data_YUJ
# 
_chem_comp.id                                    YUJ 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-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                     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                        588.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YUJ 
_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        7M9V 
_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 
YUJ C10  C1  C 0 1 N N N 19.273 -1.617 14.403 1.172  0.355  -0.782 C10  YUJ 1  
YUJ C13  C2  C 0 1 N N S 19.855 -0.171 16.314 -1.269 -0.097 -0.501 C13  YUJ 2  
YUJ C15  C3  C 0 1 N N N 21.733 0.386  17.876 -3.537 -0.168 0.387  C15  YUJ 3  
YUJ C21  C4  C 0 1 N N S 23.137 2.396  20.338 -7.163 -0.029 0.872  C21  YUJ 4  
YUJ C22  C5  C 0 1 N N R 23.680 3.472  19.998 -7.490 1.208  1.755  C22  YUJ 5  
YUJ C24  C6  C 0 1 N N N 21.413 3.795  19.435 -7.504 2.015  -0.405 C24  YUJ 6  
YUJ C26  C7  C 0 1 N N N 18.517 0.579  16.390 -1.326 -0.940 -1.777 C26  YUJ 7  
YUJ C28  C8  C 0 1 Y N N 18.361 2.393  18.215 -3.616 -1.943 -1.890 C28  YUJ 8  
YUJ C01  C9  C 0 1 Y N N 15.445 -4.914 13.366 6.790  0.708  0.397  C01  YUJ 9  
YUJ C02  C10 C 0 1 Y N N 16.286 -3.967 14.195 5.626  1.445  0.301  C02  YUJ 10 
YUJ C03  C11 C 0 1 Y N N 17.457 -4.571 14.941 4.430  0.906  0.736  C03  YUJ 11 
YUJ C04  C12 C 0 1 Y N N 17.799 -6.026 14.880 4.401  -0.370 1.265  C04  YUJ 12 
YUJ C09  C13 C 0 1 N N N 20.427 -3.914 14.271 2.561  2.056  -2.053 C09  YUJ 13 
YUJ C11  C14 C 0 1 N N R 20.208 -0.498 14.871 -0.211 0.997  -0.659 C11  YUJ 14 
YUJ C18  C15 C 0 1 N N R 23.611 1.295  19.242 -5.725 -0.400 1.312  C18  YUJ 15 
YUJ C19  C16 C 0 1 N N N 24.716 1.703  18.897 -5.771 -0.027 2.816  C19  YUJ 16 
YUJ C23  C17 C 0 1 N N N 21.570 2.611  20.355 -7.123 0.527  -0.565 C23  YUJ 17 
YUJ C27  C18 C 0 1 Y N N 18.259 0.941  17.845 -2.278 -2.090 -1.577 C27  YUJ 18 
YUJ C29  C19 C 0 1 Y N N 18.114 2.838  19.628 -4.490 -2.999 -1.707 C29  YUJ 19 
YUJ C30  C20 C 0 1 Y N N 17.815 1.828  20.697 -4.024 -4.203 -1.215 C30  YUJ 20 
YUJ C31  C21 C 0 1 Y N N 17.704 0.367  20.341 -2.685 -4.353 -0.907 C31  YUJ 21 
YUJ C32  C22 C 0 1 Y N N 17.927 -0.088 18.911 -1.814 -3.294 -1.079 C32  YUJ 22 
YUJ C33  C23 C 0 1 N N N 21.896 -3.504 14.160 3.643  1.237  -2.760 C33  YUJ 23 
YUJ C34  C24 C 0 1 N N N 22.664 -4.552 13.351 3.085  -0.141 -3.120 C34  YUJ 24 
YUJ C35  C25 C 0 1 N N N 22.511 -3.389 15.558 4.078  1.960  -4.036 C35  YUJ 25 
YUJ C36  C26 C 0 1 N N N 16.000 -8.762 12.760 7.176  -2.931 1.326  C36  YUJ 26 
YUJ C37  C27 C 0 1 N N N 17.110 -8.394 13.792 5.800  -2.509 1.894  C37  YUJ 27 
YUJ C38  C28 C 0 1 Y N N 16.981 -6.949 14.025 5.567  -1.111 1.362  C38  YUJ 28 
YUJ C39  C29 C 0 1 Y N N 15.792 -6.395 13.305 6.762  -0.573 0.922  C39  YUJ 29 
