data_A1CNJ
# 
_chem_comp.id                                    A1CNJ 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 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                        624.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNJ 
_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        9Q13 
_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 
A1CNJ C10 C1  C 0 1 Y N N N N N -16.803 -1.941 0.103   -4.629  0.791  -1.175 C10 A1CNJ 1  
A1CNJ C13 C2  C 0 1 N N N N N N -18.859 -2.706 -2.792  -2.685  -2.710 1.104  C13 A1CNJ 2  
A1CNJ C15 C3  C 0 1 N N R N N N -17.723 0.507  -9.605  5.780   -0.349 0.527  C15 A1CNJ 3  
A1CNJ C17 C4  C 0 1 N N N N N N -17.437 3.126  -9.107  6.835   -1.756 -1.270 C17 A1CNJ 4  
A1CNJ C20 C5  C 0 1 Y N N N N N -16.878 5.648  -5.954  3.647   4.020  0.240  C20 A1CNJ 5  
A1CNJ C21 C6  C 0 1 Y N N N N N -18.208 5.646  -6.341  2.451   3.949  0.933  C21 A1CNJ 6  
A1CNJ C22 C7  C 0 1 Y N N N N N -19.115 4.689  -5.917  1.510   2.991  0.594  C22 A1CNJ 7  
A1CNJ C24 C8  C 0 1 N N N N N N -19.729 -4.879 -3.661  -4.521  -1.420 2.203  C24 A1CNJ 8  
A1CNJ C26 C9  C 0 1 N N N N N N -18.131 0.334  3.985   -8.962  0.929  0.773  C26 A1CNJ 9  
A1CNJ C28 C10 C 0 1 Y N N N N N -18.162 -0.071 1.641   -7.043  -0.174 -0.224 C28 A1CNJ 10 
A1CNJ C01 C11 C 0 1 N N N N N N -19.841 -0.419 -3.124  -1.454  -0.669 0.236  C01 A1CNJ 11 
A1CNJ C02 C12 C 0 1 N N S N N N -19.188 1.212  -5.064  0.991   -0.207 0.006  C02 A1CNJ 12 
A1CNJ C03 C13 C 0 1 N N N N N N -18.253 0.507  -7.254  3.415   -0.343 0.208  C03 A1CNJ 13 
A1CNJ C04 C14 C 0 1 N N S N N N -17.314 1.922  -10.058 7.025   -0.510 -0.370 C04 A1CNJ 14 
A1CNJ C05 C15 C 0 1 N N R N N N -18.373 2.284  -11.160 8.106   -1.022 0.631  C05 A1CNJ 15 
A1CNJ C06 C16 C 0 1 N N N N N N -18.893 3.533  -9.283  8.247   -2.378 -1.288 C06 A1CNJ 16 
A1CNJ C07 C17 C 0 1 N N N N N N -19.625 2.607  -4.569  0.740   1.065  -0.806 C07 A1CNJ 17 
A1CNJ C08 C18 C 0 1 Y N N N N N -17.344 3.644  -4.649  2.959   2.176  -1.130 C08 A1CNJ 18 
A1CNJ C09 C19 C 0 1 Y N N N N N -16.890 -2.126 1.481   -5.674  1.660  -0.929 C09 A1CNJ 19 
A1CNJ C11 C20 C 0 1 Y N N N N N -17.399 -0.822 -0.477  -4.791  -0.564 -0.951 C11 A1CNJ 20 
A1CNJ C12 C21 C 0 1 Y N N N N N -18.084 0.131  0.272   -5.995  -1.045 -0.477 C12 A1CNJ 21 
A1CNJ C14 C22 C 0 1 N N R N N N -20.072 0.056  -4.568  -0.121  -1.220 -0.276 C14 A1CNJ 22 
A1CNJ C16 C23 C 0 1 N N N N N N -18.473 0.003  -10.848 6.095   -1.178 1.785  C16 A1CNJ 23 
A1CNJ C18 C24 C 0 1 Y N N N N N -18.678 3.677  -5.060  1.765   2.106  -0.437 C18 A1CNJ 24 
A1CNJ C19 C25 C 0 1 Y N N N N N -16.486 4.624  -5.104  3.898   3.137  -0.796 C19 A1CNJ 25 
A1CNJ C23 C26 C 0 1 N N N N N N -19.405 -3.426 -4.038  -3.141  -2.048 2.406  C23 A1CNJ 26 
A1CNJ C25 C27 C 0 1 N N N N N N -18.434 -3.371 -5.213  -3.218  -3.101 3.514  C25 A1CNJ 27 
A1CNJ C27 C28 C 0 1 N N N N N N -18.815 0.801  2.686   -8.437  -0.443 0.300  C27 A1CNJ 28 
A1CNJ C29 C29 C 0 1 Y N N N N N -17.569 -1.186 2.239   -6.884  1.179  -0.458 C29 A1CNJ 29 
A1CNJ C30 C30 C 0 1 N N R N N N -17.801 -1.151 3.737   -8.161  1.912  -0.108 C30 A1CNJ 30 
