data_QE0
# 
_chem_comp.id                                    QE0 
_chem_comp.name                                  "(2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 Cl N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-26 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        508.007 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QE0 
_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        8BDJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
QE0 C1   C1  C  0 1 N N N 8.146  -32.169 2.284  -0.933 2.545  0.803  C1   QE0 1  
QE0 C2   C2  C  0 1 N N S 7.687  -33.429 1.516  -1.265 1.406  -0.183 C2   QE0 2  
QE0 C7   C3  C  0 1 N N N 6.375  -33.976 2.060  -0.112 0.439  -0.257 C7   QE0 3  
QE0 C8   C4  C  0 1 N N N 7.127  -33.831 -0.809 -3.081 -0.322 -0.259 C8   QE0 4  
QE0 C10  C5  C  0 1 N N R 7.110  -33.369 -2.266 -4.232 -1.003 0.435  C10  QE0 5  
QE0 C11  C6  C  0 1 N N N 5.681  -33.061 -2.761 -4.200 -2.501 0.125  C11  QE0 6  
QE0 C12  C7  C  0 1 Y N N 7.996  -34.234 -3.059 -5.531 -0.416 -0.054 C12  QE0 7  
QE0 C13  C8  C  0 1 N N N 4.481  -33.185 -1.839 -2.935 -3.119 0.724  C13  QE0 8  
QE0 C14  C9  C  0 1 N N N 5.342  -33.392 -4.221 -5.433 -3.174 0.733  C14  QE0 9  
QE0 C15  C10 C  0 1 Y N N 7.925  -35.515 -3.465 -6.472 0.207  0.694  C15  QE0 10 
QE0 C16  C11 C  0 1 Y N N 9.131  -35.762 -4.160 -7.473 0.560  -0.240 C16  QE0 11 
QE0 C19  C12 C  0 1 N N N 9.564  -37.023 -4.833 -8.764 1.283  0.049  C19  QE0 12 
QE0 C22  C13 C  0 1 N N S 5.322  -35.741 3.446  2.216  -0.080 -0.759 C22  QE0 13 
QE0 C24  C14 C  0 1 Y N N 4.896  -34.958 4.670  3.508  0.661  -0.531 C24  QE0 14 
QE0 C27  C15 C  0 1 Y N N 4.148  -33.441 6.859  5.881  2.024  -0.112 C27  QE0 15 
QE0 C32  C16 C  0 1 N N N 1.783  -36.614 5.279  5.689  -1.945 0.837  C32  QE0 16 
QE0 C33  C17 C  0 1 N N N 1.619  -37.961 4.623  5.400  -3.421 1.120  C33  QE0 17 
QE0 C35  C18 C  0 1 N N N 1.295  -37.246 2.345  4.858  -5.493 0.043  C35  QE0 18 
QE0 N3   N1  N  0 1 N N N 7.543  -32.962 0.139  -2.460 0.720  0.329  N3   QE0 19 
QE0 C4   C19 C  0 1 N N N 7.935  -31.559 -0.011 -2.868 1.360  1.593  C4   QE0 20 
QE0 C5   C20 C  0 1 N N R 8.793  -31.294 1.226  -2.287 2.799  1.516  C5   QE0 21 
QE0 O6   O1  O  0 1 N N N 10.189 -31.603 0.971  -3.128 3.650  0.734  O6   QE0 22 
QE0 O9   O2  O  0 1 N N N 6.837  -34.982 -0.534 -2.712 -0.712 -1.347 O9   QE0 23 
QE0 N17  N2  N  0 1 Y N N 9.949  -34.676 -4.166 -7.060 0.136  -1.399 N17  QE0 24 
QE0 O18  O3  O  0 1 Y N N 9.184  -33.687 -3.447 -5.981 -0.404 -1.317 O18  QE0 25 
QE0 N20  N3  N  0 1 N N N 6.476  -35.091 2.806  1.094  0.860  -0.688 N20  QE0 26 
QE0 O21  O4  O  0 1 N N N 5.302  -33.416 1.806  -0.268 -0.718 0.071  O21  QE0 27 
QE0 C23  C21 C  0 1 N N N 5.655  -37.193 3.796  2.242  -0.738 -2.140 C23  QE0 28 
QE0 C25  C22 C  0 1 Y N N 3.596  -35.019 5.182  4.606  -0.004 -0.007 C25  QE0 29 
QE0 C26  C23 C  0 1 Y N N 3.210  -34.265 6.268  5.795  0.680  0.202  C26  QE0 30 
QE0 C28  C24 C  0 1 Y N N 5.439  -33.355 6.387  4.785  2.683  -0.641 C28  QE0 31 
QE0 C29  C25 C  0 1 Y N N 5.808  -34.115 5.296  3.600  2.003  -0.849 C29  QE0 32 
QE0 CL30 CL1 CL 0 0 N N N 3.687  -32.499 8.251  7.368  2.882  0.148  CL30 QE0 33 