YUJ C40  C30 C 0 1 N N S 15.166 -7.551 12.520 7.880  -1.572 1.132  C40  YUJ 30 
YUJ N08  N1  N 0 1 N N N 19.647 -2.906 14.969 2.197  1.402  -0.794 N08  YUJ 31 
YUJ N14  N2  N 0 1 N N N 20.817 0.756  16.831 -2.577 0.519  -0.264 N14  YUJ 32 
YUJ O06  O1  O 0 1 N N N 19.185 -4.423 16.948 2.103  1.402  1.672  O06  YUJ 33 
YUJ O07  O2  O 0 1 N N N 17.679 -2.528 16.486 3.338  3.200  0.452  O07  YUJ 34 
YUJ O12  O3  O 0 1 N N N 20.050 0.673  14.121 -0.488 1.761  -1.834 O12  YUJ 35 
YUJ O16  O4  O 0 1 N N N 21.735 -0.687 18.386 -3.318 -1.298 0.777  O16  YUJ 36 
YUJ O17  O5  O 0 1 N N N 22.621 1.424  18.141 -4.739 0.398  0.605  O17  YUJ 37 
YUJ O20  O6  O 0 1 N N N 24.615 3.218  18.857 -6.628 1.149  2.898  O20  YUJ 38 
YUJ O25  O7  O 0 1 N N N 22.488 4.501  19.502 -7.127 2.348  0.947  O25  YUJ 39 
YUJ O41  O8  O 0 1 N N N 15.313 -7.079 11.239 8.645  -1.239 2.293  O41  YUJ 40 
YUJ S05  S1  S 0 1 N N N 18.503 -3.582 15.964 2.944  1.845  0.616  S05  YUJ 41 
YUJ H102 H1  H 0 0 N N N 18.246 -1.376 14.714 1.341  -0.309 0.065  H102 YUJ 42 
YUJ H101 H2  H 0 0 N N N 19.318 -1.683 13.306 1.226  -0.217 -1.709 H101 YUJ 43 
YUJ H131 H3  H 0 0 N N N 19.810 -1.090 16.916 -1.009 -0.734 0.344  H131 YUJ 44 
YUJ H211 H4  H 0 0 N N N 23.450 2.041  21.331 -7.873 -0.846 0.993  H211 YUJ 45 
YUJ H221 H5  H 0 0 N N N 24.226 3.965  20.816 -8.541 1.234  2.042  H221 YUJ 46 
YUJ H241 H6  H 0 0 N N N 20.550 4.400  19.750 -6.950 2.628  -1.115 H241 YUJ 47 
YUJ H242 H7  H 0 0 N N N 21.260 3.447  18.403 -8.577 2.149  -0.543 H242 YUJ 48 
YUJ H261 H8  H 0 0 N N N 18.568 1.494  15.782 -1.672 -0.322 -2.605 H261 YUJ 49 
YUJ H262 H9  H 0 0 N N N 17.707 -0.065 16.017 -0.332 -1.326 -2.002 H262 YUJ 50 
YUJ H281 H10 H 0 0 N N N 18.614 3.122  17.460 -3.980 -1.002 -2.275 H281 YUJ 51 
YUJ H011 H11 H 0 0 N N N 14.595 -4.538 12.816 7.725  1.130  0.057  H011 YUJ 52 
YUJ H021 H12 H 0 0 N N N 16.062 -2.912 14.252 5.651  2.443  -0.112 H021 YUJ 53 
YUJ H041 H13 H 0 0 N N N 18.632 -6.411 15.449 3.466  -0.790 1.605  H041 YUJ 54 
YUJ H091 H14 H 0 0 N N N 20.015 -4.048 13.260 2.940  3.057  -1.846 H091 YUJ 55 
YUJ H092 H15 H 0 0 N N N 20.361 -4.863 14.823 1.681  2.126  -2.694 H092 YUJ 56 
YUJ H111 H16 H 0 0 N N N 21.247 -0.856 14.826 -0.232 1.651  0.213  H111 YUJ 57 
YUJ H181 H17 H 0 0 N N N 23.582 0.292  19.693 -5.535 -1.464 1.177  H181 YUJ 58 
YUJ H191 H18 H 0 0 N N N 24.973 1.312  17.902 -6.224 -0.835 3.391  H191 YUJ 59 
YUJ H192 H19 H 0 0 N N N 25.481 1.391  19.623 -4.767 0.183  3.184  H192 YUJ 60 
YUJ H232 H20 H 0 0 N N N 21.208 2.840  21.368 -6.120 0.434  -0.982 H232 YUJ 61 
YUJ H231 H21 H 0 0 N N N 21.040 1.729  19.967 -7.849 0.013  -1.194 H231 YUJ 62 
YUJ H291 H22 H 0 0 N N N 18.152 3.889  19.876 -5.536 -2.882 -1.948 H291 YUJ 63 
