data_A1CNY
# 
_chem_comp.id                                    A1CNY 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({4-[(1S)-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                     2025-08-20 
_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                        626.709 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNY 
_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        9Q3P 
_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 
A1CNY C10  C1  C 0 1 Y N N N N N 19.010 -0.144 2.548   5.691  1.832  0.847  C10  A1CNY 1  
A1CNY C13  C2  C 0 1 Y N N N N N 17.226 1.531  1.227   6.019  -0.910 0.713  C13  A1CNY 2  
A1CNY C15  C3  C 0 1 N N N N N N 18.590 2.621  -1.813  2.719  -2.721 -0.724 C15  A1CNY 3  
A1CNY C17  C4  C 0 1 N N S N N N 17.089 -2.194 -9.495  -7.015 -0.443 0.448  C17  A1CNY 4  
A1CNY C20  C5  C 0 1 Y N N N N N 17.435 -3.354 -4.010  -2.962 2.338  0.966  C20  A1CNY 5  
A1CNY C21  C6  C 0 1 Y N N N N N 16.598 -4.346 -4.476  -3.906 3.251  0.526  C21  A1CNY 6  
A1CNY C22  C7  C 0 1 Y N N N N N 17.013 -5.345 -5.341  -3.651 4.026  -0.592 C22  A1CNY 7  
A1CNY C24  C8  C 0 1 Y N N N N N 19.226 -4.343 -5.293  -1.504 2.982  -0.821 C24  A1CNY 8  
A1CNY C26  C9  C 0 1 N N N N N N 17.450 5.600  -2.120  3.660  -2.807 -4.455 C26  A1CNY 9  
A1CNY C28  C10 C 0 1 N N N N N N 18.705 4.982  -2.716  3.300  -3.352 -3.071 C28  A1CNY 10 
A1CNY C01  C11 C 0 1 N N R N N N 20.151 0.263  -3.836  0.139  -1.111 0.481  C01  A1CNY 11 
A1CNY C02  C12 C 0 1 N N S N N N 19.257 -0.865 -4.383  -0.976 -0.138 0.091  C02  A1CNY 12 
A1CNY C03  C13 C 0 1 N N N N N N 18.122 -0.701 -6.583  -3.398 -0.305 -0.114 C03  A1CNY 13 
A1CNY C04  C14 C 0 1 N N R N N N 17.433 -0.810 -8.899  -5.761 -0.355 -0.447 C04  A1CNY 14 
A1CNY C05  C15 C 0 1 N N N N N N 18.047 -0.101 -10.096 -6.065 -1.311 -1.621 C05  A1CNY 15 
A1CNY C06  C16 C 0 1 N N R N N N 18.102 -2.355 -10.669 -7.961 -1.426 -0.298 C06  A1CNY 16 
A1CNY C07  C17 C 0 1 N N N N N N 18.738 -3.916 -9.050  -7.430 -2.520 1.653  C07  A1CNY 17 
A1CNY C08  C18 C 0 1 N N N N N N 19.703 -2.271 -3.927  -0.736 1.211  0.771  C08  A1CNY 18 
A1CNY C09  C19 C 0 1 Y N N N N N 18.388 0.892  3.251   6.904  1.299  0.452  C09  A1CNY 19 
A1CNY C11  C20 C 0 1 Y N N N N N 18.753 -0.351 1.200   4.644  0.993  1.181  C11  A1CNY 20 
A1CNY C12  C21 C 0 1 Y N N N N N 17.857 0.492  0.548   4.808  -0.378 1.114  C12  A1CNY 21 
A1CNY C14  C22 C 0 1 Y N N N N N 17.494 1.727  2.579   7.070  -0.072 0.390  C14  A1CNY 22 
A1CNY C16  C23 C 0 1 N N N N N N 19.944 0.571  -2.338  1.473  -0.608 -0.075 C16  A1CNY 23 
A1CNY C18  C24 C 0 1 N N N N N N 17.366 -3.417 -8.612  -6.648 -1.191 1.747  C18  A1CNY 24 
A1CNY C19  C25 C 0 1 Y N N N N N 18.769 -3.350 -4.422  -1.763 2.205  0.292  C19  A1CNY 25 
A1CNY C23  C26 C 0 1 Y N N N N N 18.340 -5.310 -5.729  -2.451 3.887  -1.269 C23  A1CNY 26 
A1CNY C25  C27 C 0 1 N N N N N N 17.444 1.007  5.591   8.061  2.430  -1.427 C25  A1CNY 27 
A1CNY C27  C28 C 0 1 N N S N N N 18.624 3.483  -3.088  3.201  -2.193 -2.077 C27  A1CNY 28 