A1CNJ F01 F1  F 0 1 N N N N N N -15.200 4.577  -4.695  5.065   3.205  -1.474 F01 A1CNJ 31 
A1CNJ F02 F2  F 0 1 N N N N N N -18.644 6.625  -7.173  2.202   4.813  1.941  F02 A1CNJ 32 
A1CNJ N01 N1  N 0 1 N N N N N N -18.637 -1.256 -2.986  -2.497  -1.685 0.075  N01 A1CNJ 33 
A1CNJ N02 N2  N 0 1 N N N N N N -19.177 1.174  -6.521  2.283   -0.783 -0.375 N02 A1CNJ 34 
A1CNJ O01 O1  O 0 1 N N N N N N -17.336 0.866  -2.448  -4.036  -2.972 -1.362 O01 A1CNJ 35 
A1CNJ O02 O2  O 0 1 N N N N N N -16.150 -1.380 -2.722  -2.692  -1.091 -2.312 O02 A1CNJ 36 
A1CNJ O03 O3  O 0 1 N N N N N N -21.431 0.493  -4.713  -0.210  -1.450 -1.683 O03 A1CNJ 37 
A1CNJ O04 O4  O 0 1 N N N N N N -17.215 0.028  -6.849  3.364   0.532  1.050  O04 A1CNJ 38 
A1CNJ O05 O5  O 0 1 N N N N N N -18.693 0.466  -8.544  4.603   -0.872 -0.142 O05 A1CNJ 39 
A1CNJ O06 O6  O 0 1 N N N N N N -19.208 1.127  -11.298 7.361   -1.817 1.573  O06 A1CNJ 40 
A1CNJ O07 O7  O 0 1 N N N N N N -19.110 3.383  -10.708 8.949   -1.890 -0.140 O07 A1CNJ 41 
A1CNJ O08 O8  O 0 1 N N N N N N -18.902 -1.931 4.200   -7.865  3.103  0.623  O08 A1CNJ 42 
A1CNJ S01 S1  S 0 1 N N N N N N -17.275 -0.584 -2.250  -3.462  -1.675 -1.271 S01 A1CNJ 43 
A1CNJ H12 H1  H 0 1 N N N N N N -16.278 -2.658 -0.511  -3.688  1.169  -1.546 H12 A1CNJ 44 
A1CNJ H15 H2  H 0 1 N N N N N N -19.579 -2.839 -1.972  -1.744  -3.234 1.273  H15 A1CNJ 45 
A1CNJ H14 H3  H 0 1 N N N N N N -17.900 -3.169 -2.517  -3.443  -3.422 0.774  H14 A1CNJ 46 
A1CNJ H17 H4  H 0 1 N N N N N N -16.839 -0.113 -9.396  5.633   0.699  0.790  H17 A1CNJ 47 
A1CNJ H20 H5  H 0 1 N N N N N N -17.228 2.835  -8.067  6.114   -2.445 -0.829 H20 A1CNJ 48 
A1CNJ H21 H6  H 0 1 N N N N N N -16.758 3.939  -9.404  6.525   -1.465 -2.274 H21 A1CNJ 49 
A1CNJ H22 H7  H 0 1 N N N N N N -16.186 6.404  -6.295  4.381   4.766  0.504  H22 A1CNJ 50 
A1CNJ H23 H8  H 0 1 N N N N N N -20.144 4.725  -6.244  0.577   2.935  1.135  H23 A1CNJ 51 
A1CNJ H26 H9  H 0 1 N N N N N N -20.121 -5.408 -4.542  -5.242  -2.199 1.956  H26 A1CNJ 52 
A1CNJ H25 H10 H 0 1 N N N N N N -18.814 -5.379 -3.310  -4.830  -0.916 3.119  H25 A1CNJ 53 
A1CNJ H27 H11 H 0 1 N N N N N N -20.484 -4.890 -2.861  -4.475  -0.696 1.388  H27 A1CNJ 54 
A1CNJ H31 H12 H 0 1 N N N N N N -17.213 0.911  4.169   -10.032 1.021  0.582  H31 A1CNJ 55 
A1CNJ H32 H13 H 0 1 N N N N N N -18.811 0.443  4.843   -8.741  1.086  1.828  H32 A1CNJ 56 
A1CNJ H01 H14 H 0 1 N N N N N N -19.732 0.464  -2.477  -1.359  -0.410 1.291  H01 A1CNJ 57 
A1CNJ H02 H15 H 0 1 N N N N N N -20.715 -1.004 -2.802  -1.722  0.221  -0.334 H02 A1CNJ 58 
A1CNJ H03 H16 H 0 1 N N N N N N -18.166 1.033  -4.698  1.000   0.036  1.068  H03 A1CNJ 59 
A1CNJ H04 H17 H 0 1 N N N N N N -16.310 1.897  -10.506 7.304   0.398  -0.904 H04 A1CNJ 60 
A1CNJ H05 H18 H 0 1 N N N N N N -17.850 2.508  -12.102 8.654   -0.211 1.110  H05 A1CNJ 61 
A1CNJ H06 H19 H 0 1 N N N N N N -19.559 2.871  -8.711  8.173   -3.464 -1.242 H06 A1CNJ 62 
A1CNJ H07 H20 H 0 1 N N N N N N -19.052 4.575  -8.967  8.771   -2.080 -2.196 H07 A1CNJ 63 
