data_A1CNZ
# 
_chem_comp.id                                    A1CNZ 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 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                     2025-08-20 
_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                        588.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNZ 
_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        9Q3T 
_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 
A1CNZ C10 C1  C 0 1 Y N N N N N -6.695  -15.559 12.097 -4.615 0.979  -1.143 C10 A1CNZ 1  
A1CNZ C13 C2  C 0 1 N N N N N N -6.934  -17.404 9.297  -2.392 -2.514 0.889  C13 A1CNZ 2  
A1CNZ C15 C3  C 0 1 N N R N N N -9.193  -14.864 2.314  6.018  0.040  0.552  C15 A1CNZ 3  
A1CNZ C17 C4  C 0 1 N N N N N N -11.305 -13.491 2.764  7.117  -1.249 -1.306 C17 A1CNZ 4  
A1CNZ C20 C5  C 0 1 Y N N N N N -12.912 -11.647 5.960  3.805  4.376  0.474  C20 A1CNZ 5  
A1CNZ C21 C6  C 0 1 Y N N N N N -13.559 -12.785 5.508  2.604  4.247  1.147  C21 A1CNZ 6  
A1CNZ C22 C7  C 0 1 Y N N N N N -13.194 -14.045 5.978  1.686  3.295  0.747  C22 A1CNZ 7  
A1CNZ C24 C8  C 0 1 N N N N N N -5.144  -18.826 8.354  -3.635 -3.268 2.921  C24 A1CNZ 8  
A1CNZ C26 C9  C 0 1 N N N N N N -8.808  -15.560 16.131 -8.818 0.566  1.038  C26 A1CNZ 9  
A1CNZ C28 C10 C 0 1 Y N N N N N -8.815  -15.965 13.882 -6.852 -0.281 -0.108 C28 A1CNZ 10 
A1CNZ C01 C11 C 0 1 N N N N N N -9.434  -17.357 8.798  -1.206 -0.394 0.158  C01 A1CNZ 11 
A1CNZ C02 C12 C 0 1 N N S N N N -10.355 -15.944 6.908  1.232  0.123  -0.018 C02 A1CNZ 12 
A1CNZ C03 C13 C 0 1 N N N N N N -9.495  -15.261 4.661  3.656  0.021  0.205  C03 A1CNZ 13 
A1CNZ C04 C14 C 0 1 N N S N N N -10.216 -13.845 1.776  7.274  -0.050 -0.338 C04 A1CNZ 14 
A1CNZ C05 C15 C 0 1 N N R N N N -10.984 -14.608 0.665  8.354  -0.596 0.647  C05 A1CNZ 15 
A1CNZ C06 C16 C 0 1 N N N N N N -12.468 -14.400 2.425  8.541  -1.843 -1.340 C06 A1CNZ 16 
A1CNZ C07 C17 C 0 1 N N N N N N -11.741 -15.546 7.413  0.967  1.433  -0.763 C07 A1CNZ 17 
A1CNZ C08 C18 C 0 1 Y N N N N N -11.514 -13.035 7.354  3.168  2.600  -1.001 C08 A1CNZ 18 
A1CNZ C09 C19 C 0 1 Y N N N N N -6.405  -15.832 13.431 -5.732 1.718  -0.803 C09 A1CNZ 19 
A1CNZ C11 C20 C 0 1 Y N N N N N -8.018  -15.516 11.672 -4.617 -0.392 -0.970 C11 A1CNZ 20 
A1CNZ C12 C21 C 0 1 Y N N N N N -9.093  -15.706 12.533 -5.734 -1.021 -0.454 C12 A1CNZ 21 
A1CNZ C14 C22 C 0 1 N N R N N N -9.854  -17.330 7.327  0.142  -0.892 -0.367 C14 A1CNZ 22 
A1CNZ C16 C23 C 0 1 N N N N N N -9.032  -15.706 1.045  6.334  -0.850 1.767  C16 A1CNZ 23 
A1CNZ C18 C24 C 0 1 Y N N N N N -12.157 -14.190 6.898  1.968  2.471  -0.327 C18 A1CNZ 24 
A1CNZ C19 C25 C 0 1 Y N N N N N -11.888 -11.775 6.892  4.084  3.556  -0.604 C19 A1CNZ 25 
A1CNZ C23 C26 C 0 1 N N N N N N -6.339  -17.947 7.984  -3.344 -2.078 2.004  C23 A1CNZ 26 
A1CNZ C25 C27 C 0 1 N N N N N N -5.879  -16.792 7.106  -2.697 -0.955 2.816  C25 A1CNZ 27 
A1CNZ C27 C28 C 0 1 N N N N N N -9.742  -16.225 15.087 -8.177 -0.721 0.478  C27 A1CNZ 28 
A1CNZ C29 C29 C 0 1 Y N N N N N -7.465  -16.031 14.326 -6.854 1.089  -0.290 C29 A1CNZ 29 