A1CNY C29  C29 C 0 1 N N N N N N 17.454 3.147  -4.021  4.576  -1.544 -1.911 C29  A1CNY 29 
A1CNY C30  C30 C 0 1 N N S N N N 18.702 1.077  4.724   8.045  2.214  0.087  C30  A1CNY 30 
A1CNY F42  F1  F 0 1 N N N N N N 15.309 -4.345 -4.073  -5.076 3.385  1.189  F42  A1CNY 31 
A1CNY F43  F2  F 0 1 N N N N N N 18.794 -6.267 -6.575  -2.201 4.643  -2.361 F43  A1CNY 32 
A1CNY N31  N1  N 0 1 N N N N N N 18.628 1.171  -2.059  2.519  -1.598 0.195  N31  A1CNY 33 
A1CNY N32  N2  N 0 1 N N N N N N 19.246 -0.793 -5.835  -2.268 -0.679 0.519  N32  A1CNY 34 
A1CNY O33  O1  O 0 1 N N N N N N 16.208 0.782  -1.488  4.044  -2.728 1.772  O33  A1CNY 35 
A1CNY O34  O2  O 0 1 N N N N N N 17.835 -1.175 -1.487  2.698  -0.755 2.507  O34  A1CNY 36 
A1CNY O35  O3  O 0 1 N N N N N N 21.507 -0.133 -4.061  0.219  -1.198 1.905  O35  A1CNY 37 
A1CNY O36  O4  O 0 1 N N N N N N 17.001 -0.502 -6.170  -3.345 0.480  -1.039 O36  A1CNY 38 
A1CNY O37  O5  O 0 1 N N N N N N 18.466 -0.875 -7.894  -4.586 -0.802 0.280  O37  A1CNY 39 
A1CNY O38  O6  O 0 1 N N N N N N 18.827 -1.116 -10.739 -7.506 -1.376 -1.679 O38  A1CNY 40 
A1CNY O39  O7  O 0 1 N N N N N N 18.946 -3.435 -10.395 -7.639 -2.725 0.240  O39  A1CNY 41 
A1CNY O40  O8  O 0 1 N N N N N N 19.354 2.337  4.877   9.279  1.622  0.497  O40  A1CNY 42 
A1CNY S41  S1  S 0 1 N N N N N N 17.522 0.227  -1.199  3.474  -1.447 1.539  S41  A1CNY 43 
A1CNY H101 H1  H 0 0 N N N N N N 19.702 -0.794 3.063   5.562  2.903  0.899  H101 A1CNY 44 
A1CNY H131 H2  H 0 0 N N N N N N 16.535 2.179  0.709   6.149  -1.981 0.665  H131 A1CNY 45 
A1CNY H151 H3  H 0 0 N N N N N N 19.459 2.888  -1.194  1.778  -3.255 -0.857 H151 A1CNY 46 
A1CNY H152 H4  H 0 0 N N N N N N 17.665 2.853  -1.265  3.467  -3.399 -0.312 H152 A1CNY 47 
A1CNY H171 H5  H 0 0 N N N N N N 16.056 -2.209 -9.872  -7.471 0.530  0.635  H171 A1CNY 48 
A1CNY H201 H6  H 0 0 N N N N N N 17.065 -2.594 -3.338  -3.161 1.734  1.839  H201 A1CNY 49 
A1CNY H221 H7  H 0 0 N N N N N N 16.337 -6.110 -5.693  -4.386 4.738  -0.936 H221 A1CNY 50 
A1CNY H241 H8  H 0 0 N N N N N N 20.255 -4.354 -5.620  -0.566 2.877  -1.347 H241 A1CNY 51 
A1CNY H263 H9  H 0 0 N N N N N N 17.633 6.662  -1.900  2.888  -2.112 -4.784 H263 A1CNY 52 
A1CNY H261 H10 H 0 0 N N N N N N 16.622 5.512  -2.838  4.618  -2.290 -4.404 H261 A1CNY 53 
A1CNY H262 H11 H 0 0 N N N N N N 17.187 5.073  -1.191  3.731  -3.633 -5.163 H262 A1CNY 54 
A1CNY H281 H12 H 0 0 N N N N N N 18.951 5.541  -3.631  2.342  -3.869 -3.122 H281 A1CNY 55 
A1CNY H282 H13 H 0 0 N N N N N N 19.517 5.102  -1.984  4.071  -4.047 -2.742 H282 A1CNY 56 
A1CNY H011 H14 H 0 0 N N N N N N 19.935 1.178  -4.406  -0.078 -2.096 0.068  H011 A1CNY 57 
A1CNY H021 H15 H 0 0 N N N N N N 18.236 -0.698 -4.009  -0.979 -0.004 -0.991 H021 A1CNY 58 
A1CNY H041 H16 H 0 0 N N N N N N 16.528 -0.294 -8.546  -5.621 0.663  -0.810 H041 A1CNY 59 
A1CNY H052 H17 H 0 0 N N N N N N 17.264 0.276  -10.770 -5.666 -0.908 -2.552 H052 A1CNY 60 
A1CNY H051 H18 H 0 0 N N N N N N 18.685 0.734  -9.771  -5.648 -2.299 -1.424 H051 A1CNY 61 
A1CNY H061 H19 H 0 0 N N N N N N 17.540 -2.522 -11.599 -9.014 -1.166 -0.181 H061 A1CNY 62 