A1CNJ H09 H21 H 0 1 N N N N N N -20.636 2.822  -4.945  0.819   0.839  -1.870 H09 A1CNJ 64 
A1CNJ H08 H22 H 0 1 N N N N N N -19.634 2.612  -3.469  -0.258  1.444  -0.588 H08 A1CNJ 65 
A1CNJ H10 H23 H 0 1 N N N N N N -16.991 2.867  -3.988  3.157   1.484  -1.935 H10 A1CNJ 66 
A1CNJ H11 H24 H 0 1 N N N N N N -16.436 -2.987 1.950   -5.547  2.718  -1.105 H11 A1CNJ 67 
A1CNJ H13 H25 H 0 1 N N N N N N -18.537 0.993  -0.195  -6.121  -2.103 -0.302 H13 A1CNJ 68 
A1CNJ H16 H26 H 0 1 N N N N N N -19.901 -0.803 -5.233  0.104   -2.157 0.232  H16 A1CNJ 69 
A1CNJ H18 H27 H 0 1 N N N N N N -17.765 -0.333 -11.620 6.152   -0.524 2.655  H18 A1CNJ 70 
A1CNJ H19 H28 H 0 1 N N N N N N -19.149 -0.824 -10.586 5.321   -1.931 1.936  H19 A1CNJ 71 
A1CNJ H24 H29 H 0 1 N N N N N N -20.341 -2.931 -4.338  -2.428  -1.274 2.689  H24 A1CNJ 72 
A1CNJ H29 H30 H 0 1 N N N N N N -18.870 -3.898 -6.075  -2.235  -3.548 3.659  H29 A1CNJ 73 
A1CNJ H28 H31 H 0 1 N N N N N N -18.244 -2.322 -5.483  -3.543  -2.629 4.441  H28 A1CNJ 74 
A1CNJ H30 H32 H 0 1 N N N N N N -17.487 -3.854 -4.929  -3.932  -3.874 3.231  H30 A1CNJ 75 
A1CNJ H33 H33 H 0 1 N N N N N N -19.901 0.630  2.725   -8.399  -1.142 1.135  H33 A1CNJ 76 
A1CNJ H34 H34 H 0 1 N N N N N N -18.619 1.866  2.494   -9.070  -0.837 -0.495 H34 A1CNJ 77 
A1CNJ H35 H35 H 0 1 N N N N N N -16.874 -1.416 4.266   -8.721  2.151  -1.012 H35 A1CNJ 78 
A1CNJ H36 H36 H 0 1 N N N N N N -19.895 1.670  -7.009  2.324   -1.482 -1.047 H36 A1CNJ 79 
A1CNJ H37 H37 H 0 1 N N N N N N -21.576 0.787  -5.605  -0.409  -0.657 -2.200 H37 A1CNJ 80 
A1CNJ H38 H38 H 0 1 N N N N N N -18.720 -2.852 4.057   -7.362  3.758  0.119  H38 A1CNJ 81 
# 
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 
A1CNJ C01 C14 SING N N 1  
A1CNJ C01 N01 SING N N 2  
A1CNJ C02 C07 SING N N 3  
A1CNJ C02 C14 SING N N 4  
A1CNJ C02 N02 SING N N 5  
A1CNJ C03 N02 SING N N 6  
A1CNJ C03 O04 DOUB N N 7  
A1CNJ C03 O05 SING N N 8  
A1CNJ C04 C05 SING N N 9  
A1CNJ C04 C15 SING N N 10 
A1CNJ C04 C17 SING N N 11 
A1CNJ C05 O06 SING N N 12 
A1CNJ C05 O07 SING N N 13 
A1CNJ C06 C17 SING N N 14 
A1CNJ C06 O07 SING N N 15 
A1CNJ C07 C18 SING N N 16 
A1CNJ C08 C18 DOUB Y N 17 
A1CNJ C08 C19 SING Y N 18 
A1CNJ C09 C10 DOUB Y N 19 
A1CNJ C09 C29 SING Y N 20 
A1CNJ C10 C11 SING Y N 21 
A1CNJ C11 C12 DOUB Y N 22 
A1CNJ C11 S01 SING N N 23 
A1CNJ C12 C28 SING Y N 24 
A1CNJ C13 C23 SING N N 25 
A1CNJ C13 N01 SING N N 26 
A1CNJ C14 O03 SING N N 27 
A1CNJ C15 C16 SING N N 28 
A1CNJ C15 O05 SING N N 29 
A1CNJ C16 O06 SING N N 30 
A1CNJ C18 C22 SING Y N 31 
A1CNJ C19 C20 DOUB Y N 32 
A1CNJ C19 F01 SING N N 33 
A1CNJ C20 C21 SING Y N 34 
A1CNJ C21 C22 DOUB Y N 35 
A1CNJ C21 F02 SING N N 36 
A1CNJ C23 C24 SING N N 37 
A1CNJ C23 C25 SING N N 38 
A1CNJ C26 C27 SING N N 39 
A1CNJ C26 C30 SING N N 40 
A1CNJ C27 C28 SING N N 41 
A1CNJ C28 C29 DOUB Y N 42 
A1CNJ C29 C30 SING N N 43 
A1CNJ C30 O08 SING N N 44 
A1CNJ N01 S01 SING N N 45 
A1CNJ O01 S01 DOUB N N 46 
A1CNJ O02 S01 DOUB N N 47 
A1CNJ C10 H12 SING N N 48 
A1CNJ C13 H15 SING N N 49 
A1CNJ C13 H14 SING N N 50 
A1CNJ C15 H17 SING N N 51 
A1CNJ C17 H20 SING N N 52 
