data_A1H1Y
# 
_chem_comp.id                                    A1H1Y 
_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-oxidanylcyclopentyl]-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                               "C27 H27 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                        631.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1Y 
_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        8RMU 
_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 
A1H1Y N1    N1  N  0 1 N N N N N N -21.192 10.709 -1.650 -3.174 0.465  0.587  N1    A1H1Y 1  
A1H1Y N3    N2  N  0 1 Y N N N N N -13.419 8.202  -2.387 4.300  2.179  0.004  N3    A1H1Y 2  
A1H1Y C4    C1  C  0 1 Y N N N N N -13.408 8.638  -1.108 4.625  0.876  -0.072 C4    A1H1Y 3  
A1H1Y C5    C2  C  0 1 Y N N N N N -12.160 8.859  -0.364 5.919  0.256  0.310  C5    A1H1Y 4  
A1H1Y C6    C3  C  0 1 N N N N N N -19.887 10.609 -1.266 -1.997 -0.160 0.387  C6    A1H1Y 5  
A1H1Y C7    C4  C  0 1 Y N N N N N -9.797  9.156  -0.291 7.310  -1.691 0.523  C7    A1H1Y 6  
A1H1Y C8    C5  C  0 1 Y N N N N N -10.943 8.995  -1.026 6.104  -1.117 0.166  C8    A1H1Y 7  
A1H1Y C10   C6  C  0 1 Y N N N N N -9.819  9.170  1.089  8.334  -0.901 1.024  C10   A1H1Y 8  
A1H1Y C15   C7  C  0 1 N N N N N N -23.094 12.384 -1.698 -1.962 2.519  -0.031 C15   A1H1Y 9  
A1H1Y C17   C8  C  0 1 N N N N N N -23.855 11.976 0.602  -3.836 3.303  -1.345 C17   A1H1Y 10 
A1H1Y C20   C9  C  0 1 Y N N N N N -22.441 8.660  -2.216 -5.561 0.358  0.941  C20   A1H1Y 11 
A1H1Y C21   C10 C  0 1 Y N N N N N -22.982 7.829  -3.197 -6.715 -0.384 1.106  C21   A1H1Y 12 
A1H1Y C22   C11 C  0 1 Y N N N N N -22.855 8.106  -4.547 -6.657 -1.767 1.097  C22   A1H1Y 13 
A1H1Y C24   C12 C  0 1 Y N N N N N -21.628 10.117 -3.961 -4.288 -1.672 0.751  C24   A1H1Y 14 
A1H1Y C1    C13 C  0 1 N N N N N N -16.527 11.709 -2.176 1.177  1.590  1.842  C1    A1H1Y 15 
A1H1Y OP3   O1  O  0 1 N N N N N N -17.189 10.535 -2.609 0.216  1.660  0.787  OP3   A1H1Y 16 
A1H1Y C2    C14 C  0 1 N N R N N N -17.588 9.608  -1.613 0.306  0.588  -0.154 C2    A1H1Y 17 
A1H1Y C3    C15 C  0 1 N N S N N N -16.897 8.285  -1.881 1.245  0.986  -1.296 C3    A1H1Y 18 
A1H1Y N2    N3  N  0 1 Y N N N N N -15.446 8.396  -1.746 2.595  1.199  -0.769 N2    A1H1Y 19 
A1H1Y NAA   N4  N  0 1 Y N N N N N -14.662 8.059  -2.781 3.094  2.331  -0.416 NAA   A1H1Y 20 
A1H1Y F1    F1  F  0 1 N N N N N N -8.609  9.302  -0.932 7.489  -3.023 0.389  F1    A1H1Y 21 
A1H1Y CAA   C16 C  0 1 Y N N N N N -12.190 8.863  1.029  6.952  1.047  0.808  CAA   A1H1Y 22 
A1H1Y C9    C17 C  0 1 Y N N N N N -11.016 9.031  1.727  8.155  0.467  1.163  C9    A1H1Y 23 
A1H1Y F2    F2  F  0 1 N N N N N N -11.039 9.037  3.086  9.155  1.232  1.652  F2    A1H1Y 24 
