data_A1H2T
# 
_chem_comp.id                                    A1H2T 
_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})-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                     A1H2T 
_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        8RR7 
_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 
A1H2T N1  N1  N  0 1 Y N N N N N -22.712 8.460  -2.835 -6.040 -0.357 -0.259 N1  A1H2T 1  
A1H2T N3  N2  N  0 1 Y N N N N N -21.222 9.171  -4.145 -4.294 -1.542 -0.235 N3  A1H2T 2  
A1H2T C4  C1  C  0 1 N N N N N N -19.133 9.013  -2.689 -2.461 0.189  -0.576 C4  A1H2T 3  
A1H2T C5  C2  C  0 1 Y N N N N N -20.610 8.870  -2.973 -3.884 -0.282 -0.420 C5  A1H2T 4  
A1H2T C6  C3  C  0 1 Y N N N N N -21.587 8.397  -2.124 -4.998 0.486  -0.440 C6  A1H2T 5  
A1H2T C7  C4  C  0 1 N N R N N N -24.120 8.110  -2.538 -7.454 0.024  -0.208 C7  A1H2T 6  
A1H2T C8  C5  C  0 1 N N N N N N -24.565 8.755  -1.227 -7.704 1.193  -1.167 C8  A1H2T 7  
A1H2T C10 C6  C  0 1 N N N N N N -25.710 6.223  -2.079 -9.273 0.930  1.241  C10 A1H2T 8  
A1H2T C13 C7  C  0 1 N N N N N N -19.344 6.061  0.578  -0.980 -3.789 -0.477 C13 A1H2T 9  
A1H2T C15 C8  C  0 1 N N S N N N -16.584 8.156  -1.141 0.456  -0.228 -0.745 C15 A1H2T 10 
A1H2T C17 C9  C  0 1 Y N N N N N -11.779 8.905  0.175  5.388  0.262  -0.116 C17 A1H2T 11 
A1H2T C20 C10 C  0 1 Y N N N N N -9.376  9.536  1.388  8.022  -0.139 0.647  C20 A1H2T 12 
A1H2T C21 C11 C  0 1 Y N N N N N -10.465 9.154  2.164  7.690  0.956  -0.133 C21 A1H2T 13 
A1H2T C22 C12 C  0 1 Y N N N N N -11.668 8.839  1.556  6.377  1.158  -0.522 C22 A1H2T 14 
A1H2T C1  C13 C  0 1 N N N N N N -16.806 11.777 -1.485 -0.250 2.356  1.753  C1  A1H2T 15 
A1H2T O1  O1  O  0 1 N N N N N N -16.761 10.431 -1.952 -0.293 1.724  0.472  O1  A1H2T 16 
A1H2T C2  C14 C  0 1 N N R N N N -17.300 9.499  -1.012 -0.220 0.298  0.525  C2  A1H2T 17 
A1H2T C3  C15 C  0 1 N N R N N N -18.812 9.338  -1.221 -1.632 -0.284 0.620  C3  A1H2T 18 
A1H2T C9  C16 C  0 1 N N N N N N -25.972 8.294  -0.843 -9.165 1.635  -1.049 C9  A1H2T 19 
A1H2T O2  O2  O  0 1 N N N N N N -26.034 6.863  -0.841 -9.444 1.997  0.305  O2  A1H2T 20 
A1H2T C11 C17 C  0 1 N N R N N N -24.283 6.593  -2.492 -7.817 0.459  1.215  C11 A1H2T 21 
A1H2T F1  F1  F  0 1 N N N N N N -23.389 6.077  -1.584 -6.979 1.508  1.611  F1  A1H2T 22 
A1H2T N2  N3  N  0 1 Y N N N N N -22.505 8.912  -4.037 -5.577 -1.553 -0.145 N2  A1H2T 23 
A1H2T O3  O3  O  0 1 N N N N N N -19.300 8.313  -0.333 -1.560 -1.712 0.614  O3  A1H2T 24 
A1H2T C12 C18 C  0 1 N N R N N N -18.682 7.009  -0.410 -0.980 -2.262 -0.570 C12 A1H2T 25 
A1H2T O4  O4  O  0 1 N N N N N N -20.694 5.835  0.167  -2.327 -4.265 -0.460 O4  A1H2T 26 
A1H2T C14 C19 C  0 1 N N R N N N -17.174 7.116  -0.185 0.459  -1.759 -0.713 C14 A1H2T 27 
A1H2T O5  O5  O  0 1 N N N N N N -16.897 7.494  1.174  1.235  -2.212 0.398  O5  A1H2T 28 
A1H2T N4  N4  N  0 1 Y N N N N N -15.120 8.297  -0.986 1.835  0.264  -0.806 N4  A1H2T 29 
A1H2T N5  N5  N  0 1 Y N N N N N -14.441 7.972  -2.048 2.231  1.316  -1.431 N5  A1H2T 30 