A1CNZ C30 C30 C 0 1 N N R N N N -7.486  -16.330 15.833 -8.180 1.663  0.161  C30 A1CNZ 30 
A1CNZ N01 N1  N 0 1 N N N N N N -8.183  -16.639 9.098  -2.228 -1.418 -0.069 N01 A1CNZ 31 
A1CNZ N02 N2  N 0 1 N N N N N N -10.379 -15.898 5.451  2.539  -0.408 -0.414 N02 A1CNZ 32 
A1CNZ O01 O1  O 0 1 N N N N N N -9.729  -14.737 9.834  -3.655 -2.661 -1.653 O01 A1CNZ 33 
A1CNZ O02 O2  O 0 1 N N N N N N -7.285  -14.281 9.470  -2.487 -0.572 -2.373 O02 A1CNZ 34 
A1CNZ O03 O3  O 0 1 N N N N N N -10.903 -18.272 7.144  0.073  -1.048 -1.786 O03 A1CNZ 35 
A1CNZ O04 O4  O 0 1 N N N N N N -8.653  -14.478 5.021  3.580  0.848  1.092  O04 A1CNZ 36 
A1CNZ O05 O5  O 0 1 N N N N N N -9.714  -15.666 3.374  4.857  -0.467 -0.159 O05 A1CNZ 37 
A1CNZ O06 O6  O 0 1 N N N N N N -10.344 -15.875 0.575  7.614  -1.454 1.536  O06 A1CNZ 38 
A1CNZ O07 O7  O 0 1 N N N N N N -12.322 -14.747 1.041  9.222  -1.405 -0.160 O07 A1CNZ 39 
A1CNZ O08 O8  O 0 1 N N N N N N -7.595  -17.694 16.177 -7.971 2.852  0.927  O08 A1CNZ 40 
A1CNZ S01 S1  S 0 1 N N N N N N -8.336  -15.173 9.940  -3.197 -1.338 -1.410 S01 A1CNZ 41 
A1CNZ H12 H1  H 0 1 N N N N N N -5.894  -15.381 11.394 -3.743 1.472  -1.546 H12 A1CNZ 42 
A1CNZ H14 H2  H 0 1 N N N N N N -7.147  -18.254 9.962  -1.423 -2.771 1.317  H14 A1CNZ 43 
A1CNZ H15 H3  H 0 1 N N N N N N -6.192  -16.745 9.771  -2.805 -3.385 0.378  H15 A1CNZ 44 
A1CNZ H17 H4  H 0 1 N N N N N N -8.248  -14.368 2.582  5.848  1.069  0.869  H17 A1CNZ 45 
A1CNZ H21 H5  H 0 1 N N N N N N -10.963 -13.671 3.794  6.405  -1.974 -0.911 H21 A1CNZ 46 
A1CNZ H20 H6  H 0 1 N N N N N N -11.596 -12.436 2.654  6.813  -0.910 -2.296 H20 A1CNZ 47 
A1CNZ H23 H7  H 0 1 N N N N N N -13.199 -10.673 5.593  4.522  5.120  0.786  H23 A1CNZ 48 
A1CNZ H24 H8  H 0 1 N N N N N N -14.355 -12.695 4.784  2.385  4.890  1.987  H24 A1CNZ 49 
A1CNZ H25 H9  H 0 1 N N N N N N -13.721 -14.919 5.625  0.748  3.194  1.273  H25 A1CNZ 50 
A1CNZ H28 H10 H 0 1 N N N N N N -4.691  -19.234 7.438  -2.703 -3.626 3.358  H28 A1CNZ 51 
A1CNZ H27 H11 H 0 1 N N N N N N -4.399  -18.224 8.895  -4.313 -2.957 3.715  H27 A1CNZ 52 
A1CNZ H29 H12 H 0 1 N N N N N N -5.482  -19.653 8.995  -4.096 -4.069 2.342  H29 A1CNZ 53 
A1CNZ H34 H13 H 0 1 N N N N N N -8.701  -14.480 15.954 -9.900 0.547  0.910  H34 A1CNZ 54 
A1CNZ H33 H14 H 0 1 N N N N N N -9.158  -15.730 17.160 -8.554 0.705  2.087  H33 A1CNZ 55 
A1CNZ H02 H15 H 0 1 N N N N N N -10.240 -16.902 9.392  -1.127 -0.190 1.226  H02 A1CNZ 56 
A1CNZ H01 H16 H 0 1 N N N N N N -9.306  -18.408 9.098  -1.485 0.520  -0.366 H01 A1CNZ 57 
A1CNZ H03 H17 H 0 1 N N N N N N -9.634  -15.199 7.275  1.226  0.309  1.056  H03 A1CNZ 58 
A1CNZ H04 H18 H 0 1 N N N N N N -9.719  -12.949 1.375  7.542  0.891  -0.819 H04 A1CNZ 59 
A1CNZ H05 H19 H 0 1 N N N N N N -10.891 -14.054 -0.281 8.882  0.198  1.175  H05 A1CNZ 60 
A1CNZ H07 H20 H 0 1 N N N N N N -12.438 -15.305 3.049  8.487  -2.932 -1.353 H07 A1CNZ 61 
A1CNZ H06 H21 H 0 1 N N N N N N -13.421 -13.875 2.587  9.069  -1.487 -2.225 H06 A1CNZ 62 
A1CNZ H09 H22 H 0 1 N N N N N N -12.472 -16.295 7.074  1.061  1.265  -1.837 H09 A1CNZ 63 