YUJ H301 H23 H 0 0 N N N 17.680 2.147  21.720 -4.707 -5.028 -1.071 H301 YUJ 64 
YUJ H311 H24 H 0 0 N N N 17.465 -0.357 21.106 -2.321 -5.294 -0.522 H311 YUJ 65 
YUJ H321 H25 H 0 0 N N N 17.850 -1.134 18.654 -0.768 -3.409 -0.835 H321 YUJ 66 
YUJ H331 H26 H 0 0 N N N 21.965 -2.531 13.652 4.501  1.121  -2.098 H331 YUJ 67 
YUJ H342 H27 H 0 0 N N N 23.720 -4.254 13.273 3.810  -0.678 -3.732 H342 YUJ 68 
YUJ H343 H28 H 0 0 N N N 22.594 -5.527 13.855 2.893  -0.705 -2.207 H343 YUJ 69 
YUJ H341 H29 H 0 0 N N N 22.229 -4.628 12.343 2.155  -0.023 -3.676 H341 YUJ 70 
YUJ H352 H30 H 0 0 N N N 21.960 -2.636 16.141 4.475  2.943  -3.780 H352 YUJ 71 
YUJ H351 H31 H 0 0 N N N 22.450 -4.363 16.066 4.849  1.377  -4.539 H351 YUJ 72 
YUJ H353 H32 H 0 0 N N N 23.565 -3.086 15.471 3.220  2.077  -4.698 H353 YUJ 73 
YUJ H362 H33 H 0 0 N N N 15.373 -9.572 13.161 7.720  -3.544 2.045  H362 YUJ 74 
YUJ H361 H34 H 0 0 N N N 16.462 -9.088 11.817 7.059  -3.459 0.380  H361 YUJ 75 
YUJ H372 H35 H 0 0 N N N 16.959 -8.948 14.730 5.021  -3.184 1.540  H372 YUJ 76 
YUJ H371 H36 H 0 0 N N N 18.104 -8.628 13.384 5.827  -2.500 2.984  H371 YUJ 77 
YUJ H401 H37 H 0 0 N N N 14.119 -7.711 12.816 8.522  -1.600 0.251  H401 YUJ 78 
YUJ H141 H38 H 0 0 N N N 20.852 1.682  16.456 -2.752 1.421  -0.575 H141 YUJ 79 
YUJ H121 H39 H 0 0 N N N 20.646 1.339  14.443 -0.531 1.235  -2.645 H121 YUJ 80 
YUJ H411 H40 H 0 0 N N N 14.769 -6.309 11.120 9.110  -0.394 2.228  H411 YUJ 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 
YUJ O41 C40  SING N N 1  
YUJ C40 C36  SING N N 2  
YUJ C40 C39  SING N N 3  
YUJ C36 C37  SING N N 4  
YUJ C39 C01  DOUB Y N 5  
YUJ C39 C38  SING Y N 6  
YUJ C34 C33  SING N N 7  
YUJ C01 C02  SING Y N 8  
YUJ C37 C38  SING N N 9  
YUJ C38 C04  DOUB Y N 10 
YUJ O12 C11  SING N N 11 
YUJ C33 C09  SING N N 12 
YUJ C33 C35  SING N N 13 
YUJ C02 C03  DOUB Y N 14 
YUJ C09 N08  SING N N 15 
YUJ C10 C11  SING N N 16 
YUJ C10 N08  SING N N 17 
YUJ C11 C13  SING N N 18 
YUJ C04 C03  SING Y N 19 
YUJ C03 S05  SING N N 20 
YUJ N08 S05  SING N N 21 
YUJ S05 O07  DOUB N N 22 
YUJ S05 O06  DOUB N N 23 
YUJ C13 C26  SING N N 24 
YUJ C13 N14  SING N N 25 
YUJ C26 C27  SING N N 26 
YUJ N14 C15  SING N N 27 
YUJ C27 C28  DOUB Y N 28 
YUJ C27 C32  SING Y N 29 
YUJ C15 O17  SING N N 30 
YUJ C15 O16  DOUB N N 31 
YUJ O17 C18  SING N N 32 
YUJ C28 C29  SING Y N 33 
YUJ O20 C19  SING N N 34 
YUJ O20 C22  SING N N 35 
YUJ C19 C18  SING N N 36 
YUJ C32 C31  DOUB Y N 37 
YUJ C18 C21  SING N N 38 
YUJ C24 O25  SING N N 39 
YUJ C24 C23  SING N N 40 
YUJ O25 C22  SING N N 41 
YUJ C29 C30  DOUB Y N 42 
YUJ C22 C21  SING N N 43 
YUJ C21 C23  SING N N 44 
YUJ C31 C30  SING Y N 45 
YUJ C10 H102 SING N N 46 
YUJ C10 H101 SING N N 47 
YUJ C13 H131 SING N N 48 
YUJ C21 H211 SING N N 49 