A1H2T N6  N6  N  0 1 Y N N N N N -13.174 8.136  -1.773 3.500  1.473  -1.290 N6  A1H2T 31 
A1H2T C16 C20 C  0 1 Y N N N N N -13.061 8.576  -0.502 3.978  0.472  -0.530 C16 A1H2T 32 
A1H2T C18 C21 C  0 1 Y N N N N N -10.692 9.287  -0.598 5.729  -0.835 0.673  C18 A1H2T 33 
A1H2T C19 C22 C  0 1 Y N N N N N -9.492  9.603  0.010  7.042  -1.030 1.050  C19 A1H2T 34 
A1H2T CL1 CL1 CL 0 0 N N N N N N -7.800  9.962  2.146  9.670  -0.388 1.132  CL1 A1H2T 35 
A1H2T F2  F2  F  0 1 N N N N N N -10.392 9.069  3.549  8.649  1.829  -0.514 F2  A1H2T 36 
A1H2T F3  F3  F  0 1 N N N N N N -12.746 8.458  2.351  6.054  2.220  -1.292 F3  A1H2T 37 
A1H2T C23 C23 C  0 1 Y N N N N N -14.334 8.695  0.010  2.905  -0.309 -0.210 C23 A1H2T 38 
A1H2T H1  H1  H  0 1 N N N N N N -18.636 8.067  -2.951 -2.041 -0.222 -1.495 H1  A1H2T 39 
A1H2T H2  H2  H  0 1 N N N N N N -18.736 9.823  -3.318 -2.441 1.278  -0.624 H2  A1H2T 40 
A1H2T H3  H3  H  0 1 N N N N N N -21.467 8.052  -1.108 -5.045 1.557  -0.573 H3  A1H2T 41 
A1H2T H4  H4  H  0 1 N N N N N N -24.758 8.499  -3.345 -8.071 -0.826 -0.498 H4  A1H2T 42 
A1H2T H5  H5  H  0 1 N N N N N N -23.863 8.471  -0.429 -7.050 2.024  -0.906 H5  A1H2T 43 
A1H2T H6  H6  H  0 1 N N N N N N -24.564 9.849  -1.345 -7.501 0.875  -2.190 H6  A1H2T 44 
A1H2T H7  H7  H  0 1 N N N N N N -26.414 6.554  -2.857 -9.524 1.281  2.242  H7  A1H2T 45 
A1H2T H8  H8  H  0 1 N N N N N N -25.784 5.132  -1.957 -9.928 0.101  0.971  H8  A1H2T 46 
A1H2T H9  H9  H  0 1 N N N N N N -18.798 5.106  0.596  -0.459 -4.206 -1.339 H9  A1H2T 47 
A1H2T H10 H10 H  0 1 N N N N N N -19.334 6.508  1.583  -0.474 -4.097 0.438  H10 A1H2T 48 
A1H2T H11 H11 H  0 1 N N N N N N -16.773 7.792  -2.162 -0.093 0.119  -1.621 H11 A1H2T 49 
A1H2T H12 H12 H  0 1 N N N N N N -16.379 12.445 -2.248 -0.310 3.437  1.627  H12 A1H2T 50 
A1H2T H13 H13 H  0 1 N N N N N N -17.850 12.063 -1.290 -1.090 2.013  2.356  H13 A1H2T 51 
A1H2T H14 H14 H  0 1 N N N N N N -16.223 11.862 -0.556 0.685  2.100  2.253  H14 A1H2T 52 
A1H2T H15 H15 H  0 1 N N N N N N -17.137 9.876  0.009  0.359  -0.005 1.397  H15 A1H2T 53 
A1H2T H16 H16 H  0 1 N N N N N N -19.294 10.294 -0.971 -2.103 0.052  1.544  H16 A1H2T 54 
A1H2T H17 H17 H  0 1 N N N N N N -26.218 8.671  0.161  -9.338 2.494  -1.697 H17 A1H2T 55 
A1H2T H18 H18 H  0 1 N N N N N N -26.696 8.689  -1.571 -9.818 0.816  -1.349 H18 A1H2T 56 
A1H2T H19 H19 H  0 1 N N N N N N -24.094 6.189  -3.498 -7.694 -0.383 1.895  H19 A1H2T 57 
A1H2T H20 H20 H  0 1 N N N N N N -18.840 6.603  -1.420 -1.561 -1.950 -1.438 H20 A1H2T 58 
A1H2T H21 H21 H  0 1 N N N N N N -21.117 5.243  0.778  -2.404 -5.227 -0.401 H21 A1H2T 59 
A1H2T H22 H22 H  0 1 N N N N N N -16.716 6.140  -0.402 0.889  -2.142 -1.639 H22 A1H2T 60 
A1H2T H23 H23 H  0 1 N N N N N N -17.264 6.847  1.764  1.281  -3.174 0.480  H23 A1H2T 61 
A1H2T H24 H24 H  0 1 N N N N N N -10.784 9.337  -1.673 4.967  -1.531 0.989  H24 A1H2T 62 
A1H2T H25 H25 H  0 1 N N N N N N -8.645  9.902  -0.590 7.306  -1.880 1.662  H25 A1H2T 63 
A1H2T H26 H26 H  0 1 N N N N N N -14.626 9.033  0.993  2.911  -1.204 0.394  H26 A1H2T 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 