QE0 O31  O5  O  0 1 N N N 2.733  -35.843 4.519  4.518  -1.325 0.301  O31  QE0 34 
QE0 O34  O6  O  0 1 N N N 0.743  -37.883 3.514  5.141  -4.100 -0.110 O34  QE0 35 
QE0 H1   H1  H  0 1 N N N 8.872  -32.434 3.067  -0.174 2.227  1.518  H1   QE0 36 
QE0 H2   H2  H  0 1 N N N 7.286  -31.657 2.740  -0.606 3.436  0.267  H2   QE0 37 
QE0 H3   H3  H  0 1 N N N 8.467  -34.202 1.582  -1.467 1.818  -1.172 H3   QE0 38 
QE0 H4   H4  H  0 1 N N N 7.609  -32.389 -2.249 -4.148 -0.852 1.511  H4   QE0 39 
QE0 H5   H5  H  0 1 N N N 5.746  -31.965 -2.833 -4.201 -2.649 -0.955 H5   QE0 40 
QE0 H6   H6  H  0 1 N N N 4.781  -32.937 -0.810 -2.889 -2.892 1.789  H6   QE0 41 
QE0 H7   H7  H  0 1 N N N 3.693  -32.492 -2.168 -2.956 -4.199 0.582  H7   QE0 42 
QE0 H8   H8  H  0 1 N N N 4.099  -34.216 -1.871 -2.058 -2.704 0.226  H8   QE0 43 
QE0 H9   H9  H  0 1 N N N 4.296  -33.119 -4.426 -6.334 -2.734 0.307  H9   QE0 44 
QE0 H10  H10 H  0 1 N N N 6.007  -32.825 -4.889 -5.410 -4.241 0.513  H10  QE0 45 
QE0 H11  H11 H  0 1 N N N 5.481  -34.469 -4.394 -5.432 -3.026 1.813  H11  QE0 46 
QE0 H12  H12 H  0 1 N N N 7.116  -36.210 -3.295 -6.460 0.393  1.758  H12  QE0 47 
QE0 H13  H13 H  0 1 N N N 10.562 -36.881 -5.272 -8.606 2.358  -0.044 H13  QE0 48 
QE0 H14  H14 H  0 1 N N N 9.601  -37.838 -4.095 -9.526 0.965  -0.662 H14  QE0 49 
QE0 H15  H15 H  0 1 N N N 8.847  -37.279 -5.627 -9.092 1.050  1.062  H15  QE0 50 
QE0 H16  H16 H  0 1 N N N 4.483  -35.748 2.735  2.096  -0.847 0.006  H16  QE0 51 
QE0 H17  H17 H  0 1 N N N 2.151  -36.745 6.307  5.973  -1.446 1.763  H17  QE0 52 
QE0 H18  H18 H  0 1 N N N 0.815  -36.092 5.300  6.504  -1.866 0.117  H18  QE0 53 
QE0 H19  H19 H  0 1 N N N 1.208  -38.670 5.356  6.263  -3.873 1.610  H19  QE0 54 
QE0 H20  H20 H  0 1 N N N 2.602  -38.316 4.280  4.529  -3.502 1.770  H20  QE0 55 
QE0 H21  H21 H  0 1 N N N 0.542  -37.235 1.543  5.710  -5.987 0.511  H21  QE0 56 
QE0 H22  H22 H  0 1 N N N 1.583  -36.214 2.592  3.976  -5.617 0.671  H22  QE0 57 
QE0 H23  H23 H  0 1 N N N 2.181  -37.804 2.008  4.673  -5.936 -0.936 H23  QE0 58 
QE0 H24  H24 H  0 1 N N N 8.517  -31.410 -0.932 -3.955 1.394  1.668  H24  QE0 59 
QE0 H25  H25 H  0 1 N N N 7.052  -30.903 -0.025 -2.444 0.825  2.443  H25  QE0 60 
QE0 H26  H26 H  0 1 N N N 8.687  -30.238 1.516  -2.135 3.213  2.513  H26  QE0 61 
QE0 H27  H27 H  0 1 N N N 10.700 -31.430 1.753  -4.021 3.756  1.090  H27  QE0 62 
QE0 H28  H28 H  0 1 N N N 7.381  -35.498 2.932  1.219  1.785  -0.950 H28  QE0 63 
QE0 H29  H29 H  0 1 N N N 4.783  -37.665 4.273  2.361  0.029  -2.906 H29  QE0 64 
QE0 H30  H30 H  0 1 N N N 5.912  -37.742 2.878  3.076  -1.438 -2.194 H30  QE0 65 
QE0 H31  H31 H  0 1 N N N 6.509  -37.216 4.488  1.307  -1.274 -2.305 H31  QE0 66 
QE0 H32  H32 H  0 1 N N N 2.200  -34.317 6.648  6.651  0.164  0.609  H32  QE0 67 
QE0 H33  H33 H  0 1 N N N 6.153  -32.701 6.865  4.856  3.732  -0.890 H33  QE0 68 
QE0 H34  H34 H  0 1 N N N 6.820  -34.054 4.923  2.746  2.520  -1.261 H34  QE0 69 
# 
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 
QE0 C19 C16  SING N N 1  
QE0 C14 C11  SING N N 2  
QE0 N17 C16  DOUB Y N 3  
QE0 N17 O18  SING Y N 4  
QE0 C16 C15  SING Y N 5  
QE0 C15 C12  DOUB Y N 6  
QE0 O18 C12  SING Y N 7  
QE0 C12 C10  SING N N 8  
