data_A1COE
# 
_chem_comp.id                                    A1COE 
_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}[(2S)-2-methylbutyl]amino)butan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H40 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                     2025-08-21 
_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                        626.709 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1COE 
_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        9Q5D 
_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 
A1COE C10 C1  C 0 1 Y N N N N N -9.639  -13.673 -1.052 5.691  1.854  0.700  C10 A1COE 1  
A1COE C13 C2  C 0 1 Y N N N N N -9.657  -16.169 0.180  6.015  -0.891 0.668  C13 A1COE 2  
A1COE C15 C3  C 0 1 N N N N N N -11.628 -14.866 3.079  2.700  -2.751 -0.669 C15 A1COE 3  
A1COE C17 C4  C 0 1 N N S N N N -7.027  -16.140 10.753 -7.021 -0.414 0.502  C17 A1COE 4  
A1COE C20 C5  C 0 1 Y N N N N N -5.893  -18.997 6.425  -2.960 2.378  0.877  C20 A1COE 5  
A1COE C21 C6  C 0 1 Y N N N N N -4.605  -18.744 6.850  -3.906 3.275  0.411  C21 A1COE 6  
A1COE C22 C7  C 0 1 Y N N N N N -3.902  -17.607 6.484  -3.660 4.006  -0.739 C22 A1COE 7  
A1COE C24 C8  C 0 1 Y N N N N N -5.844  -16.916 5.210  -1.517 2.951  -0.947 C24 A1COE 8  
A1COE C26 C9  C 0 1 N N N N N N -13.425 -12.163 3.859  3.607  -2.982 -4.402 C26 A1COE 9  
A1COE C28 C10 C 0 1 N N N N N N -13.645 -13.664 4.020  3.259  -3.472 -2.995 C28 A1COE 10 
A1COE C01 C11 C 0 1 N N R N N N -10.357 -17.427 5.135  0.133  -1.092 0.496  C01 A1COE 11 
A1COE C02 C12 C 0 1 N N S N N N -8.916  -17.235 5.630  -0.984 -0.133 0.079  C02 A1COE 12 
A1COE C03 C13 C 0 1 N N N N N N -8.675  -16.195 7.882  -3.408 -0.304 -0.097 C03 A1COE 13 
A1COE C04 C14 C 0 1 N N R N N N -8.444  -15.774 10.251 -5.774 -0.363 -0.407 C04 A1COE 14 
A1COE C05 C15 C 0 1 N N N N N N -9.275  -16.173 11.458 -6.090 -1.363 -1.541 C05 A1COE 15 
A1COE C06 C16 C 0 1 N N R N N N -7.292  -17.319 11.736 -7.975 -1.424 -0.197 C06 A1COE 16 
A1COE C07 C17 C 0 1 N N N N N N -6.353  -18.244 9.831  -7.427 -2.443 1.789  C07 A1COE 17 
A1COE C08 C18 C 0 1 N N N N N N -7.925  -18.295 5.107  -0.737 1.241  0.705  C08 A1COE 18 
A1COE C09 C19 C 0 1 Y N N N N N -9.943  -14.813 -1.794 6.900  1.305  0.315  C09 A1COE 19 
A1COE C11 C20 C 0 1 Y N N N N N -9.351  -13.770 0.295  4.646  1.030  1.075  C11 A1COE 20 
A1COE C12 C21 C 0 1 Y N N N N N -9.358  -15.020 0.900  4.808  -0.343 1.059  C12 A1COE 21 
A1COE C14 C22 C 0 1 Y N N N N N -9.943  -16.057 -1.169 7.064  -0.068 0.305  C14 A1COE 22 
A1COE C16 C23 C 0 1 N N N N N N -10.611 -17.075 3.659  1.462  -0.613 -0.090 C16 A1COE 23 
A1COE C18 C24 C 0 1 N N N N N N -6.030  -16.755 9.759  -6.643 -1.113 1.825  C18 A1COE 24 
A1COE C19 C25 C 0 1 Y N N N N N -6.519  -18.067 5.594  -1.767 2.217  0.197  C19 A1COE 25 
A1COE C23 C26 C 0 1 Y N N N N N -4.561  -16.715 5.660  -2.467 3.839  -1.421 C23 A1COE 26 
A1COE C25 C27 C 0 1 N N N N N N -9.095  -15.272 -4.077 9.017  2.350  1.072  C25 A1COE 27 
A1COE C27 C28 C 0 1 N N S N N N -12.399 -14.505 4.355  3.170  -2.276 -2.045 C27 A1COE 28 
A1COE C29 C29 C 0 1 N N N N N N -11.466 -13.832 5.366  4.548  -1.623 -1.917 C29 A1COE 29 
