data_A1H1W
# 
_chem_comp.id                                    A1H1W 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclohexyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 Cl2 F3 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_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                        645.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1W 
_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        8RMT 
_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 
A1H1W N1  N1  N  0 1 Y N N N N N -15.314 8.378  -1.295 -2.525 -0.675 -1.339 N1  A1H1W 1  
A1H1W N3  N2  N  0 1 Y N N N N N -13.275 8.235  -1.905 -4.001 -2.053 -0.715 N3  A1H1W 2  
A1H1W C4  C1  C  0 1 Y N N N N N -13.296 8.617  -0.610 -4.439 -0.841 -0.330 C4  A1H1W 3  
A1H1W C5  C2  C  0 1 Y N N N N N -12.058 8.821  0.174  -5.705 -0.536 0.383  C5  A1H1W 4  
A1H1W C6  C3  C  0 1 Y N N N N N -10.829 8.959  -0.480 -6.582 -1.565 0.720  C6  A1H1W 5  
A1H1W C7  C4  C  0 1 Y N N N N N -9.677  9.054  0.260  -7.760 -1.278 1.384  C7  A1H1W 6  
A1H1W C8  C5  C  0 1 Y N N N N N -12.101 8.781  1.579  -6.017 0.779  0.720  C8  A1H1W 7  
A1H1W C10 C6  C  0 1 Y N N N N N -9.719  9.091  1.629  -8.070 0.033  1.713  C10 A1H1W 8  
A1H1W C13 C7  C  0 1 N N N N N N -19.849 10.514 -0.793 2.051  0.875  -0.375 C13 A1H1W 9  
A1H1W C15 C8  C  0 1 N N N N N N -22.949 12.320 -1.582 4.418  -1.222 -1.886 C15 A1H1W 10 
A1H1W C17 C9  C  0 1 N N N N N N -24.678 12.631 0.244  4.437  -3.719 -1.787 C17 A1H1W 11 
A1H1W C20 C10 C  0 1 Y N N N N N -21.635 9.745  -2.251 4.136  0.325  0.630  C20 A1H1W 12 
A1H1W C21 C11 C  0 1 Y N N N N N -21.460 10.093 -3.610 4.144  1.532  1.317  C21 A1H1W 13 
A1H1W C22 C12 C  0 1 Y N N N N N -21.945 9.208  -4.562 5.176  1.822  2.190  C22 A1H1W 14 
A1H1W C24 C13 C  0 1 Y N N N N N -22.834 7.779  -2.917 6.194  -0.293 1.698  C24 A1H1W 15 
A1H1W C26 C14 C  0 1 N N R N N N -18.850 7.027  -0.792 -0.275 1.809  -3.108 C26 A1H1W 16 
A1H1W C28 C15 C  0 1 N N R N N N -17.330 7.136  -0.563 -1.581 1.224  -2.562 C28 A1H1W 17 
A1H1W C1  C16 C  0 1 N N N N N N -16.383 11.638 -1.560 -0.625 -1.580 0.896  C1  A1H1W 18 
A1H1W O1  O1  O  0 1 N N N N N N -17.119 10.572 -2.055 0.095  -1.255 -0.294 O1  A1H1W 19 
A1H1W C2  C17 C  0 1 N N R N N N -17.482 9.571  -1.128 -0.232 0.024  -0.841 C2  A1H1W 20 
A1H1W C3  C18 C  0 1 N N S N N N -16.750 8.279  -1.449 -1.295 -0.142 -1.931 C3  A1H1W 21 
A1H1W N2  N3  N  0 1 Y N N N N N -14.503 8.066  -2.314 -2.865 -1.915 -1.303 N2  A1H1W 22 
A1H1W F1  F1  F  0 1 N N N N N N -8.500  9.217  -0.341 -8.610 -2.275 1.711  F1  A1H1W 23 
A1H1W C9  C19 C  0 1 Y N N N N N -10.940 8.961  2.268  -7.197 1.059  1.384  C9  A1H1W 24 
A1H1W F2  F2  F  0 1 N N N N N N -10.989 8.934  3.621  -7.500 2.334  1.712  F2  A1H1W 25 