A1H2T N3  N2  DOUB Y N 1  
A1H2T N3  C5  SING Y N 2  
A1H2T N2  N1  SING Y N 3  
A1H2T C5  C4  SING N N 4  
A1H2T C5  C6  DOUB Y N 5  
A1H2T N1  C7  SING N N 6  
A1H2T N1  C6  SING Y N 7  
A1H2T C4  C3  SING N N 8  
A1H2T C7  C11 SING N N 9  
A1H2T C7  C8  SING N N 10 
A1H2T C11 C10 SING N N 11 
A1H2T C11 F1  SING N N 12 
A1H2T C10 O2  SING N N 13 
A1H2T N5  N6  DOUB Y N 14 
A1H2T N5  N4  SING Y N 15 
A1H2T O1  C1  SING N N 16 
A1H2T O1  C2  SING N N 17 
A1H2T N6  C16 SING Y N 18 
A1H2T C8  C9  SING N N 19 
A1H2T C3  C2  SING N N 20 
A1H2T C3  O3  SING N N 21 
A1H2T C15 C2  SING N N 22 
A1H2T C15 N4  SING N N 23 
A1H2T C15 C14 SING N N 24 
A1H2T N4  C23 SING Y N 25 
A1H2T C9  O2  SING N N 26 
A1H2T C18 C19 DOUB Y N 27 
A1H2T C18 C17 SING Y N 28 
A1H2T C16 C23 DOUB Y N 29 
A1H2T C16 C17 SING N N 30 
A1H2T C12 O3  SING N N 31 
A1H2T C12 C14 SING N N 32 
A1H2T C12 C13 SING N N 33 
A1H2T C14 O5  SING N N 34 
A1H2T C19 C20 SING Y N 35 
A1H2T O4  C13 SING N N 36 
A1H2T C17 C22 DOUB Y N 37 
A1H2T C20 CL1 SING N N 38 
A1H2T C20 C21 DOUB Y N 39 
A1H2T C22 C21 SING Y N 40 
A1H2T C22 F3  SING N N 41 
A1H2T C21 F2  SING N N 42 
A1H2T C4  H1  SING N N 43 
A1H2T C4  H2  SING N N 44 
A1H2T C6  H3  SING N N 45 
A1H2T C7  H4  SING N N 46 
A1H2T C8  H5  SING N N 47 
A1H2T C8  H6  SING N N 48 
A1H2T C10 H7  SING N N 49 
A1H2T C10 H8  SING N N 50 
A1H2T C13 H9  SING N N 51 
A1H2T C13 H10 SING N N 52 
A1H2T C15 H11 SING N N 53 
A1H2T C1  H12 SING N N 54 
A1H2T C1  H13 SING N N 55 
A1H2T C1  H14 SING N N 56 
A1H2T C2  H15 SING N N 57 
A1H2T C3  H16 SING N N 58 
A1H2T C9  H17 SING N N 59 
A1H2T C9  H18 SING N N 60 
A1H2T C11 H19 SING N N 61 
A1H2T C12 H20 SING N N 62 
A1H2T O4  H21 SING N N 63 
A1H2T C14 H22 SING N N 64 
A1H2T O5  H23 SING N N 65 
A1H2T C18 H24 SING N N 66 
A1H2T C19 H25 SING N N 67 
A1H2T 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 
A1H2T 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" 
A1H2T InChIKey         InChI                1.06  KHEPZSBFTMHKBB-WENVRQFCSA-N                                                                                                                                                                                                         
A1H2T 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"                                                                                                                                   
A1H2T 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"                                                                                                                                              
A1H2T 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"                                                                                                                                  
A1H2T 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           A1H2T 
_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})-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 
A1H2T "Create component" 2024-01-22 PDBE 
A1H2T "Initial release"  2025-01-29 RCSB 
# 
