data_A1CNK
# 
_chem_comp.id                                    A1CNK 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 F2 N2 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-14 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        612.682 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNK 
_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        9Q1C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CNK C10 C1  C 0 1 Y N N N N N -17.773 -0.542 0.284   -5.005 0.724  0.850  C10 A1CNK 1  
A1CNK C13 C2  C 0 1 N N N N N N -18.646 -2.578 -2.155  -2.760 2.757  -1.083 C13 A1CNK 2  
A1CNK C15 C3  C 0 1 N N N N N N -19.435 -4.765 -3.106  -3.964 3.399  -3.176 C15 A1CNK 3  
A1CNK C17 C4  C 0 1 N N S N N N -19.241 1.059  -4.554  0.863  0.188  -0.033 C17 A1CNK 4  
A1CNK C20 C5  C 0 1 N N N N N N -19.107 3.841  -9.032  7.872  2.087  1.664  C20 A1CNK 5  
A1CNK C21 C6  C 0 1 N N N N N N -19.594 2.468  -4.037  0.608  -1.070 0.800  C21 A1CNK 6  
A1CNK C22 C7  C 0 1 Y N N N N N -18.605 3.494  -4.534  1.613  -2.130 0.430  C22 A1CNK 7  
A1CNK C24 C8  C 0 1 Y N N N N N -18.029 5.363  -5.912  3.741  -3.180 0.767  C24 A1CNK 8  
A1CNK C26 C9  C 0 1 Y N N N N N -16.401 4.400  -4.503  2.252  -4.003 -0.921 C26 A1CNK 9  
A1CNK C28 C10 C 0 1 N N N N N N -18.012 -0.185 5.328   -8.173 -2.355 -1.474 C28 A1CNK 10 
A1CNK C01 C11 C 0 1 N N N N N N -17.583 -3.460 -4.283  -3.038 1.092  -2.926 C01 A1CNK 11 
A1CNK C02 C12 C 0 1 N N N N N N -20.032 -0.536 -2.632  -1.579 0.678  -0.232 C02 A1CNK 12 
A1CNK C03 C13 C 0 1 N N N N N N -18.204 0.740  -6.809  3.285  0.288  -0.274 C03 A1CNK 13 
A1CNK C04 C14 C 0 1 N N N N N N -18.542 0.215  -10.369 5.954  1.068  -1.907 C04 A1CNK 14 
A1CNK C05 C15 C 0 1 N N S N N N -17.459 2.231  -9.725  6.908  0.428  0.238  C05 A1CNK 15 
A1CNK C06 C16 C 0 1 N N N N N N -17.669 3.407  -8.759  6.558  1.287  1.480  C06 A1CNK 16 
A1CNK C07 C17 C 0 1 Y N N N N N -17.994 -1.124 2.997   -7.221 -0.799 0.206  C07 A1CNK 17 
A1CNK C08 C18 C 0 1 Y N N N N N -16.952 -1.665 2.240   -7.220 0.560  -0.045 C08 A1CNK 18 
A1CNK C09 C19 C 0 1 Y N N N N N -16.835 -1.378 0.886   -6.114 1.323  0.282  C09 A1CNK 19 
A1CNK C11 C20 C 0 1 Y N N N N N -18.821 0.013  1.021   -5.002 -0.638 1.090  C11 A1CNK 20 
A1CNK C12 C21 C 0 1 Y N N N N N -18.922 -0.285 2.376   -6.110 -1.399 0.768  C12 A1CNK 21 
A1CNK C14 C22 C 0 1 N N N N N N -18.867 -3.383 -3.450  -3.694 2.262  -2.189 C14 A1CNK 22 
A1CNK C16 C23 C 0 1 N N R N N N -20.197 -0.058 -4.085  -0.232 1.218  0.252  C16 A1CNK 23 
A1CNK C18 C24 C 0 1 N N R N N N -17.760 0.804  -9.204  5.645  0.259  -0.629 C18 A1CNK 24 
A1CNK C19 C25 C 0 1 N N R N N N -18.561 2.474  -10.807 7.813  1.389  -0.582 C19 A1CNK 25 
A1CNK C23 C26 C 0 1 Y N N N N N -18.976 4.449  -5.483  2.816  -2.206 1.106  C23 A1CNK 26 
A1CNK C25 C27 C 0 1 Y N N N N N -16.726 5.369  -5.443  3.460  -4.077 -0.249 C25 A1CNK 27 
A1CNK C27 C28 C 0 1 Y N N N N N -17.301 3.466  -4.040  1.329  -3.029 -0.581 C27 A1CNK 28 
A1CNK C29 C29 C 0 1 N N R N N N -18.109 -1.443 4.476   -8.427 -1.630 -0.150 C29 A1CNK 29 
