data_A1CNI
# 
_chem_comp.id                                    A1CNI 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-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                     A1CNI 
_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        9Q0T 
_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 
A1CNI C10 C1  C 0 1 Y N N N N N -18.672 -0.310 -9.832  -4.616 0.888  -1.005 C10 A1CNI 1  
A1CNI C13 C2  C 0 1 N N N N N N -18.549 2.622  -6.978  -2.652 -2.730 1.066  C13 A1CNI 2  
A1CNI C15 C3  C 0 1 N N R N N N -17.403 -0.767 0.195   5.815  -0.379 0.461  C15 A1CNI 3  
A1CNI C17 C4  C 0 1 N N N N N N -17.423 -3.382 -0.144  6.831  -1.700 -1.422 C17 A1CNI 4  
A1CNI C20 C5  C 0 1 Y N N N N N -16.729 -5.290 -3.427  3.699  4.008  0.426  C20 A1CNI 5  
A1CNI C21 C6  C 0 1 Y N N N N N -18.035 -5.275 -2.966  2.514  3.908  1.136  C21 A1CNI 6  
A1CNI C22 C7  C 0 1 Y N N N N N -18.974 -4.346 -3.386  1.563  2.972  0.765  C22 A1CNI 7  
A1CNI C24 C8  C 0 1 N N N N N N -18.518 5.011  -6.247  -4.463 -1.487 2.258  C24 A1CNI 8  
A1CNI C26 C9  C 0 1 N N N N N N -17.054 2.008  -13.653 -8.915 0.948  1.022  C26 A1CNI 9  
A1CNI C28 C10 C 0 1 Y N N N N N -17.184 1.549  -11.289 -7.018 -0.112 -0.061 C28 A1CNI 10 
A1CNI C01 C11 C 0 1 N N N N N N -19.859 0.582  -6.370  -1.425 -0.653 0.278  C01 A1CNI 11 
A1CNI C02 C12 C 0 1 N N S N N N -19.181 -0.917 -4.349  1.018  -0.191 0.029  C02 A1CNI 12 
A1CNI C03 C13 C 0 1 N N N N N N -18.064 -0.764 -2.130  3.444  -0.347 0.183  C03 A1CNI 13 
A1CNI C04 C14 C 0 1 N N S N N N -17.115 -2.179 0.762   7.043  -0.501 -0.465 C04 A1CNI 14 
A1CNI C05 C15 C 0 1 N N R N N N -18.158 -2.328 1.913   8.139  -1.067 0.491  C05 A1CNI 15 
A1CNI C06 C16 C 0 1 N N N N N N -18.898 -3.649 0.150   8.239  -2.326 -1.495 C06 A1CNI 16 
A1CNI C07 C17 C 0 1 N N N N N N -19.582 -2.337 -4.802  0.760  1.120  -0.715 C07 A1CNI 17 
A1CNI C08 C18 C 0 1 Y N N N N N -17.285 -3.357 -4.805  2.978  2.237  -1.021 C08 A1CNI 18 
A1CNI C09 C19 C 0 1 Y N N N N N -18.910 -0.153 -11.194 -5.653 1.748  -0.698 C09 A1CNI 19 
A1CNI C11 C20 C 0 1 Y N N N N N -17.689 0.468  -9.219  -4.781 -0.475 -0.845 C11 A1CNI 20 
A1CNI C12 C21 C 0 1 Y N N N N N -16.932 1.401  -9.929  -5.980 -0.974 -0.374 C12 A1CNI 21 
A1CNI C14 C22 C 0 1 N N R N N N -20.091 0.194  -4.899  -0.105 -1.184 -0.283 C14 A1CNI 22 
A1CNI C16 C23 C 0 1 N N N N N N -18.003 -0.073 1.419   6.146  -1.271 1.671  C16 A1CNI 23 
A1CNI C18 C24 C 0 1 Y N N N N N -18.596 -3.374 -4.319  1.796  2.138  -0.312 C18 A1CNI 24 
A1CNI C19 C25 C 0 1 Y N N N N N -16.394 -4.309 -4.351  3.928  3.176  -0.656 C19 A1CNI 25 
A1CNI C23 C26 C 0 1 N N N N N N -18.650 3.562  -5.767  -3.083 -2.131 2.406  C23 A1CNI 26 
A1CNI C25 C27 C 0 1 N N N N N N -17.615 3.250  -4.689  -3.147 -3.237 3.462  C25 A1CNI 27 
A1CNI C27 C28 C 0 1 N N N N N N -16.501 2.460  -12.282 -8.405 -0.401 0.473  C27 A1CNI 28 
A1CNI C29 C29 C 0 1 Y N N N N N -18.165 0.773  -11.908 -6.857 1.250  -0.231 C29 A1CNI 29 