A1H1W F3  F3  F  0 1 N N N N N N -8.599  9.230  2.319  -9.222 0.311  2.361  F3  A1H1W 26 
A1H1W C11 C20 C  0 1 Y N N N N N -14.602 8.747  -0.249 -3.491 0.053  -0.734 C11 A1H1W 27 
A1H1W C12 C21 C  0 1 N N R N N N -18.991 9.328  -1.284 1.022  0.655  -1.453 C12 A1H1W 28 
A1H1W N4  N4  N  0 1 N N N N N N -21.143 10.606 -1.221 3.094  0.030  -0.255 N4  A1H1W 29 
A1H1W C14 C22 C  0 1 N N S N N N -22.063 11.572 -0.545 3.136  -1.199 -1.052 C14 A1H1W 30 
A1H1W C16 C23 C  0 1 N N N N N N -23.781 13.373 -0.828 4.462  -2.505 -2.719 C16 A1H1W 31 
A1H1W C18 C24 C  0 1 N N N N N N -23.842 11.858 1.198  3.155  -3.695 -0.953 C18 A1H1W 32 
A1H1W C19 C25 C  0 1 N N S N N N -22.960 10.847 0.493  3.111  -2.412 -0.120 C19 A1H1W 33 
A1H1W O2  O2  O  0 1 N N N N N N -22.135 10.174 1.413  1.913  -2.390 0.659  O2  A1H1W 34 
A1H1W CL1 CL1 CL 0 0 N N N N N N -21.714 9.589  -6.248 5.187  3.331  3.049  CL1 A1H1W 35 
A1H1W C23 C26 C  0 1 Y N N N N N -22.668 8.093  -4.239 6.199  0.910  2.381  C23 A1H1W 36 
A1H1W CL2 CL2 CL 0 0 N N N N N N -23.718 6.316  -2.448 7.480  -1.434 1.940  CL2 A1H1W 37 
A1H1W C25 C27 C  0 1 Y N N N N N -22.344 8.593  -1.904 5.168  -0.585 0.819  C25 A1H1W 38 
A1H1W O3  O3  O  0 1 N N N N N N -19.375 11.301 0.001  1.941  1.814  0.385  O3  A1H1W 39 
A1H1W O4  O4  O  0 1 N N N N N N -19.513 8.271  -0.460 0.680  1.908  -2.050 O4  A1H1W 40 
A1H1W C27 C28 C  0 1 N N N N N N -19.491 5.923  0.114  -0.541 3.200  -3.687 C27 A1H1W 41 
A1H1W O5  O5  O  0 1 N N N N N N -20.863 5.778  -0.112 0.650  3.697  -4.299 O5  A1H1W 42 
A1H1W O6  O6  O  0 1 N N N N N N -17.081 7.425  0.823  -2.121 2.104  -1.574 O6  A1H1W 43 
A1H1W H6  H1  H  0 1 N N N N N N -10.787 8.991  -1.559 -6.341 -2.586 0.464  H6  A1H1W 44 
A1H1W H7  H2  H  0 1 N N N N N N -13.032 8.612  2.099  -5.338 1.578  0.464  H7  A1H1W 45 
A1H1W H12 H3  H  0 1 N N N N N N -22.311 12.814 -2.330 4.436  -0.358 -2.550 H12 A1H1W 46 
A1H1W H11 H4  H  0 1 N N N N N N -23.618 11.606 -2.085 5.283  -1.189 -1.224 H11 A1H1W 47 
A1H1W H15 H5  H  0 1 N N N N N N -25.263 13.377 0.802  4.468  -4.633 -2.380 H15 A1H1W 48 
A1H1W H16 H6  H  0 1 N N N N N N -25.362 11.942 -0.274 5.302  -3.686 -1.124 H16 A1H1W 49 
A1H1W H21 H7  H  0 1 N N N N N N -20.968 11.011 -3.896 3.346  2.244  1.168  H21 A1H1W 50 
A1H1W H24 H8  H  0 1 N N N N N N -19.034 6.768  -1.845 0.115  1.158  -3.890 H24 A1H1W 51 
A1H1W H28 H9  H  0 1 N N N N N N -16.854 6.187  -0.850 -2.296 1.107  -3.376 H28 A1H1W 52 
A1H1W H2  H10 H  0 1 N N N N N N -16.165 12.344 -2.375 -0.423 -2.615 1.172  H2  A1H1W 53 
A1H1W H3  H11 H  0 1 N N N N N N -16.961 12.150 -0.777 -0.308 -0.920 1.704  H3  A1H1W 54 
A1H1W H1  H12 H  0 1 N N N N N N -15.439 11.266 -1.135 -1.693 -1.453 0.721  H1  A1H1W 55 
