data_QU0
# 
_chem_comp.id                                    QU0 
_chem_comp.name                                  "N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        486.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QU0 
_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        8TRY 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
QU0 C10 C1  C 0 1 Y N N N N N 16.520 -10.771 5.199  -1.296 1.538  -1.891 C10 QU0 1  
QU0 C17 C2  C 0 1 N N N N N N 11.906 -12.339 6.521  -0.699 -3.218 1.058  C17 QU0 2  
QU0 C20 C3  C 0 1 Y N N N N N 13.877 -12.969 3.352  -4.221 -3.855 -0.144 C20 QU0 3  
QU0 C21 C4  C 0 1 Y N N N N N 13.902 -11.694 2.775  -4.964 -3.406 0.931  C21 QU0 4  
QU0 C22 C5  C 0 1 Y N N N N N 13.299 -10.617 3.434  -4.328 -2.897 2.047  C22 QU0 5  
QU0 C24 C6  C 0 1 N N S N N N 11.884 -11.593 8.821  1.289  -1.762 0.649  C24 QU0 6  
QU0 C26 C7  C 0 1 N N N N N N 12.669 -10.761 9.856  1.760  -0.422 0.079  C26 QU0 7  
QU0 C01 C8  C 0 1 N N N N N N 20.602 -12.732 3.971  -1.860 6.476  1.831  C01 QU0 8  
QU0 C02 C9  C 0 1 N N N N N N 19.899 -13.179 2.697  -1.992 4.997  1.463  C02 QU0 9  
QU0 C03 C10 C 0 1 N N N N N N 18.390 -12.845 2.597  -1.462 4.774  0.045  C03 QU0 10 
QU0 C04 C11 C 0 1 N N N N N N 18.155 -11.766 1.529  -2.272 5.620  -0.940 C04 QU0 11 
QU0 C05 C12 C 0 1 N N N N N N 17.702 -14.118 2.120  0.010  5.186  -0.019 C05 QU0 12 
QU0 C06 C13 C 0 1 Y N N N N N 17.687 -12.402 3.885  -1.593 3.318  -0.317 C06 QU0 13 
QU0 C07 C14 C 0 1 Y N N N N N 17.522 -13.391 4.848  -2.130 2.425  0.591  C07 QU0 14 
QU0 C08 C15 C 0 1 Y N N N N N 16.871 -13.079 6.019  -2.254 1.089  0.257  C08 QU0 15 
QU0 C09 C16 C 0 1 Y N N N N N 16.381 -11.766 6.202  -1.833 0.645  -0.982 C09 QU0 16 
QU0 C11 C17 C 0 1 Y N N N N N 17.159 -11.103 4.033  -1.177 2.874  -1.558 C11 QU0 17 
QU0 S12 S1  S 0 1 N N N N N N 15.518 -11.379 7.772  -1.979 -1.060 -1.403 S12 QU0 18 
QU0 O13 O1  O 0 1 N N N N N N 15.462 -9.905  7.855  -3.009 -1.590 -0.580 O13 QU0 19 
QU0 O14 O2  O 0 1 N N N N N N 16.179 -11.854 9.005  -2.009 -1.121 -2.822 O14 QU0 20 
QU0 N15 N1  N 0 1 N N N N N N 13.978 -12.206 7.766  -0.576 -1.803 -0.933 N15 QU0 21 
QU0 C16 C18 C 0 1 N N S N N N 12.675 -11.581 7.558  -0.228 -1.879 0.488  C16 QU0 22 
QU0 C18 C19 C 0 1 Y N N N N N 12.594 -12.128 5.202  -2.204 -3.282 1.012  C18 QU0 23 
QU0 C19 C20 C 0 1 Y N N N N N 13.235 -13.187 4.576  -2.840 -3.796 -0.102 C19 QU0 24 
QU0 C23 C21 C 0 1 Y N N N N N 12.636 -10.830 4.657  -2.948 -2.838 2.089  C23 QU0 25 
QU0 O25 O3  O 0 1 N N N N N N 11.707 -12.883 9.353  1.927  -2.829 -0.055 O25 QU0 26 
QU0 C27 C22 C 0 1 Y N N N N N 11.814 -10.807 11.105 3.234  -0.253 0.347  C27 QU0 27 
QU0 N28 N2  N 0 1 Y N N N N N 12.080 -11.505 12.217 4.216  -0.629 -0.436 N28 QU0 28 
QU0 C29 C23 C 0 1 Y N N N N N 11.041 -11.340 13.087 5.348  -0.275 0.208  C29 QU0 29 
QU0 N30 N3  N 0 1 Y N N N N N 10.142 -10.553 12.454 4.995  0.289  1.332  N30 QU0 30 
QU0 O31 O4  O 0 1 Y N N N N N 10.607 -10.243 11.192 3.785  0.314  1.424  O31 QU0 31 
QU0 N32 N4  N 0 1 N N N N N N 10.955 -11.868 14.436 6.647  -0.474 -0.240 N32 QU0 32 
QU0 C33 C24 C 0 1 N N N N N N 9.780  -11.685 15.250 7.780  -0.032 0.577  C33 QU0 33 
QU0 C34 C25 C 0 1 N N N N N N 12.068 -12.567 15.084 6.885  -1.125 -1.531 C34 QU0 34 