A1CNI C30 C30 C 0 1 N N S N N N -18.264 1.089  -13.378 -8.124 1.970  0.177  C30 A1CNI 30 
A1CNI F01 F1  F 0 1 N N N N N N -15.132 -4.280 -4.831  5.084  3.273  -1.350 F01 A1CNI 31 
A1CNI F02 F2  F 0 1 N N N N N N -18.411 -6.216 -2.063  2.287  4.722  2.189  F02 A1CNI 32 
A1CNI N01 N1  N 0 1 N N N N N N -18.539 1.183  -6.634  -2.476 -1.656 0.085  N01 A1CNI 33 
A1CNI N02 N2  N 0 1 N N N N N N -19.183 -0.846 -2.893  2.300  -0.753 -0.402 N02 A1CNI 34 
A1CNI O01 O1  O 0 1 N N N N N N -17.689 -1.144 -7.135  -4.046 -2.863 -1.387 O01 A1CNI 35 
A1CNI O02 O2  O 0 1 N N N N N N -16.095 0.843  -7.154  -2.708 -0.944 -2.266 O02 A1CNI 36 
A1CNI O03 O3  O 0 1 N N N N N N -21.446 -0.245 -4.732  -0.219 -1.344 -1.699 O03 A1CNI 37 
A1CNI O04 O4  O 0 1 N N N N N N -16.919 -0.718 -2.532  3.412  0.485  1.068  O04 A1CNI 38 
A1CNI O05 O5  O 0 1 N N N N N N -18.434 -0.746 -0.816  4.623  -0.863 -0.213 O05 A1CNI 39 
A1CNI O06 O6  O 0 1 N N N N N N -18.809 -1.059 2.044   7.405  -1.904 1.405  O06 A1CNI 40 
A1CNI O07 O7  O 0 1 N N N N N N -19.080 -3.310 1.544   8.964  -1.899 -0.337 O07 A1CNI 41 
A1CNI O08 O8  O 0 1 N N N N N N -19.508 1.786  -13.577 -8.876 2.345  -0.979 O08 A1CNI 42 
A1CNI S01 S1  S 0 1 N N N N N N -17.391 0.252  -7.455  -3.463 -1.575 -1.242 S01 A1CNI 43 
A1CNI H12 H1  H 0 1 N N N N N N -19.241 -1.025 -9.256  -3.680 1.280  -1.373 H12 A1CNI 44 
A1CNI H15 H2  H 0 1 N N N N N N -19.410 2.813  -7.635  -1.711 -3.265 1.192  H15 A1CNI 45 
A1CNI H14 H3  H 0 1 N N N N N N -17.618 2.854  -7.517  -3.419 -3.421 0.714  H14 A1CNI 46 
A1CNI H17 H4  H 0 1 N N N N N N -16.476 -0.274 -0.132  5.677  0.655  0.778  H17 A1CNI 47 
A1CNI H21 H5  H 0 1 N N N N N N -17.268 -3.131 -1.204  6.115  -2.407 -1.004 H21 A1CNI 48 
A1CNI H20 H6  H 0 1 N N N N N N -16.801 -4.250 0.122   6.505  -1.358 -2.404 H20 A1CNI 49 
A1CNI H22 H7  H 0 1 N N N N N N -16.012 -6.023 -3.087  4.441  4.737  0.714  H22 A1CNI 50 
A1CNI H23 H8  H 0 1 N N N N N N -19.982 -4.372 -2.999  0.639  2.893  1.319  H23 A1CNI 51 
A1CNI H25 H9  H 0 1 N N N N N N -18.589 5.691  -5.385  -5.192 -2.250 1.985  H25 A1CNI 52 
A1CNI H27 H10 H 0 1 N N N N N N -17.545 5.146  -6.741  -4.753 -1.028 3.203  H27 A1CNI 53 
A1CNI H26 H11 H 0 1 N N N N N N -19.325 5.236  -6.959  -4.426 -0.725 1.480  H26 A1CNI 54 
A1CNI H32 H12 H 0 1 N N N N N N -17.371 2.884  -14.238 -9.987 1.054  0.855  H32 A1CNI 55 
A1CNI H31 H13 H 0 1 N N N N N N -16.281 1.457  -14.208 -8.675 1.052  2.080  H31 A1CNI 56 
A1CNI H01 H14 H 0 1 N N N N N N -19.955 -0.325 -6.985  -1.311 -0.447 1.342  H01 A1CNI 57 
A1CNI H02 H15 H 0 1 N N N N N N -20.633 1.307  -6.662  -1.699 0.264  -0.242 H02 A1CNI 58 
A1CNI H03 H16 H 0 1 N N N N N N -18.160 -0.726 -4.712  1.046  -0.002 1.102  H03 A1CNI 59 
A1CNI H04 H17 H 0 1 N N N N N N -16.091 -2.238 1.158   7.317  0.431  -0.958 H04 A1CNI 60 
A1CNI H05 H18 H 0 1 N N N N N N -17.633 -2.597 2.842   8.698  -0.282 1.000  H05 A1CNI 61 