A1CNY H072 H20 H 0 0 N N N N N N 19.516 -3.520 -8.381  -6.842 -3.336 2.072  H072 A1CNY 63 
A1CNY H071 H21 H 0 0 N N N N N N 18.765 -5.016 -9.033  -8.385 -2.435 2.170  H071 A1CNY 64 
A1CNY H081 H22 H 0 0 N N N N N N 20.712 -2.468 -4.319  -0.822 1.093  1.852  H081 A1CNY 65 
A1CNY H082 H23 H 0 0 N N N N N N 19.725 -2.297 -2.828  0.262  1.571  0.523  H082 A1CNY 66 
A1CNY H111 H24 H 0 0 N N N N N N 19.240 -1.153 0.665   3.697  1.408  1.494  H111 A1CNY 67 
A1CNY H141 H25 H 0 0 N N N N N N 17.007 2.531  3.111   8.016  -0.487 0.077  H141 A1CNY 68 
A1CNY H161 H26 H 0 0 N N N N N N 20.031 -0.367 -1.770  1.384  -0.458 -1.151 H161 A1CNY 69 
A1CNY H162 H27 H 0 0 N N N N N N 20.727 1.271  -2.011  1.733  0.336  0.404  H162 A1CNY 70 
A1CNY H181 H28 H 0 0 N N N N N N 16.603 -4.192 -8.774  -5.575 -1.382 1.787  H181 A1CNY 71 
A1CNY H182 H29 H 0 0 N N N N N N 17.379 -3.132 -7.550  -6.968 -0.621 2.619  H182 A1CNY 72 
A1CNY H251 H30 H 0 0 N N N N N N 17.718 1.146  6.647   7.120  2.882  -1.740 H251 A1CNY 73 
A1CNY H252 H31 H 0 0 N N N N N N 16.744 1.799  5.287   8.887  3.092  -1.691 H252 A1CNY 74 
A1CNY H253 H32 H 0 0 N N N N N N 16.964 0.025  5.463   8.189  1.472  -1.930 H253 A1CNY 75 
A1CNY H271 H33 H 0 0 N N N N N N 19.551 3.233  -3.625  2.493  -1.453 -2.451 H271 A1CNY 76 
A1CNY H292 H34 H 0 0 N N N N N N 17.508 3.779  -4.920  5.257  -2.252 -1.439 H292 A1CNY 77 
A1CNY H293 H35 H 0 0 N N N N N N 17.511 2.088  -4.313  4.966  -1.263 -2.890 H293 A1CNY 78 
A1CNY H291 H36 H 0 0 N N N N N N 16.504 3.333  -3.499  4.486  -0.655 -1.287 H291 A1CNY 79 
A1CNY H301 H37 H 0 0 N N N N N N 19.381 0.270  5.038   7.917  3.172  0.590  H301 A1CNY 80 
A1CNY H321 H38 H 0 0 N N N N N N 20.125 -0.813 -6.311  -2.311 -1.306 1.258  H321 A1CNY 81 
A1CNY H351 H39 H 0 0 N N N N N N 22.092 0.541  -3.735  0.410  -0.356 2.340  H351 A1CNY 82 
A1CNY H401 H40 H 0 0 N N N N N N 19.562 2.477  5.793   9.459  0.764  0.088  H401 A1CNY 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 
A1CNY C01 C02  SING N N 1  
A1CNY C01 C16  SING N N 2  
A1CNY C01 O35  SING N N 3  
A1CNY C02 C08  SING N N 4  
A1CNY C02 N32  SING N N 5  
A1CNY C03 N32  SING N N 6  
A1CNY C03 O36  DOUB N N 7  
A1CNY C03 O37  SING N N 8  
A1CNY C04 C05  SING N N 9  
A1CNY C04 C17  SING N N 10 
A1CNY C04 O37  SING N N 11 
A1CNY C05 O38  SING N N 12 
A1CNY C06 C17  SING N N 13 
A1CNY C06 O38  SING N N 14 
A1CNY C06 O39  SING N N 15 
A1CNY C07 C18  SING N N 16 
A1CNY C07 O39  SING N N 17 
A1CNY C08 C19  SING N N 18 
A1CNY C09 C10  DOUB Y N 19 
A1CNY C09 C14  SING Y N 20 
A1CNY C09 C30  SING N N 21 
A1CNY C10 C11  SING Y N 22 
A1CNY C11 C12  DOUB Y N 23 
A1CNY C12 C13  SING Y N 24 
A1CNY C12 S41  SING N N 25 
A1CNY C13 C14  DOUB Y N 26 
A1CNY C15 C27  SING N N 27 
A1CNY C15 N31  SING N N 28 
A1CNY C16 N31  SING N N 29 
A1CNY C17 C18  SING N N 30 
A1CNY C19 C20  DOUB Y N 31 
A1CNY C19 C24  SING Y N 32 
A1CNY C20 C21  SING Y N 33 
A1CNY C21 C22  DOUB Y N 34 
A1CNY C21 F42  SING N N 35 
A1CNY C22 C23  SING Y N 36 
A1CNY C23 C24  DOUB Y N 37 
A1CNY C23 F43  SING N N 38 
A1CNY C25 C30  SING N N 39 
A1CNY C26 C28  SING N N 40 