QE0 C11 C10  SING N N 9  
QE0 C11 C13  SING N N 10 
QE0 C10 C8   SING N N 11 
QE0 C8  O9   DOUB N N 12 
QE0 C8  N3   SING N N 13 
QE0 C4  N3   SING N N 14 
QE0 C4  C5   SING N N 15 
QE0 N3  C2   SING N N 16 
QE0 O6  C5   SING N N 17 
QE0 C5  C1   SING N N 18 
QE0 C2  C7   SING N N 19 
QE0 C2  C1   SING N N 20 
QE0 O21 C7   DOUB N N 21 
QE0 C7  N20  SING N N 22 
QE0 C35 O34  SING N N 23 
QE0 N20 C22  SING N N 24 
QE0 C22 C23  SING N N 25 
QE0 C22 C24  SING N N 26 
QE0 O34 C33  SING N N 27 
QE0 O31 C25  SING N N 28 
QE0 O31 C32  SING N N 29 
QE0 C33 C32  SING N N 30 
QE0 C24 C25  DOUB Y N 31 
QE0 C24 C29  SING Y N 32 
QE0 C25 C26  SING Y N 33 
QE0 C29 C28  DOUB Y N 34 
QE0 C26 C27  DOUB Y N 35 
QE0 C28 C27  SING Y N 36 
QE0 C27 CL30 SING N N 37 
QE0 C1  H1   SING N N 38 
QE0 C1  H2   SING N N 39 
QE0 C2  H3   SING N N 40 
QE0 C10 H4   SING N N 41 
QE0 C11 H5   SING N N 42 
QE0 C13 H6   SING N N 43 
QE0 C13 H7   SING N N 44 
QE0 C13 H8   SING N N 45 
QE0 C14 H9   SING N N 46 
QE0 C14 H10  SING N N 47 
QE0 C14 H11  SING N N 48 
QE0 C15 H12  SING N N 49 
QE0 C19 H13  SING N N 50 
QE0 C19 H14  SING N N 51 
QE0 C19 H15  SING N N 52 
QE0 C22 H16  SING N N 53 
QE0 C32 H17  SING N N 54 
QE0 C32 H18  SING N N 55 
QE0 C33 H19  SING N N 56 
QE0 C33 H20  SING N N 57 
QE0 C35 H21  SING N N 58 
QE0 C35 H22  SING N N 59 
QE0 C35 H23  SING N N 60 
QE0 C4  H24  SING N N 61 
QE0 C4  H25  SING N N 62 
QE0 C5  H26  SING N N 63 
QE0 O6  H27  SING N N 64 
QE0 N20 H28  SING N N 65 
QE0 C23 H29  SING N N 66 
QE0 C23 H30  SING N N 67 
QE0 C23 H31  SING N N 68 
QE0 C26 H32  SING N N 69 
QE0 C28 H33  SING N N 70 
QE0 C29 H34  SING N N 71 
# 
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 
QE0 InChI            InChI                1.06    "InChI=1S/C25H34ClN3O6/c1-14(2)23(22-10-15(3)28-35-22)25(32)29-13-18(30)12-20(29)24(31)27-16(4)19-7-6-17(26)11-21(19)34-9-8-33-5/h6-7,10-11,14,16,18,20,23,30H,8-9,12-13H2,1-5H3,(H,27,31)/t16-,18+,20-,23+/m0/s1" 
QE0 InChIKey         InChI                1.06    WKWHAFRANUQYKI-KZHMMYNISA-N                                                                                                                                                                                        
QE0 SMILES_CANONICAL CACTVS               3.385   "COCCOc1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3"                                                                                                                                   
QE0 SMILES           CACTVS               3.385   "COCCOc1cc(Cl)ccc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3"                                                                                                                                         
QE0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3OCCOC)Cl)O"                                                                                                                                  
QE0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3OCCOC)Cl)O"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           QE0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QE0 "Create component" 2022-10-26 PDBE 
QE0 "Initial release"  2023-02-15 RCSB 
# 