A1CNI H06 H19 H 0 1 N N N N N N -19.537 -3.019 -0.486  8.161  -3.413 -1.501 H06 A1CNI 62 
A1CNI H07 H20 H 0 1 N N N N N N -19.139 -4.708 -0.023  8.749  -1.986 -2.396 H07 A1CNI 63 
A1CNI H08 H21 H 0 1 N N N N N N -20.577 -2.574 -4.396  0.819  0.947  -1.789 H08 A1CNI 64 
A1CNI H09 H22 H 0 1 N N N N N N -19.619 -2.364 -5.901  -0.233 1.493  -0.461 H09 A1CNI 65 
A1CNI H10 H23 H 0 1 N N N N N N -16.975 -2.612 -5.523  3.159  1.585  -1.863 H10 A1CNI 66 
A1CNI H11 H24 H 0 1 N N N N N N -19.666 -0.745 -11.689 -5.523 2.813  -0.823 H11 A1CNI 67 
A1CNI H13 H25 H 0 1 N N N N N N -16.173 1.991  -9.437  -6.108 -2.039 -0.250 H13 A1CNI 68 
A1CNI H16 H26 H 0 1 N N N N N N -19.928 1.093  -4.287  0.124  -2.146 0.174  H16 A1CNI 69 
A1CNI H18 H27 H 0 1 N N N N N N -17.208 0.265  2.100   6.221  -0.661 2.571  H18 A1CNI 70 
A1CNI H19 H28 H 0 1 N N N N N N -18.614 0.789  1.113   5.371  -2.027 1.797  H19 A1CNI 71 
A1CNI H24 H29 H 0 1 N N N N N N -19.650 3.440  -5.325  -2.361 -1.375 2.715  H24 A1CNI 72 
A1CNI H29 H30 H 0 1 N N N N N N -17.735 3.952  -3.851  -2.163 -3.695 3.568  H29 A1CNI 73 
A1CNI H28 H31 H 0 1 N N N N N N -17.760 2.221  -4.329  -3.453 -2.810 4.417  H28 A1CNI 74 
A1CNI H30 H32 H 0 1 N N N N N N -16.604 3.352  -5.111  -3.869 -3.992 3.153  H30 A1CNI 75 
A1CNI H34 H33 H 0 1 N N N N N N -15.409 2.334  -12.241 -8.356 -1.140 1.272  H34 A1CNI 76 
A1CNI H33 H34 H 0 1 N N N N N N -16.756 3.512  -12.086 -9.054 -0.752 -0.329 H33 A1CNI 77 
A1CNI H35 H35 H 0 1 N N N N N N -18.200 0.174  -13.985 -7.884 2.849  0.775  H35 A1CNI 78 
A1CNI H36 H36 H 0 1 N N N N N N -20.067 -0.859 -2.426  2.326  -1.418 -1.108 H36 A1CNI 79 
A1CNI H37 H37 H 0 1 N N N N N N -21.592 -0.485 -3.825  -0.421 -0.525 -2.172 H37 A1CNI 80 
A1CNI H38 H38 H 0 1 N N N N N N -20.233 1.198  -13.401 -8.428 2.986  -1.548 H38 A1CNI 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 
A1CNI C01 C14 SING N N 1  
A1CNI C01 N01 SING N N 2  
A1CNI C02 C07 SING N N 3  
A1CNI C02 C14 SING N N 4  
A1CNI C02 N02 SING N N 5  
A1CNI C03 N02 SING N N 6  
A1CNI C03 O04 DOUB N N 7  
A1CNI C03 O05 SING N N 8  
A1CNI C04 C05 SING N N 9  
A1CNI C04 C15 SING N N 10 
A1CNI C04 C17 SING N N 11 
A1CNI C05 O06 SING N N 12 
A1CNI C05 O07 SING N N 13 
A1CNI C06 C17 SING N N 14 
A1CNI C06 O07 SING N N 15 
A1CNI C07 C18 SING N N 16 
A1CNI C08 C18 DOUB Y N 17 
A1CNI C08 C19 SING Y N 18 
A1CNI C09 C10 DOUB Y N 19 
A1CNI C09 C29 SING Y N 20 
A1CNI C10 C11 SING Y N 21 
A1CNI C11 C12 DOUB Y N 22 
A1CNI C11 S01 SING N N 23 
A1CNI C12 C28 SING Y N 24 
A1CNI C13 C23 SING N N 25 
A1CNI C13 N01 SING N N 26 
A1CNI C14 O03 SING N N 27 
A1CNI C15 C16 SING N N 28 
A1CNI C15 O05 SING N N 29 
A1CNI C16 O06 SING N N 30 
A1CNI C18 C22 SING Y N 31 
A1CNI C19 C20 DOUB Y N 32 
A1CNI C19 F01 SING N N 33 
A1CNI C20 C21 SING Y N 34 
A1CNI C21 C22 DOUB Y N 35 
A1CNI C21 F02 SING N N 36 
A1CNI C23 C24 SING N N 37 
A1CNI C23 C25 SING N N 38 