YUJ C22 H221 SING N N 50 
YUJ C24 H241 SING N N 51 
YUJ C24 H242 SING N N 52 
YUJ C26 H261 SING N N 53 
YUJ C26 H262 SING N N 54 
YUJ C28 H281 SING N N 55 
YUJ C01 H011 SING N N 56 
YUJ C02 H021 SING N N 57 
YUJ C04 H041 SING N N 58 
YUJ C09 H091 SING N N 59 
YUJ C09 H092 SING N N 60 
YUJ C11 H111 SING N N 61 
YUJ C18 H181 SING N N 62 
YUJ C19 H191 SING N N 63 
YUJ C19 H192 SING N N 64 
YUJ C23 H232 SING N N 65 
YUJ C23 H231 SING N N 66 
YUJ C29 H291 SING N N 67 
YUJ C30 H301 SING N N 68 
YUJ C31 H311 SING N N 69 
YUJ C32 H321 SING N N 70 
YUJ C33 H331 SING N N 71 
YUJ C34 H342 SING N N 72 
YUJ C34 H343 SING N N 73 
YUJ C34 H341 SING N N 74 
YUJ C35 H352 SING N N 75 
YUJ C35 H351 SING N N 76 
YUJ C35 H353 SING N N 77 
YUJ C36 H362 SING N N 78 
YUJ C36 H361 SING N N 79 
YUJ C37 H372 SING N N 80 
YUJ C37 H371 SING N N 81 
YUJ C40 H401 SING N N 82 
YUJ N14 H141 SING N N 83 
YUJ O12 H121 SING N N 84 
YUJ O41 H411 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 
YUJ SMILES           ACDLabs              12.01 "OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12"                                                                                                                                                                             
YUJ InChI            InChI                1.03  "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" 
YUJ InChIKey         InChI                1.03  ZUJYSJKUYHLPON-KTVIODHASA-N                                                                                                                                                                                                                          
YUJ 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"                                                                                                                                                
YUJ 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"                                                                                                                                                         
YUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "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"                                                                                                                                                   
YUJ SMILES           "OpenEye OEToolkits" 2.0.7 "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 
YUJ "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate"                                                            
YUJ "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-methylpropyl-[[(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 
YUJ "Create component" 2021-03-31 RCSB 
YUJ "Initial release"  2022-08-31 RCSB 
# 