A1CNZ H08 H23 H 0 1 N N N N N N -11.725 -15.520 8.513  -0.041 1.782  -0.537 H08 A1CNZ 64 
A1CNZ H10 H24 H 0 1 N N N N N N -10.715 -13.121 8.076  3.388  1.957  -1.840 H10 A1CNZ 65 
A1CNZ H11 H25 H 0 1 N N N N N N -5.381  -15.889 13.770 -5.730 2.790  -0.938 H11 A1CNZ 66 
A1CNZ H13 H26 H 0 1 N N N N N N -10.110 -15.656 12.174 -5.734 -2.092 -0.320 H13 A1CNZ 67 
A1CNZ H16 H27 H 0 1 N N N N N N -8.987  -17.597 6.705  0.379  -1.852 0.093  H16 A1CNZ 68 
A1CNZ H19 H28 H 0 1 N N N N N N -8.416  -15.178 0.302  6.369  -0.243 2.672  H19 A1CNZ 69 
A1CNZ H18 H29 H 0 1 N N N N N N -8.573  -16.678 1.277  5.572  -1.623 1.868  H18 A1CNZ 70 
A1CNZ H22 H30 H 0 1 N N N N N N -11.381 -10.895 7.259  5.022  3.657  -1.130 H22 A1CNZ 71 
A1CNZ H26 H31 H 0 1 N N N N N N -7.094  -18.545 7.453  -4.276 -1.720 1.567  H26 A1CNZ 72 
A1CNZ H32 H32 H 0 1 N N N N N N -5.456  -17.188 6.171  -2.613 -0.061 2.198  H32 A1CNZ 73 
A1CNZ H30 H33 H 0 1 N N N N N N -6.737  -16.143 6.874  -3.313 -0.736 3.689  H30 A1CNZ 74 
A1CNZ H31 H34 H 0 1 N N N N N N -5.112  -16.210 7.638  -1.705 -1.266 3.142  H31 A1CNZ 75 
A1CNZ H36 H35 H 0 1 N N N N N N -9.904  -17.296 15.279 -8.015 -1.443 1.278  H36 A1CNZ 76 
A1CNZ H35 H36 H 0 1 N N N N N N -10.714 -15.717 14.997 -8.809 -1.152 -0.299 H35 A1CNZ 77 
A1CNZ H37 H37 H 0 1 N N N N N N -6.640  -15.838 16.334 -8.813 1.874  -0.701 H37 A1CNZ 78 
A1CNZ H38 H38 H 0 1 N N N N N N -11.123 -16.386 4.995  2.600  -1.068 -1.122 H38 A1CNZ 79 
A1CNZ H39 H39 H 0 1 N N N N N N -11.177 -18.269 6.234  -0.135 -0.232 -2.261 H39 A1CNZ 80 
A1CNZ H40 H40 H 0 1 N N N N N N -6.776  -18.136 15.985 -7.572 3.577  0.427  H40 A1CNZ 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 
A1CNZ C01 C14 SING N N 1  
A1CNZ C01 N01 SING N N 2  
A1CNZ C02 C07 SING N N 3  
A1CNZ C02 C14 SING N N 4  
A1CNZ C02 N02 SING N N 5  
A1CNZ C03 N02 SING N N 6  
A1CNZ C03 O04 DOUB N N 7  
A1CNZ C03 O05 SING N N 8  
A1CNZ C04 C05 SING N N 9  
A1CNZ C04 C15 SING N N 10 
A1CNZ C04 C17 SING N N 11 
A1CNZ C05 O06 SING N N 12 
A1CNZ C05 O07 SING N N 13 
A1CNZ C06 C17 SING N N 14 
A1CNZ C06 O07 SING N N 15 
A1CNZ C07 C18 SING N N 16 
A1CNZ C08 C18 DOUB Y N 17 
A1CNZ C08 C19 SING Y N 18 
A1CNZ C09 C10 DOUB Y N 19 
A1CNZ C09 C29 SING Y N 20 
A1CNZ C10 C11 SING Y N 21 
A1CNZ C11 C12 DOUB Y N 22 
A1CNZ C11 S01 SING N N 23 
A1CNZ C12 C28 SING Y N 24 
A1CNZ C13 C23 SING N N 25 
A1CNZ C13 N01 SING N N 26 
A1CNZ C14 O03 SING N N 27 
A1CNZ C15 C16 SING N N 28 
A1CNZ C15 O05 SING N N 29 
A1CNZ C16 O06 SING N N 30 
A1CNZ C18 C22 SING Y N 31 
A1CNZ C19 C20 DOUB Y N 32 
A1CNZ C20 C21 SING Y N 33 
A1CNZ C21 C22 DOUB Y N 34 
A1CNZ C23 C24 SING N N 35 
A1CNZ C23 C25 SING N N 36 
A1CNZ C26 C27 SING N N 37 
A1CNZ C26 C30 SING N N 38 
A1CNZ C27 C28 SING N N 39 
A1CNZ C28 C29 DOUB Y N 40 
A1CNZ C29 C30 SING N N 41 
A1CNZ C30 O08 SING N N 42 
A1CNZ N01 S01 SING N N 43 
A1CNZ O01 S01 DOUB N N 44 
A1CNZ O02 S01 DOUB N N 45 
A1CNZ C10 H12 SING N N 46 
A1CNZ C13 H14 SING N N 47 
A1CNZ C13 H15 SING N N 48 
A1CNZ C15 H17 SING N N 49 
A1CNZ C17 H21 SING N N 50 
A1CNZ C17 H20 SING N N 51 
A1CNZ C20 H23 SING N N 52 
