data_YUA
# 
_chem_comp.id                                    YUA 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H44 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                     2021-03-31 
_chem_comp.pdbx_modified_date                    2022-08-26 
_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                        616.765 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YUA 
_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        7M9X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
YUA C10  C1  C 0 1 N N N 19.175 -1.577 14.434 1.689  -1.827 -0.117 C10  YUA 1  
YUA C13  C2  C 0 1 N N S 19.727 -0.112 16.368 -0.695 -1.109 -0.329 C13  YUA 2  
YUA C15  C3  C 0 1 N N N 21.694 0.480  17.903 -2.978 -0.434 0.188  C15  YUA 3  
YUA C21  C4  C 0 1 N N S 22.998 2.259  20.378 -6.228 1.231  0.346  C21  YUA 4  
YUA C22  C5  C 0 1 N N R 23.665 3.646  20.006 -7.339 1.105  1.419  C22  YUA 5  
YUA C24  C6  C 0 1 N N N 21.354 3.621  19.626 -6.618 3.306  1.507  C24  YUA 6  
YUA C26  C7  C 0 1 N N N 18.383 0.601  16.434 -0.654 -1.202 -1.856 C26  YUA 7  
YUA C28  C8  C 0 1 Y N N 17.722 0.031  18.962 -2.185 -3.068 -2.518 C28  YUA 8  
YUA C01  C9  C 0 1 Y N N 15.220 -4.940 13.421 4.358  2.937  1.079  C01  YUA 9  
YUA C02  C10 C 0 1 Y N N 16.044 -3.992 14.306 4.502  1.570  0.945  C02  YUA 10 
YUA C03  C11 C 0 1 Y N N 17.224 -4.567 15.096 4.003  0.930  -0.174 C03  YUA 11 
YUA C04  C12 C 0 1 Y N N 17.607 -6.036 15.019 3.361  1.659  -1.156 C04  YUA 12 
YUA C09  C13 C 0 1 N N N 20.245 -3.902 14.395 3.178  -1.849 1.938  C09  YUA 13 
YUA C11  C14 C 0 1 N N R 20.117 -0.462 14.924 0.687  -0.713 0.195  C11  YUA 14 
YUA C18  C15 C 0 1 N N R 23.389 1.416  19.451 -5.264 0.064  0.660  C18  YUA 15 
YUA C19  C16 C 0 1 N N N 24.908 1.921  19.072 -5.630 -0.284 2.125  C19  YUA 16 
YUA C23  C17 C 0 1 N N N 21.524 2.518  20.337 -5.532 2.571  0.680  C23  YUA 17 
YUA C27  C18 C 0 1 Y N N 18.155 1.042  17.903 -1.979 -1.710 -2.364 C27  YUA 18 
YUA C29  C19 C 0 1 Y N N 17.506 0.490  20.397 -3.400 -3.534 -2.984 C29  YUA 19 
YUA C30  C20 C 0 1 Y N N 17.717 1.948  20.775 -4.411 -2.642 -3.290 C30  YUA 20 
YUA C31  C21 C 0 1 Y N N 18.134 2.950  19.714 -4.207 -1.285 -3.131 C31  YUA 21 
YUA C32  C22 C 0 1 Y N N 18.357 2.498  18.284 -2.988 -0.818 -2.675 C32  YUA 22 
YUA C33  C23 C 0 1 N N N 21.831 -3.643 14.487 3.611  -3.310 2.067  C33  YUA 23 
YUA C34  C24 C 0 1 N N N 22.251 -3.721 16.028 2.595  -4.208 1.358  C34  YUA 24 
YUA C35  C25 C 0 1 N N N 22.602 -4.731 13.638 4.988  -3.493 1.425  C35  YUA 25 
YUA C36  C26 C 0 1 N N N 21.945 -6.137 13.775 6.033  -2.718 2.230  C36  YUA 26 
YUA C37  C27 C 0 1 N N N 15.913 -8.762 12.698 2.319  5.289  -1.060 C37  YUA 27 
YUA C38  C28 C 0 1 N N N 16.937 -8.419 13.847 2.562  4.040  -1.942 C38  YUA 28 
YUA C39  C29 C 0 1 Y N N 16.775 -6.966 14.106 3.215  3.030  -1.024 C39  YUA 29 
YUA C40  C30 C 0 1 Y N N 15.602 -6.432 13.359 3.710  3.669  0.098  C40  YUA 30 
YUA C41  C31 C 0 1 N N S 14.978 -7.520 12.569 3.426  5.153  0.008  C41  YUA 31 