A1CNJ C17 H21 SING N N 53 
A1CNJ C20 H22 SING N N 54 
A1CNJ C22 H23 SING N N 55 
A1CNJ C24 H26 SING N N 56 
A1CNJ C24 H25 SING N N 57 
A1CNJ C24 H27 SING N N 58 
A1CNJ C26 H31 SING N N 59 
A1CNJ C26 H32 SING N N 60 
A1CNJ C01 H01 SING N N 61 
A1CNJ C01 H02 SING N N 62 
A1CNJ C02 H03 SING N N 63 
A1CNJ C04 H04 SING N N 64 
A1CNJ C05 H05 SING N N 65 
A1CNJ C06 H06 SING N N 66 
A1CNJ C06 H07 SING N N 67 
A1CNJ C07 H09 SING N N 68 
A1CNJ C07 H08 SING N N 69 
A1CNJ C08 H10 SING N N 70 
A1CNJ C09 H11 SING N N 71 
A1CNJ C12 H13 SING N N 72 
A1CNJ C14 H16 SING N N 73 
A1CNJ C16 H18 SING N N 74 
A1CNJ C16 H19 SING N N 75 
A1CNJ C23 H24 SING N N 76 
A1CNJ C25 H29 SING N N 77 
A1CNJ C25 H28 SING N N 78 
A1CNJ C25 H30 SING N N 79 
A1CNJ C27 H33 SING N N 80 
A1CNJ C27 H34 SING N N 81 
A1CNJ C30 H35 SING N N 82 
A1CNJ N02 H36 SING N N 83 
A1CNJ O03 H37 SING N N 84 
A1CNJ O08 H38 SING N N 85 
# 
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 
A1CNJ SMILES           ACDLabs              14.52   "OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                                   
A1CNJ InChI            InChI                1.06    "InChI=1S/C30H38F2N2O8S/c1-17(2)14-34(43(38,39)22-4-5-23-19(12-22)3-6-26(23)35)15-27(36)25(11-18-9-20(31)13-21(32)10-18)33-30(37)42-28-16-41-29-24(28)7-8-40-29/h4-5,9-10,12-13,17,24-29,35-36H,3,6-8,11,14-16H2,1-2H3,(H,33,37)/t24-,25-,26+,27+,28-,29+/m0/s1" 
A1CNJ InChIKey         InChI                1.06    ONIZIZRIOJVEAP-OUDUKYORSA-N                                                                                                                                                                                                                                      
A1CNJ 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)c4ccc5[C@H](O)CCc5c4"                                                                                                                                                       
A1CNJ 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)c4ccc5[CH](O)CCc5c4"                                                                                                                                                               
A1CNJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@H]5O"                                                                                                                                                          
A1CNJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O"                                                                                                                                                                                   
# 
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 
A1CNJ "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate"                                                                  
A1CNJ "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-[[(1~{R})-1-oxidanyl-2,3-dihydro-1~{H}-inden-5-yl]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 
A1CNJ "Create component" 2025-08-14 RCSB 
A1CNJ "Initial release"  2025-12-24 RCSB 
# 