A1CNZ C21 H24 SING N N 53 
A1CNZ C22 H25 SING N N 54 
A1CNZ C24 H28 SING N N 55 
A1CNZ C24 H27 SING N N 56 
A1CNZ C24 H29 SING N N 57 
A1CNZ C26 H34 SING N N 58 
A1CNZ C26 H33 SING N N 59 
A1CNZ C01 H02 SING N N 60 
A1CNZ C01 H01 SING N N 61 
A1CNZ C02 H03 SING N N 62 
A1CNZ C04 H04 SING N N 63 
A1CNZ C05 H05 SING N N 64 
A1CNZ C06 H07 SING N N 65 
A1CNZ C06 H06 SING N N 66 
A1CNZ C07 H09 SING N N 67 
A1CNZ C07 H08 SING N N 68 
A1CNZ C08 H10 SING N N 69 
A1CNZ C09 H11 SING N N 70 
A1CNZ C12 H13 SING N N 71 
A1CNZ C14 H16 SING N N 72 
A1CNZ C16 H19 SING N N 73 
A1CNZ C16 H18 SING N N 74 
A1CNZ C19 H22 SING N N 75 
A1CNZ C23 H26 SING N N 76 
A1CNZ C25 H32 SING N N 77 
A1CNZ C25 H30 SING N N 78 
A1CNZ C25 H31 SING N N 79 
A1CNZ C27 H36 SING N N 80 
A1CNZ C27 H35 SING N N 81 
A1CNZ C30 H37 SING N N 82 
A1CNZ N02 H38 SING N N 83 
A1CNZ O03 H39 SING N N 84 
A1CNZ O08 H40 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 
A1CNZ SMILES           ACDLabs              14.52   "OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                             
A1CNZ InChI            InChI                1.06    "InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(36,37)22-9-10-23-21(15-22)8-11-26(23)33)17-27(34)25(14-20-6-4-3-5-7-20)31-30(35)40-28-18-39-29-24(28)12-13-38-29/h3-7,9-10,15,19,24-29,33-34H,8,11-14,16-18H2,1-2H3,(H,31,35)/t24-,25-,26+,27+,28-,29+/m0/s1" 
A1CNZ InChIKey         InChI                1.06    ZUJYSJKUYHLPON-OUDUKYORSA-N                                                                                                                                                                                                                          
A1CNZ SMILES_CANONICAL CACTVS               3.385   "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5[C@H](O)CCc5c4"                                                                                                                                                 
A1CNZ SMILES           CACTVS               3.385   "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH](O)CCc5c4"                                                                                                                                                         
A1CNZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@H]5O"                                                                                                                                                    
A1CNZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CN(CC(C(Cc1ccccc1)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 
A1CNZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1R)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate"                                                            
A1CNZ "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})-4-[2-methylpropyl-[[(1~{R})-1-oxidanyl-2,3-dihydro-1~{H}-inden-5-yl]sulfonyl]amino]-3-oxidanyl-1-phenyl-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 
A1CNZ "Create component" 2025-08-20 RCSB 
A1CNZ "Initial release"  2025-12-24 RCSB 
# 
