  -0.386 0.526  0.201  1.347  H4  A1H2L 51 
A1H2L H5  H14 H  0 1 N N N N N N -19.527 10.315 -1.224 -1.924 0.166  1.633  H5  A1H2L 52 
A1H2L H11 H15 H  0 1 N N N N N N -25.251 9.506  -3.977 -7.041 0.237  2.378  H11 A1H2L 53 
A1H2L H12 H16 H  0 1 N N N N N N -26.249 8.033  -3.732 -8.702 0.766  1.858  H12 A1H2L 54 
A1H2L H14 H17 H  0 1 N N N N N N -19.030 6.673  -1.896 -1.509 -1.446 -1.597 H14 A1H2L 55 
A1H2L H15 H18 H  0 1 N N N N N N -18.849 5.098  0.028  -0.347 -3.661 -1.835 H15 A1H2L 56 
A1H2L H16 H19 H  0 1 N N N N N N -19.260 6.447  1.140  -0.265 -3.769 -0.060 H16 A1H2L 57 
A1H2L H17 H20 H  0 1 N N N N N N -21.128 5.226  0.480  -2.211 -4.848 -0.929 H17 A1H2L 58 
A1H2L H19 H21 H  0 1 N N N N N N -17.347 6.874  1.207  1.465  -2.805 0.001  H19 A1H2L 59 
A1H2L H20 H22 H  0 1 N N N N N N -17.007 7.966  -2.719 -0.102 0.674  -1.606 H20 A1H2L 60 
A1H2L H22 H23 H  0 1 N N N N N N -8.843  9.970  -1.227 8.456  2.318  -0.715 H22 A1H2L 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 
A1H2L N3  N2  DOUB Y N 1  
A1H2L N3  C5  SING Y N 2  
A1H2L N2  N1  SING Y N 3  
A1H2L F1  C10 SING N N 4  
A1H2L C9  C7  SING N N 5  
A1H2L C9  O2  SING N N 6  
A1H2L C5  C4  SING N N 7  
A1H2L C5  C6  DOUB Y N 8  
A1H2L N1  C7  SING N N 9  
A1H2L N1  C6  SING Y N 10 
A1H2L C4  C3  SING N N 11 
A1H2L C10 C7  SING N N 12 
A1H2L C10 F2  SING N N 13 
A1H2L C7  C8  SING N N 14 
A1H2L N5  N6  DOUB Y N 15 
A1H2L N5  N4  SING Y N 16 
A1H2L O1  C1  SING N N 17 
A1H2L O1  C2  SING N N 18 
A1H2L N6  C15 SING Y N 19 
A1H2L O2  C8  SING N N 20 
A1H2L C14 N4  SING N N 21 
A1H2L C14 C2  SING N N 22 
A1H2L C14 C13 SING N N 23 
A1H2L C3  C2  SING N N 24 
A1H2L C3  O3  SING N N 25 
A1H2L N4  C22 SING Y N 26 
A1H2L C17 C18 DOUB Y N 27 
A1H2L C17 C16 SING Y N 28 
A1H2L C15 C22 DOUB Y N 29 
A1H2L C15 C16 SING N N 30 
A1H2L C11 C13 SING N N 31 
A1H2L C11 O3  SING N N 32 
A1H2L C11 C12 SING N N 33 
A1H2L C13 O5  SING N N 34 
A1H2L C18 C19 SING Y N 35 
A1H2L C16 C21 DOUB Y N 36 
A1H2L O4  C12 SING N N 37 
A1H2L C19 CL1 SING N N 38 
A1H2L C19 C20 DOUB Y N 39 
A1H2L C21 C20 SING Y N 40 
A1H2L C21 F4  SING N N 41 
A1H2L C20 F3  SING N N 42 
A1H2L C4  H7  SING N N 43 
A1H2L C4  H6  SING N N 44 
A1H2L C6  H8  SING N N 45 
A1H2L C8  H10 SING N N 46 
A1H2L C8  H9  SING N N 47 
A1H2L C10 H13 SING N N 48 
A1H2L C13 H18 SING N N 49 
A1H2L C17 H21 SING N N 50 
A1H2L C22 H23 SING N N 51 
A1H2L C1  H2  SING N N 52 
A1H2L C1  H3  SING N N 53 
A1H2L C1  H1  SING N N 54 
A1H2L C2  H4  SING N N 55 
A1H2L C3  H5  SING N N 56 
A1H2L C9  H11 SING N N 57 
A1H2L C9  H12 SING N N 58 
A1H2L C11 H14 SING N N 59 
A1H2L C12 H15 SING N N 60 
A1H2L C12 H16 SING N N 61 
A1H2L O4  H17 SING N N 62 
A1H2L O5  H19 SING N N 63 
A1H2L C14 H20 SING N N 64 
A1H2L C18 H22 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 
A1H2L InChI            InChI                1.06  "InChI=1S/C22H23ClF4N6O5/c1-36-20-14(4-10-5-33(31-28-10)22(21(26)27)8-37-9-22)38-15(7-34)19(35)18(20)32-6-13(29-30-32)11-2-3-12(23)17(25)16(11)24/h2-3,5-6,14-15,18-21,34-35H,4,7-9H2,1H3/t14-,15-,18+,19+,20+/m1/s1" 
A1H2L InChIKey         InChI                1.06  NJTGWKIRARSPLL-XEGUMIITSA-N                                                                                                                                                                                           
A1H2L SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2cn(nn2)C3(COC3)C(F)F)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                           
A1H2L SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2cn(nn2)C3(COC3)C(F)F)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                  
A1H2L 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)C5(COC5)C(F)F"                                                                                                                          
A1H2L SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)C(F)F"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H2L 
_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})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-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 
A1H2L "Create component" 2024-01-22 PDBE 
A1H2L "Initial release"  2025-01-29 RCSB 
# 