A1H1W H4  H13 H  0 1 N N N N N N -17.262 9.879  -0.095 -0.617 0.670  -0.051 H4  A1H1W 56 
A1H1W H5  H14 H  0 1 N N N N N N -16.972 8.022  -2.495 -0.930 -0.827 -2.695 H5  A1H1W 57 
A1H1W H8  H15 H  0 1 N N N N N N -14.980 9.085  0.705  -3.506 1.124  -0.595 H8  A1H1W 58 
A1H1W H9  H16 H  0 1 N N N N N N -19.217 9.137  -2.343 1.429  -0.011 -2.214 H9  A1H1W 59 
A1H1W H10 H17 H  0 1 N N N N N N -21.460 12.320 -0.011 2.271  -1.232 -1.715 H10 A1H1W 60 
A1H1W H13 H18 H  0 1 N N N N N N -23.110 14.083 -0.323 3.597  -2.538 -3.381 H13 A1H1W 61 
A1H1W H14 H19 H  0 1 N N N N N N -24.423 13.916 -1.537 5.375  -2.522 -3.313 H14 A1H1W 62 
A1H1W H17 H20 H  0 1 N N N N N N -23.203 12.557 1.757  2.290  -3.728 -1.615 H17 A1H1W 63 
A1H1W H18 H21 H  0 1 N N N N N N -24.503 11.325 1.898  3.137  -4.560 -0.289 H18 A1H1W 64 
A1H1W H19 H22 H  0 1 N N N N N N -23.600 10.130 -0.042 3.976  -2.379 0.542  H19 A1H1W 65 
A1H1W H20 H23 H  0 1 N N N N N N -22.674 9.726  2.054  1.870  -3.082 1.332  H20 A1H1W 66 
A1H1W H22 H24 H  0 1 N N N N N N -23.099 7.473  -5.011 7.004  1.139  3.064  H22 A1H1W 67 
A1H1W H23 H25 H  0 1 N N N N N N -22.508 8.340  -0.867 5.163  -1.525 0.286  H23 A1H1W 68 
A1H1W H25 H26 H  0 1 N N N N N N -18.995 4.963  -0.094 -1.334 3.137  -4.432 H25 A1H1W 69 
A1H1W H26 H27 H  0 1 N N N N N N -19.334 6.196  1.168  -0.847 3.874  -2.887 H26 A1H1W 70 
A1H1W H27 H28 H  0 1 N N N N N N -21.208 5.100  0.457  0.555  4.577  -4.689 H27 A1H1W 71 
A1H1W H29 H29 H  0 1 N N N N N N -16.145 7.493  0.969  -2.321 2.990  -1.903 H29 A1H1W 72 
# 
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 
A1H1W O1  C1  SING N N 1  
A1H1W O1  C2  SING N N 2  
A1H1W C2  C3  SING N N 3  
A1H1W C3  N1  SING N N 4  
A1H1W N1  N2  SING Y N 5  
A1H1W N3  N2  DOUB Y N 6  
A1H1W C4  N3  SING Y N 7  
A1H1W C5  C4  SING N N 8  
A1H1W C6  C5  DOUB Y N 9  
A1H1W C6  C7  SING Y N 10 
A1H1W F1  C7  SING N N 11 
A1H1W C8  C5  SING Y N 12 
A1H1W C8  C9  DOUB Y N 13 
A1H1W F2  C9  SING N N 14 
A1H1W C9  C10 SING Y N 15 
A1H1W F3  C10 SING N N 16 
A1H1W C11 C4  DOUB Y N 17 
A1H1W C2  C12 SING N N 18 
A1H1W C12 C13 SING N N 19 
A1H1W C13 N4  SING N N 20 
A1H1W C14 N4  SING N N 21 
A1H1W C15 C14 SING N N 22 
A1H1W C16 C15 SING N N 23 
A1H1W C17 C16 SING N N 24 
A1H1W C17 C18 SING N N 25 
A1H1W C19 C14 SING N N 26 
A1H1W O2  C19 SING N N 27 
A1H1W C20 N4  SING N N 28 
A1H1W C21 C20 DOUB Y N 29 
A1H1W C21 C22 SING Y N 30 
A1H1W C22 CL1 SING N N 31 
A1H1W C23 C22 DOUB Y N 32 
A1H1W C23 C24 SING Y N 33 
A1H1W C24 CL2 SING N N 34 
A1H1W C25 C24 DOUB Y N 35 
A1H1W O3  C13 DOUB N N 36 
A1H1W O4  C12 SING N N 37 
A1H1W O4  C26 SING N N 38 
A1H1W C27 C26 SING N N 39 
A1H1W O5  C27 SING N N 40 
A1H1W C28 C26 SING N N 41 
A1H1W O6  C28 SING N N 42 
A1H1W C28 C3  SING N N 43 