YUA C43  C32 C 0 1 N N N 23.712 -3.226 16.215 1.251  -4.129 2.084  C43  YUA 32 
YUA N08  N1  N 0 1 N N N 19.486 -2.841 15.129 2.971  -1.524 0.525  N08  YUA 33 
YUA N14  N2  N 0 1 N N N 20.719 0.825  16.879 -1.677 -0.100 0.073  N14  YUA 34 
YUA O06  O1  O 0 1 N N N 18.778 -4.199 17.283 3.926  -1.110 -1.714 O06  YUA 35 
YUA O07  O2  O 0 1 N N N 17.422 -2.398 16.700 5.401  -1.156 0.303  O07  YUA 36 
YUA O12  O3  O 0 1 N N N 19.994 0.656  14.136 1.108  0.497  -0.438 O12  YUA 37 
YUA O16  O4  O 0 1 N N N 21.704 -0.591 18.452 -3.336 -1.572 -0.043 O16  YUA 38 
YUA O17  O5  O 0 1 N N N 22.642 1.523  18.230 -3.881 0.494  0.557  O17  YUA 39 
YUA O20  O6  O 0 1 N N N 24.712 3.271  18.940 -7.051 -0.082 2.179  O20  YUA 40 
YUA O25  O7  O 0 1 N N N 22.769 4.381  19.489 -7.231 2.256  2.274  O25  YUA 41 
YUA O42  O8  O 0 1 N N N 14.919 -7.059 11.280 4.595  5.869  -0.396 O42  YUA 42 
YUA S05  S1  S 0 1 N N N 18.238 -3.470 16.146 4.186  -0.814 -0.348 S05  YUA 43 
YUA H102 H1  H 0 0 N N N 18.133 -1.292 14.644 1.308  -2.775 0.263  H102 YUA 44 
YUA H101 H2  H 0 0 N N N 19.306 -1.715 13.351 1.830  -1.897 -1.195 H101 YUA 45 
YUA H131 H3  H 0 0 N N N 19.698 -1.026 16.979 -0.977 -2.077 0.086  H131 YUA 46 
YUA H211 H4  H 0 0 N N N 23.308 1.968  21.393 -6.614 1.198  -0.673 H211 YUA 47 
YUA H221 H5  H 0 0 N N N 24.158 4.071  20.893 -8.326 1.048  0.960  H221 YUA 48 
YUA H241 H6  H 0 0 N N N 20.630 4.277  20.131 -6.164 4.050  2.161  H241 YUA 49 
YUA H242 H7  H 0 0 N N N 20.977 3.361  18.626 -7.352 3.771  0.849  H242 YUA 50 
YUA H261 H8  H 0 0 N N N 18.394 1.482  15.776 -0.459 -0.214 -2.274 H261 YUA 51 
YUA H262 H9  H 0 0 N N N 17.581 -0.082 16.119 0.138  -1.887 -2.157 H262 YUA 52 
YUA H281 H10 H 0 0 N N N 17.570 -1.004 18.694 -1.395 -3.765 -2.278 H281 YUA 53 
YUA H011 H11 H 0 0 N N N 14.384 -4.566 12.850 4.748  3.436  1.953  H011 YUA 54 
YUA H021 H12 H 0 0 N N N 15.797 -2.943 14.370 5.004  1.001  1.713  H021 YUA 55 
YUA H041 H13 H 0 0 N N N 18.440 -6.421 15.588 2.971  1.159  -2.031 H041 YUA 56 
YUA H091 H14 H 0 0 N N N 19.940 -3.897 13.338 2.248  -1.696 2.486  H091 YUA 57 
YUA H092 H15 H 0 0 N N N 20.014 -4.882 14.838 3.953  -1.202 2.350  H092 YUA 58 
YUA H111 H16 H 0 0 N N N 21.149 -0.842 14.917 0.637  -0.561 1.273  H111 YUA 59 
YUA H181 H17 H 0 0 N N N 23.443 0.374  19.799 -5.454 -0.784 0.002  H181 YUA 60 
YUA H192 H18 H 0 0 N N N 25.260 1.471  18.132 -5.376 -1.320 2.349  H192 YUA 61 
YUA H191 H19 H 0 0 N N N 25.622 1.694  19.878 -5.127 0.391  2.817  H191 YUA 62 
YUA H232 H20 H 0 0 N N N 21.135 2.660  21.356 -4.638 2.399  1.280  H232 YUA 63 
YUA H231 H21 H 0 0 N N N 21.004 1.675  19.860 -5.292 3.127  -0.226 H231 YUA 64 
YUA H291 H22 H 0 0 N N N 17.202 -0.222 21.150 -3.559 -4.595 -3.109 H291 YUA 65 
YUA H301 H23 H 0 0 N N N 17.571 2.269  21.796 -5.360 -3.007 -3.655 H301 YUA 66 
YUA H311 H24 H 0 0 N N N 18.272 3.988  19.978 -4.996 -0.588 -3.371 H311 YUA 67 
YUA H321 H25 H 0 0 N N N 18.660 3.214  17.534 -2.827 0.243  -2.555 H321 YUA 68 
YUA H331 H26 H 0 0 N N N 22.058 -2.640 14.097 3.663  -3.582 3.121  H331 YUA 69 