A1CNY C27 C28  SING N N 41 
A1CNY C27 C29  SING N N 42 
A1CNY C30 O40  SING N N 43 
A1CNY N31 S41  SING N N 44 
A1CNY O33 S41  DOUB N N 45 
A1CNY O34 S41  DOUB N N 46 
A1CNY C10 H101 SING N N 47 
A1CNY C13 H131 SING N N 48 
A1CNY C15 H151 SING N N 49 
A1CNY C15 H152 SING N N 50 
A1CNY C17 H171 SING N N 51 
A1CNY C20 H201 SING N N 52 
A1CNY C22 H221 SING N N 53 
A1CNY C24 H241 SING N N 54 
A1CNY C26 H263 SING N N 55 
A1CNY C26 H261 SING N N 56 
A1CNY C26 H262 SING N N 57 
A1CNY C28 H281 SING N N 58 
A1CNY C28 H282 SING N N 59 
A1CNY C01 H011 SING N N 60 
A1CNY C02 H021 SING N N 61 
A1CNY C04 H041 SING N N 62 
A1CNY C05 H052 SING N N 63 
A1CNY C05 H051 SING N N 64 
A1CNY C06 H061 SING N N 65 
A1CNY C07 H072 SING N N 66 
A1CNY C07 H071 SING N N 67 
A1CNY C08 H081 SING N N 68 
A1CNY C08 H082 SING N N 69 
A1CNY C11 H111 SING N N 70 
A1CNY C14 H141 SING N N 71 
A1CNY C16 H161 SING N N 72 
A1CNY C16 H162 SING N N 73 
A1CNY C18 H181 SING N N 74 
A1CNY C18 H182 SING N N 75 
A1CNY C25 H251 SING N N 76 
A1CNY C25 H252 SING N N 77 
A1CNY C25 H253 SING N N 78 
A1CNY C27 H271 SING N N 79 
A1CNY C29 H292 SING N N 80 
A1CNY C29 H293 SING N N 81 
A1CNY C29 H291 SING N N 82 
A1CNY C30 H301 SING N N 83 
A1CNY N32 H321 SING N N 84 
A1CNY O35 H351 SING N N 85 
A1CNY O40 H401 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 
A1CNY 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"                                                                                                                                                                                      
A1CNY 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" 
A1CNY InChIKey         InChI                1.06    TWPFEZUGJPMUHE-MPGHVIBCSA-N                                                                                                                                                                                                                                         
A1CNY 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"                                                                                                                                                      
A1CNY 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"                                                                                                                                                               
A1CNY 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"                                                                                                                                                         
A1CNY 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 
A1CNY "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-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butan-2-yl]carbamate"                                                              
A1CNY "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~{S})-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 
A1CNY "Create component" 2025-08-20 RCSB 
A1CNY "Initial release"  2025-12-24 RCSB 
# 