A1COE C30 C30 C 0 1 N N R N N N -10.254 -14.715 -3.271 8.039  2.203  -0.095 C30 A1COE 30 
A1COE F01 F1  F 0 1 N N N N N N -3.995  -19.644 7.655  -5.070 3.436  1.077  F01 A1COE 31 
A1COE F02 F2  F 0 1 N N N N N N -3.933  -15.591 5.267  -2.226 4.552  -2.543 F02 A1COE 32 
A1COE N01 N1  N 0 1 N N N N N N -10.418 -15.655 3.358  2.509  -1.593 0.208  N01 A1COE 33 
A1COE N02 N2  N 0 1 N N N N N N -8.896  -17.265 7.082  -2.273 -0.655 0.539  N02 A1COE 34 
A1COE O01 O1  O 0 1 N N N N N N -8.023  -16.219 2.786  4.047  -2.664 1.814  O01 A1COE 35 
A1COE O02 O2  O 0 1 N N N N N N -8.764  -13.833 3.147  2.710  -0.662 2.485  O02 A1COE 36 
A1COE O03 O3  O 0 1 N N N N N N -10.682 -18.801 5.335  0.225  -1.124 1.922  O03 A1COE 37 
A1COE O04 O4  O 0 1 N N N N N N -8.340  -15.083 7.540  -3.362 0.445  -1.053 O04 A1COE 38 
A1COE O05 O5  O 0 1 N N N N N N -8.895  -16.596 9.163  -4.593 -0.783 0.326  O05 A1COE 39 
A1COE O06 O6  O 0 1 N N N N N N -8.715  -17.419 11.866 -7.532 -1.428 -1.584 O06 A1COE 40 
A1COE O07 O7  O 0 1 N N N N N N -6.744  -18.482 11.198 -7.649 -2.702 0.387  O07 A1COE 41 
A1COE O08 O8  O 0 1 N N N N N N -11.406 -15.464 -3.649 8.717  1.632  -1.215 O08 A1COE 42 
A1COE S01 S1  S 0 1 N N N N N N -8.993  -15.163 2.638  3.476  -1.392 1.537  S01 A1COE 43 
A1COE H11 H1  H 0 1 N N N N N N -9.629  -12.707 -1.534 5.564  2.926  0.712  H11 A1COE 44 
A1COE H13 H2  H 0 1 N N N N N N -9.666  -17.134 0.665  6.143  -1.964 0.660  H13 A1COE 45 
A1COE H16 H3  H 0 1 N N N N N N -12.288 -15.452 2.422  1.758  -3.288 -0.772 H16 A1COE 46 
A1COE H15 H4  H 0 1 N N N N N N -11.334 -13.937 2.569  3.451  -3.413 -0.238 H15 A1COE 47 
A1COE H19 H5  H 0 1 N N N N N N -6.573  -15.291 11.285 -7.473 0.565  0.655  H19 A1COE 48 
A1COE H22 H6  H 0 1 N N N N N N -6.407  -19.897 6.729  -3.151 1.808  1.773  H22 A1COE 49 
A1COE H23 H7  H 0 1 N N N N N N -2.893  -17.428 6.825  -4.398 4.705  -1.103 H23 A1COE 50 
A1COE H24 H8  H 0 1 N N N N N N -6.320  -16.190 4.568  -0.584 2.825  -1.476 H24 A1COE 51 
A1COE H29 H9  H 0 1 N N N N N N -14.382 -11.675 3.623  2.833  -2.298 -4.750 H29 A1COE 52 
A1COE H30 H10 H 0 1 N N N N N N -13.024 -11.749 4.796  4.566  -2.464 -4.379 H30 A1COE 53 
A1COE H28 H11 H 0 1 N N N N N N -12.710 -11.983 3.043  3.671  -3.834 -5.078 H28 A1COE 54 
A1COE H32 H12 H 0 1 N N N N N N -14.376 -13.811 4.829  2.300  -3.990 -3.018 H32 A1COE 55 
A1COE H33 H13 H 0 1 N N N N N N -14.062 -14.045 3.076  4.033  -4.156 -2.646 H33 A1COE 56 
A1COE H01 H14 H 0 1 N N N N N N -11.016 -16.800 5.753  -0.089 -2.092 0.124  H01 A1COE 57 
A1COE H02 H15 H 0 1 N N N N N N -8.568  -16.249 5.287  -0.997 -0.040 -1.007 H02 A1COE 58 
A1COE H03 H16 H 0 1 N N N N N N -8.526  -14.698 10.039 -5.637 0.640  -0.810 H03 A1COE 59 
A1COE H04 H17 H 0 1 N N N N N N -9.187  -15.424 12.259 -5.699 -0.996 -2.490 H04 A1COE 60 
A1COE H05 H18 H 0 1 N N N N N N -10.333 -16.292 11.182 -5.673 -2.343 -1.310 H05 A1COE 61 
A1COE H06 H19 H 0 1 N N N N N N -6.834  -17.079 12.707 -9.025 -1.158 -0.081 H06 A1COE 62 
A1COE H07 H20 H 0 1 N N N N N N -7.176  -18.493 9.146  -6.836 -3.244 2.234  H07 A1COE 63 
A1COE H08 H21 H 0 1 N N N N N N -5.467  -18.843 9.574  -8.378 -2.337 2.310  H08 A1COE 64 