YUA H341 H27 H 0 0 N N N 21.575 -3.088 16.621 2.472  -3.874 0.328  H341 YUA 70 
YUA H342 H28 H 0 0 N N N 22.174 -4.763 16.373 2.952  -5.238 1.366  H342 YUA 71 
YUA H351 H29 H 0 0 N N N 23.642 -4.787 13.990 5.248  -4.551 1.416  H351 YUA 72 
YUA H352 H30 H 0 0 N N N 22.589 -4.433 12.579 4.965  -3.116 0.402  H352 YUA 73 
YUA H363 H31 H 0 0 N N N 22.507 -6.865 13.172 5.713  -1.682 2.339  H363 YUA 74 
YUA H362 H32 H 0 0 N N N 21.958 -6.447 14.830 6.140  -3.170 3.217  H362 YUA 75 
YUA H361 H33 H 0 0 N N N 20.905 -6.092 13.419 6.990  -2.750 1.710  H361 YUA 76 
YUA H371 H34 H 0 0 N N N 15.328 -9.655 12.962 2.455  6.204  -1.636 H371 YUA 77 
YUA H372 H35 H 0 0 N N N 16.446 -8.939 11.752 1.326  5.259  -0.611 H372 YUA 78 
YUA H381 H36 H 0 0 N N N 16.706 -8.999 14.753 1.616  3.654  -2.320 H381 YUA 79 
YUA H382 H37 H 0 0 N N N 17.965 -8.639 13.523 3.228  4.286  -2.770 H382 YUA 80 
YUA H411 H38 H 0 0 N N N 13.984 -7.766 12.970 3.070  5.521  0.970  H411 YUA 81 
YUA H433 H39 H 0 0 N N N 23.987 -3.285 17.279 1.389  -4.385 3.134  H433 YUA 82 
YUA H432 H40 H 0 0 N N N 24.392 -3.859 15.625 0.855  -3.116 2.006  H432 YUA 83 
YUA H431 H41 H 0 0 N N N 23.792 -2.184 15.873 0.550  -4.829 1.629  H431 YUA 84 
YUA H141 H42 H 0 0 N N N 20.730 1.753  16.507 -1.392 0.809  0.257  H141 YUA 85 
YUA H121 H43 H 0 0 N N N 20.581 1.333  14.452 1.099  0.459  -1.404 H121 YUA 86 
YUA H421 H44 H 0 0 N N N 14.343 -6.305 11.239 5.325  5.819  0.237  H421 YUA 87 
# 
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 
YUA O42 C41  SING N N 1  
YUA C41 C37  SING N N 2  
YUA C41 C40  SING N N 3  
YUA C37 C38  SING N N 4  
YUA C40 C01  DOUB Y N 5  
YUA C40 C39  SING Y N 6  
YUA C01 C02  SING Y N 7  
YUA C35 C36  SING N N 8  
YUA C35 C33  SING N N 9  
YUA C38 C39  SING N N 10 
YUA C39 C04  DOUB Y N 11 
YUA O12 C11  SING N N 12 
YUA C02 C03  DOUB Y N 13 
YUA C09 C33  SING N N 14 
YUA C09 N08  SING N N 15 
YUA C10 C11  SING N N 16 
YUA C10 N08  SING N N 17 
YUA C33 C34  SING N N 18 
YUA C11 C13  SING N N 19 
YUA C04 C03  SING Y N 20 
YUA C03 S05  SING N N 21 
YUA N08 S05  SING N N 22 
YUA C34 C43  SING N N 23 
YUA S05 O07  DOUB N N 24 
YUA S05 O06  DOUB N N 25 
YUA C13 C26  SING N N 26 
YUA C13 N14  SING N N 27 
YUA C26 C27  SING N N 28 
YUA N14 C15  SING N N 29 
YUA C15 O17  SING N N 30 
YUA C15 O16  DOUB N N 31 
YUA C27 C32  DOUB Y N 32 
YUA C27 C28  SING Y N 33 
YUA O17 C18  SING N N 34 
YUA C32 C31  SING Y N 35 
YUA O20 C19  SING N N 36 
YUA O20 C22  SING N N 37 
YUA C28 C29  DOUB Y N 38 
YUA C19 C18  SING N N 39 
YUA C18 C21  SING N N 40 
YUA O25 C24  SING N N 41 
YUA O25 C22  SING N N 42 
YUA C24 C23  SING N N 43 
YUA C31 C30  DOUB Y N 44 
YUA C22 C21  SING N N 45 
YUA C23 C21  SING N N 46 
YUA C29 C30  SING Y N 47 
YUA C10 H102 SING N N 48 
YUA C10 H101 SING N N 49 
YUA C13 H131 SING N N 50 
YUA C21 H211 SING N N 51 
YUA C22 H221 SING N N 52 
YUA C24 H241 SING N N 53 
YUA C24 H242 SING N N 54 
YUA C26 H261 SING N N 55 
YUA C26 H262 SING N N 56 
YUA C28 H281 SING N N 57 
YUA C01 H011 SING N N 58 
