data_A1H2M
# 
_chem_comp.id                                    A1H2M 
_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-(fluoranylmethyl)oxetan-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                     A1H2M 
_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        8RRF 
_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 
A1H2M N1  N1  N  0 1 Y N N N N N -22.938 8.452  -3.283 -6.249 0.049  -0.005 N1  A1H2M 1  
A1H2M N3  N2  N  0 1 Y N N N N N -21.439 9.002  -4.629 -4.500 -1.115 -0.211 N3  A1H2M 2  
A1H2M C4  C1  C  0 1 N N N N N N -19.364 9.159  -3.194 -2.693 0.661  -0.446 C4  A1H2M 3  
A1H2M C5  C2  C  0 1 Y N N N N N -20.841 8.902  -3.414 -4.104 0.162  -0.270 C5  A1H2M 4  
A1H2M C6  C3  C  0 1 Y N N N N N -21.838 8.510  -2.536 -5.220 0.917  -0.142 C6  A1H2M 5  
A1H2M C7  C4  C  0 1 N N N N N N -24.291 8.042  -2.796 -7.659 0.409  0.164  C7  A1H2M 6  
A1H2M C8  C5  C  0 1 N N N N N N -24.420 6.526  -2.814 -8.042 1.690  -0.580 C8  A1H2M 7  
A1H2M C10 C6  C  0 1 N N N N N N -24.719 8.620  -1.500 -8.632 -0.762 -0.070 C10 A1H2M 8  
A1H2M C13 C7  C  0 1 N N R N N N -17.248 7.217  -0.908 0.221  -1.232 -0.962 C13 A1H2M 9  
A1H2M C15 C8  C  0 1 Y N N N N N -13.218 8.696  -1.230 3.737  0.997  -0.704 C15 A1H2M 10 
A1H2M C17 C9  C  0 1 Y N N N N N -10.850 9.386  -1.395 6.130  1.700  -0.741 C17 A1H2M 11 
A1H2M C20 C10 C  0 1 Y N N N N N -10.534 9.252  1.350  6.889  -0.635 0.553  C20 A1H2M 12 
A1H2M C21 C11 C  0 1 Y N N N N N -11.761 8.951  0.787  5.553  -0.416 0.261  C21 A1H2M 13 
A1H2M C22 C12 C  0 1 Y N N N N N -14.503 8.794  -0.733 2.686  0.173  -0.424 C22 A1H2M 14 
A1H2M C1  C13 C  0 1 N N N N N N -17.028 11.887 -2.026 -0.370 2.564  1.999  C1  A1H2M 15 
A1H2M O1  O1  O  0 1 N N N N N N -16.938 10.544 -2.497 -0.477 2.084  0.657  O1  A1H2M 16 
A1H2M C2  C14 C  0 1 N N R N N N -17.423 9.548  -1.597 -0.396 0.662  0.540  C2  A1H2M 17 
A1H2M C3  C15 C  0 1 N N R N N N -18.951 9.402  -1.732 -1.801 0.060  0.642  C3  A1H2M 18 
A1H2M F1  F1  F  0 1 N N N N N N -23.491 5.974  -1.981 -7.130 2.703  -0.265 F1  A1H2M 19 
A1H2M C9  C16 C  0 1 N N N N N N -25.433 8.712  -3.480 -8.140 0.368  1.627  C9  A1H2M 20 
A1H2M O2  O2  O  0 1 N N N N N N -25.866 9.240  -2.178 -8.514 -0.996 1.347  O2  A1H2M 21 
A1H2M N2  N3  N  0 1 Y N N N N N -22.716 8.711  -4.533 -5.777 -1.148 -0.055 N2  A1H2M 22 
A1H2M O3  O3  O  0 1 N N N N N N -19.396 8.339  -0.877 -1.724 -1.359 0.466  O3  A1H2M 23 
A1H2M C11 C17 C  0 1 N N R N N N -18.759 7.071  -1.069 -1.206 -1.762 -0.803 C11 A1H2M 24 
A1H2M C12 C18 C  0 1 N N N N N N -19.325 6.072  -0.076 -1.196 -3.289 -0.889 C12 A1H2M 25 
A1H2M O4  O4  O  0 1 N N N N N N -20.720 5.886  -0.339 -2.539 -3.777 -0.858 O4  A1H2M 26 
A1H2M O5  O5  O  0 1 N N N N N N -16.953 7.576  0.450  1.057  -1.803 0.047  O5  A1H2M 27 
A1H2M C14 C19 C  0 1 N N S N N N -16.715 8.274  -1.886 0.212  0.293  -0.816 C14 A1H2M 28 
A1H2M N4  N4  N  0 1 Y N N N N N -15.284 8.375  -1.715 1.584  0.801  -0.892 N4  A1H2M 29 
A1H2M N5  N5  N  0 1 Y N N N N N -14.586 8.080  -2.782 1.943  1.920  -1.415 N5  A1H2M 30 