A1COE H10 H22 H 0 1 N N N N N N -8.259  -19.287 5.447  -0.813 1.165  1.790  H10 A1COE 65 
A1COE H09 H23 H 0 1 N N N N N N -7.926  -18.265 4.007  0.259  1.590  0.434  H09 A1COE 66 
A1COE H12 H24 H 0 1 N N N N N N -9.123  -12.885 0.871  3.703  1.459  1.380  H12 A1COE 67 
A1COE H14 H25 H 0 1 N N N N N N -10.169 -16.944 -1.743 8.007  -0.496 -0.001 H14 A1COE 68 
A1COE H18 H26 H 0 1 N N N N N N -9.918  -17.661 3.037  1.364  -0.503 -1.170 H18 A1COE 69 
A1COE H17 H27 H 0 1 N N N N N N -11.647 -17.347 3.409  1.728  0.348  0.350  H17 A1COE 70 
A1COE H20 H28 H 0 1 N N N N N N -4.992  -16.560 10.067 -5.570 -1.303 1.863  H20 A1COE 71 
A1COE H21 H29 H 0 1 N N N N N N -6.191  -16.364 8.744  -6.954 -0.510 2.678  H21 A1COE 72 
A1COE H27 H30 H 0 1 N N N N N N -9.325  -15.199 -5.150 9.407  1.370  1.345  H27 A1COE 73 
A1COE H25 H31 H 0 1 N N N N N N -8.185  -14.695 -3.857 9.841  3.000  0.776  H25 A1COE 74 
A1COE H26 H32 H 0 1 N N N N N N -8.934  -16.326 -3.808 8.500  2.786  1.927  H26 A1COE 75 
A1COE H31 H33 H 0 1 N N N N N N -12.750 -15.446 4.805  2.460  -1.550 -2.441 H31 A1COE 76 
A1COE H34 H34 H 0 1 N N N N N N -12.031 -13.579 6.275  5.232  -2.313 -1.423 H34 A1COE 77 
A1COE H35 H35 H 0 1 N N N N N N -10.647 -14.520 5.623  4.929  -1.381 -2.909 H35 A1COE 78 
A1COE H36 H36 H 0 1 N N N N N N -11.049 -12.914 4.926  4.464  -0.711 -1.327 H36 A1COE 79 
A1COE H37 H37 H 0 1 N N N N N N -10.391 -13.656 -3.535 7.648  3.184  -0.367 H37 A1COE 80 
A1COE H38 H38 H 0 1 N N N N N N -9.058  -18.146 7.526  -2.310 -1.253 1.302  H38 A1COE 81 
A1COE H39 H39 H 0 1 N N N N N N -11.570 -18.963 5.040  0.421  -0.266 2.323  H39 A1COE 82 
A1COE H40 H40 H 0 1 N N N N N N -11.555 -15.368 -4.582 9.091  0.756  -1.044 H40 A1COE 83 
# 
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 
A1COE C01 C02 SING N N 1  
A1COE C01 C16 SING N N 2  
A1COE C01 O03 SING N N 3  
A1COE C02 C08 SING N N 4  
A1COE C02 N02 SING N N 5  
A1COE C03 N02 SING N N 6  
A1COE C03 O04 DOUB N N 7  
A1COE C03 O05 SING N N 8  
A1COE C04 C05 SING N N 9  
A1COE C04 C17 SING N N 10 
A1COE C04 O05 SING N N 11 
A1COE C05 O06 SING N N 12 
A1COE C06 C17 SING N N 13 
A1COE C06 O06 SING N N 14 
A1COE C06 O07 SING N N 15 
A1COE C07 C18 SING N N 16 
A1COE C07 O07 SING N N 17 
A1COE C08 C19 SING N N 18 
A1COE C09 C10 DOUB Y N 19 
A1COE C09 C14 SING Y N 20 
A1COE C09 C30 SING N N 21 
A1COE C10 C11 SING Y N 22 
A1COE C11 C12 DOUB Y N 23 
A1COE C12 C13 SING Y N 24 
A1COE C12 S01 SING N N 25 
A1COE C13 C14 DOUB Y N 26 
A1COE C15 C27 SING N N 27 
A1COE C15 N01 SING N N 28 
A1COE C16 N01 SING N N 29 
A1COE C17 C18 SING N N 30 
A1COE C19 C20 DOUB Y N 31 
A1COE C19 C24 SING Y N 32 
A1COE C20 C21 SING Y N 33 
A1COE C21 C22 DOUB Y N 34 
A1COE C21 F01 SING N N 35 
A1COE C22 C23 SING Y N 36 
A1COE C23 C24 DOUB Y N 37 
A1COE C23 F02 SING N N 38 
A1COE C25 C30 SING N N 39 
A1COE C26 C28 SING N N 40 
A1COE C27 C28 SING N N 41 
A1COE C27 C29 SING N N 42 
A1COE C30 O08 SING N N 43 
A1COE N01 S01 SING N N 44 
A1COE O01 S01 DOUB N N 45 
A1COE O02 S01 DOUB N N 46 
A1COE C10 H11 SING N N 47 
A1COE C13 H13 SING N N 48 
A1COE C15 H16 SING N N 49 
A1COE C15 H15 SING N N 50 