QU0 H1  H1  H 0 1 N N N N N N 16.131 -9.775  5.351  -0.967 1.190  -2.859 H1  QU0 35 
QU0 H2  H2  H 0 1 N N N N N N 10.874 -11.963 6.470  -0.282 -4.032 0.465  H2  QU0 36 
QU0 H3  H3  H 0 1 N N N N N N 11.894 -13.410 6.771  -0.363 -3.312 2.091  H3  QU0 37 
QU0 H4  H4  H 0 1 N N N N N N 14.358 -13.793 2.847  -4.718 -4.256 -1.015 H4  QU0 38 
QU0 H5  H5  H 0 1 N N N N N N 14.386 -11.542 1.822  -6.043 -3.451 0.898  H5  QU0 39 
QU0 H6  H6  H 0 1 N N N N N N 13.342 -9.626  3.006  -4.909 -2.545 2.887  H6  QU0 40 
QU0 H7  H7  H 0 1 N N N N N N 10.911 -11.110 8.646  1.548  -1.818 1.706  H7  QU0 41 
QU0 H8  H8  H 0 1 N N N N N N 13.657 -11.206 10.044 1.582  -0.402 -0.996 H8  QU0 42 
QU0 H9  H9  H 0 1 N N N N N N 12.794 -9.725  9.508  1.209  0.389  0.554  H9  QU0 43 
QU0 H10 H10 H 0 1 N N N N N N 21.662 -13.023 3.927  -2.237 6.634  2.842  H10 QU0 44 
QU0 H11 H11 H 0 1 N N N N N N 20.525 -11.639 4.068  -0.811 6.769  1.786  H11 QU0 45 
QU0 H12 H12 H 0 1 N N N N N N 20.126 -13.211 4.839  -2.436 7.078  1.129  H12 QU0 46 
QU0 H13 H13 H 0 1 N N N N N N 20.007 -14.271 2.619  -1.416 4.394  2.165  H13 QU0 47 
QU0 H14 H14 H 0 1 N N N N N N 20.406 -12.699 1.847  -3.041 4.704  1.509  H14 QU0 48 
QU0 H15 H15 H 0 1 N N N N N N 18.640 -10.829 1.841  -2.177 6.674  -0.678 H15 QU0 49 
QU0 H16 H16 H 0 1 N N N N N N 18.582 -12.099 0.572  -1.894 5.462  -1.950 H16 QU0 50 
QU0 H17 H17 H 0 1 N N N N N N 17.075 -11.598 1.409  -3.321 5.327  -0.894 H17 QU0 51 
QU0 H18 H18 H 0 1 N N N N N N 17.850 -14.916 2.863  0.586  4.583  0.683  H18 QU0 52 
QU0 H19 H19 H 0 1 N N N N N N 16.626 -13.928 1.995  0.387  5.027  -1.029 H19 QU0 53 
QU0 H20 H20 H 0 1 N N N N N N 18.134 -14.429 1.157  0.104  6.240  0.243  H20 QU0 54 
QU0 H21 H21 H 0 1 N N N N N N 17.899 -14.389 4.679  -2.456 2.771  1.561  H21 QU0 55 
QU0 H22 H22 H 0 1 N N N N N N 16.736 -13.826 6.787  -2.674 0.392  0.967  H22 QU0 56 
QU0 H23 H23 H 0 1 N N N N N N 17.257 -10.379 3.238  -0.757 3.572  -2.268 H23 QU0 57 
QU0 H24 H24 H 0 1 N N N N N N 13.916 -12.653 8.658  0.016  -2.188 -1.598 H24 QU0 58 
QU0 H25 H25 H 0 1 N N N N N N 12.810 -10.542 7.222  -0.714 -1.064 1.025  H25 QU0 59 
QU0 H26 H26 H 0 1 N N N N N N 13.238 -14.168 5.028  -2.259 -4.151 -0.940 H26 QU0 60 
QU0 H27 H27 H 0 1 N N N N N N 12.164 -10.006 5.172  -2.450 -2.441 2.962  H27 QU0 61 
QU0 H28 H28 H 0 1 N N N N N N 11.198 -12.829 10.153 1.740  -2.842 -1.004 H28 QU0 62 
QU0 H29 H29 H 0 1 N N N N N N 9.933  -12.164 16.228 8.082  -0.838 1.246  H29 QU0 63 
QU0 H30 H30 H 0 1 N N N N N N 9.597  -10.610 15.393 8.615  0.234  -0.072 H30 QU0 64 
QU0 H31 H31 H 0 1 N N N N N N 8.913  -12.141 14.750 7.487  0.838  1.165  H31 QU0 65 
QU0 H32 H32 H 0 1 N N N N N N 11.769 -12.873 16.097 6.923  -0.371 -2.317 H32 QU0 66 
QU0 H33 H33 H 0 1 N N N N N N 12.334 -13.457 14.495 7.832  -1.663 -1.497 H33 QU0 67 
QU0 H34 H34 H 0 1 N N N N N N 12.937 -11.895 15.145 6.076  -1.826 -1.738 H34 QU0 68 
# 
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 
QU0 C04 C03 SING N N 1  
QU0 C05 C03 SING N N 2  
QU0 C03 C02 SING N N 3  
QU0 C03 C06 SING N N 4  
QU0 C02 C01 SING N N 5  
QU0 C21 C20 DOUB Y N 6  
QU0 C21 C22 SING Y N 7  
QU0 C20 C19 SING Y N 8  
QU0 C22 C23 DOUB Y N 9  
QU0 C06 C11 DOUB Y N 10 
QU0 C06 C07 SING Y N 11 
QU0 C11 C10 SING Y N 12 
QU0 C19 C18 DOUB Y N 13 
QU0 C23 C18 SING Y N 14 