A1H2M N6  N6  N  0 1 Y N N N N N -13.323 8.254  -2.502 3.216  2.075  -1.317 N6  A1H2M 31 
A1H2M C16 C20 C  0 1 Y N N N N N -11.918 9.015  -0.587 5.168  0.756  -0.389 C16 A1H2M 32 
A1H2M C18 C21 C  0 1 Y N N N N N -9.626  9.685  -0.832 7.459  1.472  -0.447 C18 A1H2M 33 
A1H2M C19 C22 C  0 1 Y N N N N N -9.464  9.617  0.541  7.839  0.308  0.199  C19 A1H2M 34 
A1H2M CL1 CL1 CL 0 0 N N N N N N -7.856  10.021 1.238  9.513  0.030  0.566  CL1 A1H2M 35 
A1H2M F2  F2  F  0 1 N N N N N N -10.450 9.164  2.734  7.265  -1.770 1.183  F2  A1H2M 36 
A1H2M F3  F3  F  0 1 N N N N N N -12.792 8.588  1.640  4.625  -1.336 0.606  F3  A1H2M 37 
A1H2M H7  H1  H  0 1 N N N N N N -18.808 8.285  -3.564 -2.322 0.363  -1.426 H7  A1H2M 38 
A1H2M H6  H2  H  0 1 N N N N N N -19.082 10.047 -3.779 -2.680 1.748  -0.368 H6  A1H2M 39 
A1H2M H8  H3  H  0 1 N N N N N N -21.744 8.299  -1.481 -5.278 1.995  -0.147 H8  A1H2M 40 
A1H2M H9  H4  H  0 1 N N N N N N -25.428 6.241  -2.477 -8.024 1.505  -1.654 H9  A1H2M 41 
A1H2M H10 H5  H  0 1 N N N N N N -24.258 6.158  -3.838 -9.045 1.997  -0.281 H10 A1H2M 42 
A1H2M H13 H6  H  0 1 N N N N N N -24.993 7.873  -0.740 -9.629 -0.451 -0.384 H13 A1H2M 43 
A1H2M H14 H7  H  0 1 N N N N N N -24.007 9.338  -1.068 -8.221 -1.561 -0.687 H14 A1H2M 44 
A1H2M H19 H8  H  0 1 N N N N N N -16.776 6.253  -1.148 0.603  -1.501 -1.947 H19 A1H2M 45 
A1H2M H22 H9  H  0 1 N N N N N N -10.978 9.440  -2.466 5.837  2.607  -1.249 H22 A1H2M 46 
A1H2M H24 H10 H  0 1 N N N N N N -14.805 9.138  0.245  2.727  -0.786 0.071  H24 A1H2M 47 
A1H2M H2  H11 H  0 1 N N N N N N -16.630 12.571 -2.790 -0.440 3.651  2.003  H2  A1H2M 48 
A1H2M H3  H12 H  0 1 N N N N N N -18.080 12.135 -1.824 -1.177 2.145  2.600  H3  A1H2M 49 
A1H2M H1  H13 H  0 1 N N N N N N -16.443 11.991 -1.101 0.590  2.260  2.418  H1  A1H2M 50 
A1H2M H4  H14 H  0 1 N N N N N N -17.200 9.848  -0.563 0.229  0.265  1.340  H4  A1H2M 51 
A1H2M H5  H15 H  0 1 N N N N N N -19.410 10.346 -1.404 -2.222 0.283  1.622  H5  A1H2M 52 
A1H2M H12 H16 H  0 1 N N N N N N -25.137 9.483  -4.206 -7.337 0.464  2.358  H12 A1H2M 53 
A1H2M H11 H17 H  0 1 N N N N N N -26.149 8.021  -3.950 -8.986 1.024  1.831  H11 A1H2M 54 
A1H2M H15 H18 H  0 1 N N N N N N -18.965 6.705  -2.086 -1.834 -1.357 -1.597 H15 A1H2M 55 
A1H2M H16 H19 H  0 1 N N N N N N -18.800 5.111  -0.181 -0.718 -3.598 -1.819 H16 A1H2M 56 
A1H2M H17 H20 H  0 1 N N N N N N -19.191 6.454  0.947  -0.642 -3.697 -0.043 H17 A1H2M 57 
A1H2M H18 H21 H  0 1 N N N N N N -21.079 5.261  0.280  -2.608 -4.740 -0.909 H18 A1H2M 58 
A1H2M H20 H22 H  0 1 N N N N N N -17.292 6.909  1.035  1.108  -2.768 0.015  H20 A1H2M 59 
A1H2M H21 H23 H  0 1 N N N N N N -16.948 7.953  -2.912 -0.384 0.732  -1.616 H21 A1H2M 60 
A1H2M H23 H24 H  0 1 N N N N N N -8.796  9.971  -1.461 8.204  2.205  -0.721 H23 A1H2M 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 
A1H2M N3  N2  DOUB Y N 1  
A1H2M N3  C5  SING Y N 2  
A1H2M N2  N1  SING Y N 3  
A1H2M C9  C7  SING N N 4  
A1H2M C9  O2  SING N N 5  
A1H2M C5  C4  SING N N 6  
A1H2M C5  C6  DOUB Y N 7  
A1H2M N1  C7  SING N N 8  
A1H2M N1  C6  SING Y N 9  
A1H2M C4  C3  SING N N 10 