A1H1W C11 N1  SING Y N 44 
A1H1W C18 C19 SING N N 45 
A1H1W C25 C20 SING Y N 46 
A1H1W C7  C10 DOUB Y N 47 
A1H1W C6  H6  SING N N 48 
A1H1W C8  H7  SING N N 49 
A1H1W C15 H12 SING N N 50 
A1H1W C15 H11 SING N N 51 
A1H1W C17 H15 SING N N 52 
A1H1W C17 H16 SING N N 53 
A1H1W C21 H21 SING N N 54 
A1H1W C26 H24 SING N N 55 
A1H1W C28 H28 SING N N 56 
A1H1W C1  H2  SING N N 57 
A1H1W C1  H3  SING N N 58 
A1H1W C1  H1  SING N N 59 
A1H1W C2  H4  SING N N 60 
A1H1W C3  H5  SING N N 61 
A1H1W C11 H8  SING N N 62 
A1H1W C12 H9  SING N N 63 
A1H1W C14 H10 SING N N 64 
A1H1W C16 H13 SING N N 65 
A1H1W C16 H14 SING N N 66 
A1H1W C18 H17 SING N N 67 
A1H1W C18 H18 SING N N 68 
A1H1W C19 H19 SING N N 69 
A1H1W O2  H20 SING N N 70 
A1H1W C23 H22 SING N N 71 
A1H1W C25 H23 SING N N 72 
A1H1W C27 H25 SING N N 73 
A1H1W C27 H26 SING N N 74 
A1H1W O5  H27 SING N N 75 
A1H1W O6  H29 SING N N 76 
# 
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 
A1H1W InChI            InChI                1.06  "InChI=1S/C28H29Cl2F3N4O6/c1-42-26-24(36-11-19(34-35-36)13-6-17(31)23(33)18(32)7-13)25(40)22(12-38)43-27(26)28(41)37(20-4-2-3-5-21(20)39)16-9-14(29)8-15(30)10-16/h6-11,20-22,24-27,38-40H,2-5,12H2,1H3/t20-,21-,22+,24-,25-,26+,27+/m0/s1" 
A1H1W InChIKey         InChI                1.06  ZGGISKNGKBUFEA-ZSACPDSWSA-N                                                                                                                                                                                                                 
A1H1W SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([C@H]4CCCC[C@@H]4O)c5cc(Cl)cc(Cl)c5"                                                                                                                             
A1H1W SMILES           CACTVS               3.385 "CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)C(=O)N([CH]4CCCC[CH]4O)c5cc(Cl)cc(Cl)c5"                                                                                                                                       
A1H1W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1C(=O)N(c2cc(cc(c2)Cl)Cl)[C@H]3CCCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F"                                                                                                                              
A1H1W SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCCCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F"                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H1W 
_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})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclohexyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H1W "Create component" 2024-01-09 PDBE 
A1H1W "Initial release"  2025-01-29 RCSB 
# 