A1H1Y F3    F3  F  0 1 N N N N N N -8.684  9.349  1.778  9.512  -1.465 1.372  F3    A1H1Y 25 
A1H1Y C11   C18 C  0 1 Y N N N N N -14.702 8.748  -0.694 3.527  0.239  -0.571 C11   A1H1Y 26 
A1H1Y C12   C19 C  0 1 N N R N N N -19.098 9.392  -1.727 -1.084 0.290  -0.724 C12   A1H1Y 27 
A1H1Y C14   C20 C  0 1 N N S N N N -22.062 11.617 -0.869 -3.231 1.928  0.616  C14   A1H1Y 28 
A1H1Y C16   C21 C  0 1 N N N N N N -24.072 12.876 -0.629 -2.378 2.803  -1.495 C16   A1H1Y 29 
A1H1Y "C5'" C22 C  0 1 N N S N N N -22.922 10.863 0.122  -4.423 2.426  -0.220 "C5'" A1H1Y 30 
A1H1Y "O5'" O2  O  0 1 N N N N N N -22.186 10.385 1.176  -5.303 3.202  0.596  "O5'" A1H1Y 31 
A1H1Y C19   C23 C  0 1 Y N N N N N -21.755 9.819  -2.621 -4.344 -0.285 0.760  C19   A1H1Y 32 
A1H1Y CL1   CL1 CL 0 0 N N N N N N -23.832 6.385  -2.712 -8.239 0.419  1.326  CL1   A1H1Y 33 
A1H1Y C23   C24 C  0 1 Y N N N N N -22.176 9.255  -4.901 -5.444 -2.410 0.924  C23   A1H1Y 34 
A1H1Y CL2   CL2 CL 0 0 N N N N N N -21.998 9.611  -6.575 -5.376 -4.144 0.914  CL2   A1H1Y 35 
A1H1Y O6    O3  O  0 1 N N N N N N -19.380 11.404 -0.482 -1.672 -1.085 1.102  O6    A1H1Y 36 
A1H1Y "O2'" O4  O  0 1 N N N N N N -19.550 8.342  -0.858 -0.983 -0.743 -1.706 "O2'" A1H1Y 37 
A1H1Y "C2'" C25 C  0 1 N N R N N N -18.936 7.079  -1.117 -0.156 -0.409 -2.822 "C2'" A1H1Y 38 
A1H1Y "C3'" C26 C  0 1 N N N N N N -19.537 6.088  -0.150 -0.145 -1.572 -3.816 "C3'" A1H1Y 39 
A1H1Y "O3'" O5  O  0 1 N N N N N N -20.897 5.914  -0.404 -1.456 -1.747 -4.358 "O3'" A1H1Y 40 
A1H1Y "C1'" C27 C  0 1 N N R N N N -17.436 7.203  -0.944 1.272  -0.139 -2.335 "C1'" A1H1Y 41 
A1H1Y "O4'" O6  O  0 1 N N N N N N -17.117 7.512  0.426  1.805  -1.325 -1.742 "O4'" A1H1Y 42 
A1H1Y H6    H1  H  0 1 N N N N N N -10.902 8.974  -2.105 5.307  -1.732 -0.223 H6    A1H1Y 43 
A1H1Y H12   H2  H  0 1 N N N N N N -22.630 13.227 -2.231 -1.674 3.444  0.470  H12   A1H1Y 44 
A1H1Y H11   H3  H  0 1 N N N N N N -23.594 11.723 -2.421 -1.146 1.797  0.001  H11   A1H1Y 45 
A1H1Y H15   H4  H  0 1 N N N N N N -23.388 12.545 1.419  -3.851 4.354  -1.058 H15   A1H1Y 46 
A1H1Y H16   H5  H  0 1 N N N N N N -24.811 11.556 0.947  -4.388 3.155  -2.274 H16   A1H1Y 47 
A1H1Y H19   H6  H  0 1 N N N N N N -22.547 8.419  -1.169 -5.607 1.437  0.947  H19   A1H1Y 48 
A1H1Y H20   H7  H  0 1 N N N N N N -23.271 7.448  -5.296 -7.560 -2.345 1.227  H20   A1H1Y 49 
A1H1Y H21   H8  H  0 1 N N N N N N -21.109 11.010 -4.276 -3.342 -2.174 0.611  H21   A1H1Y 50 
A1H1Y H2    H9  H  0 1 N N N N N N -16.277 12.332 -3.047 1.071  0.641  2.367  H2    A1H1Y 51 
A1H1Y H3    H10 H  0 1 N N N N N N -17.186 12.273 -1.499 2.181  1.664  1.424  H3    A1H1Y 52 
A1H1Y H1    H11 H  0 1 N N N N N N -15.604 11.434 -1.645 1.012  2.412  2.539  H1    A1H1Y 53 