A1H2M C8  C7  SING N N 11 
A1H2M C8  F1  SING N N 12 
A1H2M C7  C10 SING N N 13 
A1H2M N5  N6  DOUB Y N 14 
A1H2M N5  N4  SING Y N 15 
A1H2M N6  C15 SING Y N 16 
A1H2M O1  C1  SING N N 17 
A1H2M O1  C2  SING N N 18 
A1H2M O2  C10 SING N N 19 
A1H2M C14 N4  SING N N 20 
A1H2M C14 C2  SING N N 21 
A1H2M C14 C13 SING N N 22 
A1H2M C3  C2  SING N N 23 
A1H2M C3  O3  SING N N 24 
A1H2M N4  C22 SING Y N 25 
A1H2M C17 C18 DOUB Y N 26 
A1H2M C17 C16 SING Y N 27 
A1H2M C15 C22 DOUB Y N 28 
A1H2M C15 C16 SING N N 29 
A1H2M C11 C13 SING N N 30 
A1H2M C11 O3  SING N N 31 
A1H2M C11 C12 SING N N 32 
A1H2M C13 O5  SING N N 33 
A1H2M C18 C19 SING Y N 34 
A1H2M C16 C21 DOUB Y N 35 
A1H2M O4  C12 SING N N 36 
A1H2M C19 CL1 SING N N 37 
A1H2M C19 C20 DOUB Y N 38 
A1H2M C21 C20 SING Y N 39 
A1H2M C21 F3  SING N N 40 
A1H2M C20 F2  SING N N 41 
A1H2M C4  H7  SING N N 42 
A1H2M C4  H6  SING N N 43 
A1H2M C6  H8  SING N N 44 
A1H2M C8  H9  SING N N 45 
A1H2M C8  H10 SING N N 46 
A1H2M C10 H13 SING N N 47 
A1H2M C10 H14 SING N N 48 
A1H2M C13 H19 SING N N 49 
A1H2M C17 H22 SING N N 50 
A1H2M C22 H24 SING N N 51 
A1H2M C1  H2  SING N N 52 
A1H2M C1  H3  SING N N 53 
A1H2M C1  H1  SING N N 54 
A1H2M C2  H4  SING N N 55 
A1H2M C3  H5  SING N N 56 
A1H2M C9  H12 SING N N 57 
A1H2M C9  H11 SING N N 58 
A1H2M C11 H15 SING N N 59 
A1H2M C12 H16 SING N N 60 
A1H2M C12 H17 SING N N 61 
A1H2M O4  H18 SING N N 62 
A1H2M O5  H20 SING N N 63 
A1H2M C14 H21 SING N N 64 
A1H2M 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 
A1H2M InChI            InChI                1.06  "InChI=1S/C22H24ClF3N6O5/c1-35-21-15(4-11-5-32(30-27-11)22(8-24)9-36-10-22)37-16(7-33)20(34)19(21)31-6-14(28-29-31)12-2-3-13(23)18(26)17(12)25/h2-3,5-6,15-16,19-21,33-34H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1" 
A1H2M InChIKey         InChI                1.06  KABGGPPKRIFHOY-QANQIFJLSA-N                                                                                                                                                                                         
A1H2M SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](Cc2cn(nn2)C3(CF)COC3)O[C@H](CO)[C@H](O)[C@@H]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                            
A1H2M SMILES           CACTVS               3.385 "CO[CH]1[CH](Cc2cn(nn2)C3(CF)COC3)O[CH](CO)[CH](O)[CH]1n4cc(nn4)c5ccc(Cl)c(F)c5F"                                                                                                                                   
A1H2M 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)CF"                                                                                                                           
A1H2M SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(OC(C(C1n2cc(nn2)c3ccc(c(c3F)F)Cl)O)CO)Cc4cn(nn4)C5(COC5)CF"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H2M 
_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-(fluoranylmethyl)oxetan-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 
A1H2M "Create component" 2024-01-22 PDBE 
A1H2M "Initial release"  2025-01-29 RCSB 
# 