A1CNK F01 F1  F 0 1 N N N N N N -18.395 6.291  -6.831  4.919  -3.250 1.424  F01 A1CNK 30 
A1CNK F02 F2  F 0 1 N N N N N N -15.146 4.360  -4.010  1.974  -4.881 -1.910 F02 A1CNK 31 
A1CNK N01 N1  N 0 1 N N N N N N -18.712 -1.114 -2.341  -2.606 1.710  -0.070 N01 A1CNK 32 
A1CNK N02 N2  N 0 1 N N N N N N -19.250 1.072  -6.010  2.168  0.752  0.321  N02 A1CNK 33 
A1CNK O01 O1  O 0 1 N N N N N N -18.033 1.227  -1.604  -4.057 3.026  1.432  O01 A1CNK 34 
A1CNK O02 O2  O 0 1 N N N N N N -16.302 -0.596 -1.920  -2.894 0.978  2.270  O02 A1CNK 35 
A1CNK O03 O3  O 0 1 N N N N N N -21.562 0.300  -4.321  -0.297 1.469  1.657  O03 A1CNK 36 
A1CNK O04 O4  O 0 1 N N N N N N -17.071 0.463  -6.467  3.210  -0.597 -1.102 O04 A1CNK 37 
A1CNK O05 O5  O 0 1 N N N N N N -18.671 0.777  -8.087  4.485  0.806  0.051  O05 A1CNK 38 
A1CNK O06 O6  O 0 1 N N N N N N -19.370 1.291  -10.815 6.915  2.060  -1.492 O06 A1CNK 39 
A1CNK O07 O7  O 0 1 N N N N N N -19.304 3.597  -10.438 8.336  2.360  0.334  O07 A1CNK 40 
A1CNK O08 O8  O 0 1 N N N N N N -19.361 -2.048 4.803   -8.666 -2.590 0.881  O08 A1CNK 41 
A1CNK S01 S1  S 0 1 N N N N N N -17.616 -0.167 -1.470  -3.593 1.694  1.260  S01 A1CNK 42 
A1CNK H16 H1  H 0 1 N N N N N N -19.420 -2.870 -1.429  -1.786 2.995  -1.510 H16 A1CNK 43 
A1CNK H15 H2  H 0 1 N N N N N N -17.653 -2.832 -1.755  -3.183 3.649  -0.623 H15 A1CNK 44 
A1CNK H20 H3  H 0 1 N N N N N N -20.352 -4.647 -2.510  -3.022 3.729  -3.616 H20 A1CNK 45 
A1CNK H19 H4  H 0 1 N N N N N N -19.668 -5.307 -4.034  -4.629 3.047  -3.964 H19 A1CNK 46 
A1CNK H18 H5  H 0 1 N N N N N N -18.692 -5.333 -2.527  -4.431 4.233  -2.652 H18 A1CNK 47 
A1CNK H22 H6  H 0 1 N N N N N N -18.229 0.811  -4.202  0.853  -0.070 -1.092 H22 A1CNK 48 
A1CNK H26 H7  H 0 1 N N N N N N -19.812 3.246  -8.433  7.676  3.019  2.195  H26 A1CNK 49 
A1CNK H25 H8  H 0 1 N N N N N N -19.240 4.908  -8.801  8.607  1.491  2.206  H25 A1CNK 50 
A1CNK H27 H9  H 0 1 N N N N N N -20.600 2.738  -4.390  0.705  -0.831 1.859  H27 A1CNK 51 
A1CNK H28 H10 H 0 1 N N N N N N -19.581 2.460  -2.937  -0.399 -1.439 0.603  H28 A1CNK 52 
A1CNK H32 H11 H 0 1 N N N N N N -18.099 -0.454 6.391   -7.303 -3.003 -1.372 H32 A1CNK 53 
A1CNK H34 H12 H 0 1 N N N N N N -17.042 0.303  5.152   -9.045 -2.956 -1.732 H34 A1CNK 54 
A1CNK H33 H13 H 0 1 N N N N N N -18.825 0.505  5.057   -7.991 -1.622 -2.260 H33 A1CNK 55 
A1CNK H01 H14 H 0 1 N N N N N N -17.773 -4.040 -5.198  -3.642 0.824  -3.793 H01 A1CNK 56 
A1CNK H02 H15 H 0 1 N N N N N N -17.260 -2.444 -4.553  -2.040 1.383  -3.254 H02 A1CNK 57 
A1CNK H03 H16 H 0 1 N N N N N N -16.794 -3.952 -3.695  -2.965 0.236  -2.255 H03 A1CNK 58 
A1CNK H04 H17 H 0 1 N N N N N N -20.188 0.324  -1.965  -1.504 0.403  -1.285 H04 A1CNK 59 
A1CNK H05 H18 H 0 1 N N N N N N -20.797 -1.300 -2.430  -1.850 -0.200 0.354  H05 A1CNK 60 
A1CNK H07 H19 H 0 1 N N N N N N -17.862 -0.112 -11.170 6.384  0.420  -2.671 H07 A1CNK 61 
A1CNK H06 H20 H 0 1 N N N N N N -19.154 -0.637 -10.037 5.050  1.548  -2.280 H06 A1CNK 62 