A1COE C17 H19 SING N N 51 
A1COE C20 H22 SING N N 52 
A1COE C22 H23 SING N N 53 
A1COE C24 H24 SING N N 54 
A1COE C26 H29 SING N N 55 
A1COE C26 H30 SING N N 56 
A1COE C26 H28 SING N N 57 
A1COE C28 H32 SING N N 58 
A1COE C28 H33 SING N N 59 
A1COE C01 H01 SING N N 60 
A1COE C02 H02 SING N N 61 
A1COE C04 H03 SING N N 62 
A1COE C05 H04 SING N N 63 
A1COE C05 H05 SING N N 64 
A1COE C06 H06 SING N N 65 
A1COE C07 H07 SING N N 66 
A1COE C07 H08 SING N N 67 
A1COE C08 H10 SING N N 68 
A1COE C08 H09 SING N N 69 
A1COE C11 H12 SING N N 70 
A1COE C14 H14 SING N N 71 
A1COE C16 H18 SING N N 72 
A1COE C16 H17 SING N N 73 
A1COE C18 H20 SING N N 74 
A1COE C18 H21 SING N N 75 
A1COE C25 H27 SING N N 76 
A1COE C25 H25 SING N N 77 
A1COE C25 H26 SING N N 78 
A1COE C27 H31 SING N N 79 
A1COE C29 H34 SING N N 80 
A1COE C29 H35 SING N N 81 
A1COE C29 H36 SING N N 82 
A1COE C30 H37 SING N N 83 
A1COE N02 H38 SING N N 84 
A1COE O03 H39 SING N N 85 
A1COE O08 H40 SING N N 86 
# 
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 
A1COE SMILES           ACDLabs              14.52   "CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                                      
A1COE InChI            InChI                1.06    "InChI=1S/C30H40F2N2O8S/c1-4-18(2)15-34(43(38,39)24-7-5-21(6-8-24)19(3)35)16-27(36)26(13-20-11-22(31)14-23(32)12-20)33-30(37)42-28-17-41-29-25(28)9-10-40-29/h5-8,11-12,14,18-19,25-29,35-36H,4,9-10,13,15-17H2,1-3H3,(H,33,37)/t18-,19+,25-,26-,27+,28-,29+/m0/s1" 
A1COE InChIKey         InChI                1.06    TWPFEZUGJPMUHE-VCXVXRJXSA-N                                                                                                                                                                                                                                         
A1COE SMILES_CANONICAL CACTVS               3.385   "CC[C@H](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"                                                                                                                                                     
A1COE SMILES           CACTVS               3.385   "CC[CH](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"                                                                                                                                                               
A1COE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@H](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)c4ccc(cc4)[C@@H](C)O"                                                                                                                                                        
A1COE SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(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 
A1COE "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}[(2S)-2-methylbutyl]amino)butan-2-yl]carbamate"                                                              
A1COE "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~{S})-2-methylbutyl]-[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 
A1COE "Create component" 2025-08-21 RCSB 
A1COE "Initial release"  2025-12-24 RCSB 
# 