QU0 C07 C08 DOUB Y N 15 
QU0 C10 C09 DOUB Y N 16 
QU0 C18 C17 SING N N 17 
QU0 C08 C09 SING Y N 18 
QU0 C09 S12 SING N N 19 
QU0 C17 C16 SING N N 20 
QU0 C16 N15 SING N N 21 
QU0 C16 C24 SING N N 22 
QU0 N15 S12 SING N N 23 
QU0 S12 O13 DOUB N N 24 
QU0 S12 O14 DOUB N N 25 
QU0 C24 O25 SING N N 26 
QU0 C24 C26 SING N N 27 
QU0 C26 C27 SING N N 28 
QU0 C27 O31 SING Y N 29 
QU0 C27 N28 DOUB Y N 30 
QU0 O31 N30 SING Y N 31 
QU0 N28 C29 SING Y N 32 
QU0 N30 C29 DOUB Y N 33 
QU0 C29 N32 SING N N 34 
QU0 N32 C34 SING N N 35 
QU0 N32 C33 SING N N 36 
QU0 C10 H1  SING N N 37 
QU0 C17 H2  SING N N 38 
QU0 C17 H3  SING N N 39 
QU0 C20 H4  SING N N 40 
QU0 C21 H5  SING N N 41 
QU0 C22 H6  SING N N 42 
QU0 C24 H7  SING N N 43 
QU0 C26 H8  SING N N 44 
QU0 C26 H9  SING N N 45 
QU0 C01 H10 SING N N 46 
QU0 C01 H11 SING N N 47 
QU0 C01 H12 SING N N 48 
QU0 C02 H13 SING N N 49 
QU0 C02 H14 SING N N 50 
QU0 C04 H15 SING N N 51 
QU0 C04 H16 SING N N 52 
QU0 C04 H17 SING N N 53 
QU0 C05 H18 SING N N 54 
QU0 C05 H19 SING N N 55 
QU0 C05 H20 SING N N 56 
QU0 C07 H21 SING N N 57 
QU0 C08 H22 SING N N 58 
QU0 C11 H23 SING N N 59 
QU0 N15 H24 SING N N 60 
QU0 C16 H25 SING N N 61 
QU0 C19 H26 SING N N 62 
QU0 C23 H27 SING N N 63 
QU0 O25 H28 SING N N 64 
QU0 C33 H29 SING N N 65 
QU0 C33 H30 SING N N 66 
QU0 C33 H31 SING N N 67 
QU0 C34 H32 SING N N 68 
QU0 C34 H33 SING N N 69 
QU0 C34 H34 SING N N 70 
# 
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 
QU0 SMILES           ACDLabs              12.01 "CN(C)c1nc(CC(O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)CC)on1"                                                                                                                  
QU0 InChI            InChI                1.06  "InChI=1S/C25H34N4O4S/c1-6-25(2,3)19-12-14-20(15-13-19)34(31,32)28-21(16-18-10-8-7-9-11-18)22(30)17-23-26-24(27-33-23)29(4)5/h7-15,21-22,28,30H,6,16-17H2,1-5H3/t21-,22-/m0/s1" 
QU0 InChIKey         InChI                1.06  MDDQVOFJDJRHHJ-VXKWHMMOSA-N                                                                                                                                                     
QU0 SMILES_CANONICAL CACTVS               3.385 "CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cc3onc(n3)N(C)C"                                                                                                      
QU0 SMILES           CACTVS               3.385 "CCC(C)(C)c1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)[CH](O)Cc3onc(n3)N(C)C"                                                                                                          
QU0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](Cc3nc(no3)N(C)C)O"                                                                                                         
QU0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(Cc3nc(no3)N(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 
QU0 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide"         
QU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S},3~{S})-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-4-(2-methylbutan-2-yl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QU0 "Create component" 2023-08-21 RCSB 
QU0 "Initial release"  2024-04-24 RCSB 
# 