A1CNK H08 H21 H 0 1 N N N N N N -16.459 2.274  -10.180 7.382  -0.520 0.492  H08 A1CNK 63 
A1CNK H10 H22 H 0 1 N N N N N N -17.547 3.084  -7.714  6.356  0.659  2.347  H10 A1CNK 64 
A1CNK H09 H23 H 0 1 N N N N N N -16.964 4.224  -8.975  5.719  1.952  1.274  H09 A1CNK 65 
A1CNK H11 H24 H 0 1 N N N N N N -16.229 -2.314 2.713   -8.088 1.029  -0.484 H11 A1CNK 66 
A1CNK H12 H25 H 0 1 N N N N N N -16.026 -1.798 0.307   -6.117 2.386  0.095  H12 A1CNK 67 
A1CNK H13 H26 H 0 1 N N N N N N -19.541 0.663  0.547   -4.134 -1.107 1.529  H13 A1CNK 68 
A1CNK H14 H27 H 0 1 N N N N N N -19.729 0.138  2.956   -6.111 -2.461 0.965  H14 A1CNK 69 
A1CNK H17 H28 H 0 1 N N N N N N -19.622 -2.851 -4.048  -4.636 1.932  -1.749 H17 A1CNK 70 
A1CNK H21 H29 H 0 1 N N N N N N -19.975 -0.930 -4.718  -0.003 2.146  -0.273 H21 A1CNK 71 
A1CNK H23 H30 H 0 1 N N N N N N -16.832 0.245  -9.014  5.486  -0.792 -0.871 H23 A1CNK 72 
A1CNK H24 H31 H 0 1 N N N N N N -18.076 2.620  -11.783 8.599  0.851  -1.113 H24 A1CNK 73 
A1CNK H29 H32 H 0 1 N N N N N N -19.982 4.474  -5.875  3.036  -1.506 1.898  H29 A1CNK 74 
A1CNK H30 H33 H 0 1 N N N N N N -16.000 6.090  -5.790  4.182  -4.834 -0.517 H30 A1CNK 75 
A1CNK H31 H34 H 0 1 N N N N N N -17.003 2.728  -3.310  0.387  -2.971 -1.105 H31 A1CNK 76 
A1CNK H35 H35 H 0 1 N N N N N N -17.286 -2.117 4.754   -9.298 -0.982 -0.252 H35 A1CNK 77 
A1CNK H36 H36 H 0 1 N N N N N N -20.099 1.349  -6.460  2.228  1.458  0.982  H36 A1CNK 78 
A1CNK H37 H37 H 0 1 N N N N N N -21.662 0.595  -5.219  -0.497 0.686  2.188  H37 A1CNK 79 
A1CNK H38 H38 H 0 1 N N N N N N -19.391 -2.231 5.735   -7.931 -3.201 1.026  H38 A1CNK 80 
# 
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 
A1CNK C01 C14 SING N N 1  
A1CNK C02 C16 SING N N 2  
A1CNK C02 N01 SING N N 3  
A1CNK C03 N02 SING N N 4  
A1CNK C03 O04 DOUB N N 5  
A1CNK C03 O05 SING N N 6  
A1CNK C04 C18 SING N N 7  
A1CNK C04 O06 SING N N 8  
A1CNK C05 C06 SING N N 9  
A1CNK C05 C18 SING N N 10 
A1CNK C05 C19 SING N N 11 
A1CNK C06 C20 SING N N 12 
A1CNK C07 C08 DOUB Y N 13 
A1CNK C07 C12 SING Y N 14 
A1CNK C07 C29 SING N N 15 
A1CNK C08 C09 SING Y N 16 
A1CNK C09 C10 DOUB Y N 17 
A1CNK C10 C11 SING Y N 18 
A1CNK C10 S01 SING N N 19 
A1CNK C11 C12 DOUB Y N 20 
A1CNK C13 C14 SING N N 21 
A1CNK C13 N01 SING N N 22 
A1CNK C14 C15 SING N N 23 
A1CNK C16 C17 SING N N 24 
A1CNK C16 O03 SING N N 25 
A1CNK C17 C21 SING N N 26 
A1CNK C17 N02 SING N N 27 
A1CNK C18 O05 SING N N 28 
A1CNK C19 O06 SING N N 29 
A1CNK C19 O07 SING N N 30 
A1CNK C20 O07 SING N N 31 
A1CNK C21 C22 SING N N 32 
A1CNK C22 C23 DOUB Y N 33 
A1CNK C22 C27 SING Y N 34 
A1CNK C23 C24 SING Y N 35 
A1CNK C24 C25 DOUB Y N 36 
A1CNK C24 F01 SING N N 37 
A1CNK C25 C26 SING Y N 38 
A1CNK C26 C27 DOUB Y N 39 
A1CNK C26 F02 SING N N 40 
A1CNK C28 C29 SING N N 41 
A1CNK C29 O08 SING N N 42 
A1CNK N01 S01 SING N N 43 
A1CNK O01 S01 DOUB N N 44 
A1CNK O02 S01 DOUB N N 45 
A1CNK C13 H16 SING N N 46 
A1CNK C13 H15 SING N N 47 
A1CNK C15 H20 SING N N 48 
A1CNK C15 H19 SING N N 49 
A1CNK C15 H18 SING N N 50 
A1CNK C17 H22 SING N N 51 