A1H1Y H4    H12 H  0 1 N N N N N N -17.337 9.967  -0.604 0.693  -0.301 0.344  H4    A1H1Y 54 
A1H1Y H5    H13 H  0 1 N N N N N N -17.132 7.983  -2.912 0.885  1.904  -1.760 H5    A1H1Y 55 
A1H1Y H7    H14 H  0 1 N N N N N N -13.124 8.736  1.555  6.813  2.113  0.916  H7    A1H1Y 56 
A1H1Y H8    H15 H  0 1 N N N N N N -15.052 9.055  0.280  3.423  -0.818 -0.769 H8    A1H1Y 57 
A1H1Y H9    H16 H  0 1 N N N N N N -19.354 9.166  -2.773 -1.488 1.191  -1.184 H9    A1H1Y 58 
A1H1Y H10   H17 H  0 1 N N N N N N -21.439 12.341 -0.323 -3.323 2.277  1.645  H10   A1H1Y 59 
A1H1Y H13   H18 H  0 1 N N N N N N -23.863 13.926 -0.375 -1.748 3.576  -1.934 H13   A1H1Y 60 
A1H1Y H14   H19 H  0 1 N N N N N N -25.107 12.785 -0.989 -2.342 1.890  -2.091 H14   A1H1Y 61 
A1H1Y H17   H20 H  0 1 N N N N N N -23.497 10.076 -0.387 -4.959 1.579  -0.647 H17   A1H1Y 62 
A1H1Y H18   H21 H  0 1 N N N N N N -22.757 9.919  1.776  -6.118 3.472  0.150  H18   A1H1Y 63 
A1H1Y H22   H22 H  0 1 N N N N N N -19.153 6.755  -2.146 -0.548 0.484  -3.310 H22   A1H1Y 64 
A1H1Y H23   H23 H  0 1 N N N N N N -19.023 5.121  -0.258 0.555  -1.354 -4.622 H23   A1H1Y 65 
A1H1Y H24   H24 H  0 1 N N N N N N -19.406 6.461  0.877  0.162  -2.484 -3.305 H24   A1H1Y 66 
A1H1Y H25   H25 H  0 1 N N N N N N -21.257 5.288  0.213  -1.524 -2.470 -4.997 H25   A1H1Y 67 
A1H1Y H26   H26 H  0 1 N N N N N N -16.973 6.244  -1.221 1.895  0.159  -3.179 H26   A1H1Y 68 
A1H1Y H27   H27 H  0 1 N N N N N N -17.459 6.830  0.993  1.852  -2.080 -2.345 H27   A1H1Y 69 
# 
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 
A1H1Y CL2   C23   SING N N 1  
A1H1Y C23   C22   DOUB Y N 2  
A1H1Y C23   C24   SING Y N 3  
A1H1Y C22   C21   SING Y N 4  
A1H1Y C24   C19   DOUB Y N 5  
A1H1Y C21   CL1   SING N N 6  
A1H1Y C21   C20   DOUB Y N 7  
A1H1Y NAA   N3    DOUB Y N 8  
A1H1Y NAA   N2    SING Y N 9  
A1H1Y C19   C20   SING Y N 10 
A1H1Y C19   N1    SING N N 11 
A1H1Y OP3   C1    SING N N 12 
A1H1Y OP3   C2    SING N N 13 
A1H1Y N3    C4    SING Y N 14 
A1H1Y C3    N2    SING N N 15 
A1H1Y C3    C2    SING N N 16 
A1H1Y C3    "C1'" SING N N 17 
A1H1Y N2    C11   SING Y N 18 
A1H1Y C12   C2    SING N N 19 
A1H1Y C12   C6    SING N N 20 
A1H1Y C12   "O2'" SING N N 21 
A1H1Y C15   C14   SING N N 22 
A1H1Y C15   C16   SING N N 23 
A1H1Y N1    C6    SING N N 24 
A1H1Y N1    C14   SING N N 25 
A1H1Y C6    O6    DOUB N N 26 
A1H1Y "C2'" "C1'" SING N N 27 
A1H1Y "C2'" "O2'" SING N N 28 
A1H1Y "C2'" "C3'" SING N N 29 
A1H1Y C4    C11   DOUB Y N 30 
A1H1Y C4    C5    SING N N 31 
A1H1Y C8    C5    DOUB Y N 32 
A1H1Y C8    C7    SING Y N 33 
A1H1Y "C1'" "O4'" SING N N 34 
A1H1Y F1    C7    SING N N 35 
A1H1Y C14   "C5'" SING N N 36 
A1H1Y C16   C17   SING N N 37 
A1H1Y "O3'" "C3'" SING N N 38 
A1H1Y C5    CAA   SING Y N 39 