YUA C02 H021 SING N N 59 
YUA C04 H041 SING N N 60 
YUA C09 H091 SING N N 61 
YUA C09 H092 SING N N 62 
YUA C11 H111 SING N N 63 
YUA C18 H181 SING N N 64 
YUA C19 H192 SING N N 65 
YUA C19 H191 SING N N 66 
YUA C23 H232 SING N N 67 
YUA C23 H231 SING N N 68 
YUA C29 H291 SING N N 69 
YUA C30 H301 SING N N 70 
YUA C31 H311 SING N N 71 
YUA C32 H321 SING N N 72 
YUA C33 H331 SING N N 73 
YUA C34 H341 SING N N 74 
YUA C34 H342 SING N N 75 
YUA C35 H351 SING N N 76 
YUA C35 H352 SING N N 77 
YUA C36 H363 SING N N 78 
YUA C36 H362 SING N N 79 
YUA C36 H361 SING N N 80 
YUA C37 H371 SING N N 81 
YUA C37 H372 SING N N 82 
YUA C38 H381 SING N N 83 
YUA C38 H382 SING N N 84 
YUA C41 H411 SING N N 85 
YUA C43 H433 SING N N 86 
YUA C43 H432 SING N N 87 
YUA C43 H431 SING N N 88 
YUA N14 H141 SING N N 89 
YUA O12 H121 SING N N 90 
YUA O42 H421 SING N N 91 
# 
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 
YUA SMILES           ACDLabs              12.01 "OC1CCc2cc(ccc21)S(=O)(=O)N(CC(CC)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                                       
YUA InChI            InChI                1.03  "InChI=1S/C32H44N2O8S/c1-3-21(4-2)18-34(43(38,39)24-11-12-25-23(17-24)10-13-28(25)35)19-29(36)27(16-22-8-6-5-7-9-22)33-32(37)42-30-20-41-31-26(30)14-15-40-31/h5-9,11-12,17,21,26-31,35-36H,3-4,10,13-16,18-20H2,1-2H3,(H,33,37)/t26-,27-,28-,29+,30-,31+/m0/s1" 
YUA InChIKey         InChI                1.03  FQRWTUJZERRDEY-NZHSYQGNSA-N                                                                                                                                                                                                                                      
YUA SMILES_CANONICAL CACTVS               3.385 "CCC(CC)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"                                                                                                                                                          
YUA SMILES           CACTVS               3.385 "CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH](O)CCc5c4"                                                                                                                                                                   
YUA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)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"                                                                                                                                                             
YUA SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)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 
YUA "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate"                                                            
YUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(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-ethylbutyl-[[(1~{S})-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 
YUA "Create component" 2021-03-31 RCSB 
YUA "Initial release"  2022-08-31 RCSB 
# 