A1CNI C26 C27 SING N N 39 
A1CNI C26 C30 SING N N 40 
A1CNI C27 C28 SING N N 41 
A1CNI C28 C29 DOUB Y N 42 
A1CNI C29 C30 SING N N 43 
A1CNI C30 O08 SING N N 44 
A1CNI N01 S01 SING N N 45 
A1CNI O01 S01 DOUB N N 46 
A1CNI O02 S01 DOUB N N 47 
A1CNI C10 H12 SING N N 48 
A1CNI C13 H15 SING N N 49 
A1CNI C13 H14 SING N N 50 
A1CNI C15 H17 SING N N 51 
A1CNI C17 H21 SING N N 52 
A1CNI C17 H20 SING N N 53 
A1CNI C20 H22 SING N N 54 
A1CNI C22 H23 SING N N 55 
A1CNI C24 H25 SING N N 56 
A1CNI C24 H27 SING N N 57 
A1CNI C24 H26 SING N N 58 
A1CNI C26 H32 SING N N 59 
A1CNI C26 H31 SING N N 60 
A1CNI C01 H01 SING N N 61 
A1CNI C01 H02 SING N N 62 
A1CNI C02 H03 SING N N 63 
A1CNI C04 H04 SING N N 64 
A1CNI C05 H05 SING N N 65 
A1CNI C06 H06 SING N N 66 
A1CNI C06 H07 SING N N 67 
A1CNI C07 H08 SING N N 68 
A1CNI C07 H09 SING N N 69 
A1CNI C08 H10 SING N N 70 
A1CNI C09 H11 SING N N 71 
A1CNI C12 H13 SING N N 72 
A1CNI C14 H16 SING N N 73 
A1CNI C16 H18 SING N N 74 
A1CNI C16 H19 SING N N 75 
A1CNI C23 H24 SING N N 76 
A1CNI C25 H29 SING N N 77 
A1CNI C25 H28 SING N N 78 
A1CNI C25 H30 SING N N 79 
A1CNI C27 H34 SING N N 80 
A1CNI C27 H33 SING N N 81 
A1CNI C30 H35 SING N N 82 
A1CNI N02 H36 SING N N 83 
A1CNI O03 H37 SING N N 84 
A1CNI 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 
A1CNI SMILES           ACDLabs              14.52   "OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                                   
A1CNI 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" 
A1CNI InChIKey         InChI                1.06    ONIZIZRIOJVEAP-KTVIODHASA-N                                                                                                                                                                                                                                      
A1CNI 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"                                                                                                                                                      
A1CNI 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"                                                                                                                                                               
A1CNI 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"                                                                                                                                                         
A1CNI 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 
A1CNI "SYSTEMATIC NAME" ACDLabs              14.52   "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate"                                                                  
A1CNI "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~{S})-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 
A1CNI "Create component" 2025-08-14 RCSB 
A1CNI "Initial release"  2025-12-24 RCSB 
# 