A1H1Y C7    C10   DOUB Y N 40 
A1H1Y "C5'" C17   SING N N 41 
A1H1Y "C5'" "O5'" SING N N 42 
A1H1Y CAA   C9    DOUB Y N 43 
A1H1Y C10   C9    SING Y N 44 
A1H1Y C10   F3    SING N N 45 
A1H1Y C9    F2    SING N N 46 
A1H1Y C8    H6    SING N N 47 
A1H1Y C15   H12   SING N N 48 
A1H1Y C15   H11   SING N N 49 
A1H1Y C17   H15   SING N N 50 
A1H1Y C17   H16   SING N N 51 
A1H1Y C20   H19   SING N N 52 
A1H1Y C22   H20   SING N N 53 
A1H1Y C24   H21   SING N N 54 
A1H1Y C1    H2    SING N N 55 
A1H1Y C1    H3    SING N N 56 
A1H1Y C1    H1    SING N N 57 
A1H1Y C2    H4    SING N N 58 
A1H1Y C3    H5    SING N N 59 
A1H1Y CAA   H7    SING N N 60 
A1H1Y C11   H8    SING N N 61 
A1H1Y C12   H9    SING N N 62 
A1H1Y C14   H10   SING N N 63 
A1H1Y C16   H13   SING N N 64 
A1H1Y C16   H14   SING N N 65 
A1H1Y "C5'" H17   SING N N 66 
A1H1Y "O5'" H18   SING N N 67 
A1H1Y "C2'" H22   SING N N 68 
A1H1Y "C3'" H23   SING N N 69 
A1H1Y "C3'" H24   SING N N 70 
A1H1Y "O3'" H25   SING N N 71 
A1H1Y "C1'" H26   SING N N 72 
A1H1Y "O4'" H27   SING N N 73 
# 
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 
A1H1Y InChI            InChI                1.06  "InChI=1S/C27H27Cl2F3N4O6/c1-41-25-23(35-10-18(33-34-35)12-5-16(30)22(32)17(31)6-12)24(39)21(11-37)42-26(25)27(40)36(19-3-2-4-20(19)38)15-8-13(28)7-14(29)9-15/h5-10,19-21,23-26,37-39H,2-4,11H2,1H3/t19-,20-,21+,23-,24-,25+,26+/m0/s1" 
A1H1Y InChIKey         InChI                1.06  BITRQRCAMVUADK-VLPMDROOSA-N                                                                                                                                                                                                              
A1H1Y 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]4CCC[C@@H]4O)c5cc(Cl)cc(Cl)c5"                                                                                                                           
A1H1Y 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]4CCC[CH]4O)c5cc(Cl)cc(Cl)c5"                                                                                                                                     
A1H1Y 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]3CCC[C@@H]3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F"                                                                                                                            
A1H1Y SMILES           "OpenEye OEToolkits" 2.0.7 "COC1C(C(C(OC1C(=O)N(c2cc(cc(c2)Cl)Cl)C3CCCC3O)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H1Y 
_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-oxidanylcyclopentyl]-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 
A1H1Y "Create component" 2024-01-09 PDBE 
A1H1Y "Initial release"  2025-01-29 RCSB 
# 