A1CNK C20 H26 SING N N 52 
A1CNK C20 H25 SING N N 53 
A1CNK C21 H27 SING N N 54 
A1CNK C21 H28 SING N N 55 
A1CNK C28 H32 SING N N 56 
A1CNK C28 H34 SING N N 57 
A1CNK C28 H33 SING N N 58 
A1CNK C01 H01 SING N N 59 
A1CNK C01 H02 SING N N 60 
A1CNK C01 H03 SING N N 61 
A1CNK C02 H04 SING N N 62 
A1CNK C02 H05 SING N N 63 
A1CNK C04 H07 SING N N 64 
A1CNK C04 H06 SING N N 65 
A1CNK C05 H08 SING N N 66 
A1CNK C06 H10 SING N N 67 
A1CNK C06 H09 SING N N 68 
A1CNK C08 H11 SING N N 69 
A1CNK C09 H12 SING N N 70 
A1CNK C11 H13 SING N N 71 
A1CNK C12 H14 SING N N 72 
A1CNK C14 H17 SING N N 73 
A1CNK C16 H21 SING N N 74 
A1CNK C18 H23 SING N N 75 
A1CNK C19 H24 SING N N 76 
A1CNK C23 H29 SING N N 77 
A1CNK C25 H30 SING N N 78 
A1CNK C27 H31 SING N N 79 
A1CNK C29 H35 SING N N 80 
A1CNK N02 H36 SING N N 81 
A1CNK O03 H37 SING N N 82 
A1CNK O08 H38 SING N N 83 
# 
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 
A1CNK SMILES           ACDLabs              14.52   "CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                             
A1CNK InChI            InChI                1.06    "InChI=1S/C29H38F2N2O8S/c1-17(2)14-33(42(37,38)23-6-4-20(5-7-23)18(3)34)15-26(35)25(12-19-10-21(30)13-22(31)11-19)32-29(36)41-27-16-40-28-24(27)8-9-39-28/h4-7,10-11,13,17-18,24-28,34-35H,8-9,12,14-16H2,1-3H3,(H,32,36)/t18-,24+,25+,26-,27+,28-/m1/s1" 
A1CNK InChIKey         InChI                1.06    YGCDTSFGKDOJLN-BBUOLNBTSA-N                                                                                                                                                                                                                               
A1CNK SMILES_CANONICAL CACTVS               3.385   "CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O"                                                                                                                                                
A1CNK SMILES           CACTVS               3.385   "CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O"                                                                                                                                                         
A1CNK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O"                                                                                                                                                    
A1CNK SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O"                                                                                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CNK "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate"                                                         
A1CNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-[3,5-bis(fluoranyl)phenyl]-4-[2-methylpropyl-[4-[(1~{R})-1-oxidanylethyl]phenyl]sulfonyl-amino]-3-oxidanyl-butan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CNK "Create component" 2025-08-14 RCSB 
A1CNK "Initial release"  2025-12-24 RCSB 
# 
