data_QZJ
# 
_chem_comp.id                                    QZJ 
_chem_comp.name                                  "N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H39 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        425.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QZJ 
_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        6VGY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
QZJ C11 C1  C 0 1 N N S N N N -15.148 -7.836  -9.982  -4.052 0.108  -1.454 C11 QZJ 1  
QZJ C12 C2  C 0 1 N N N N N N -16.665 -8.290  -9.701  -4.969 -0.961 -0.857 C12 QZJ 2  
QZJ C13 C3  C 0 1 N N S N N N -16.849 -9.694  -9.852  -4.195 -2.273 -0.713 C13 QZJ 3  
QZJ C14 C4  C 0 1 N N N N N N -18.219 -9.984  -9.571  -3.096 -2.130 0.316  C14 QZJ 4  
QZJ C02 C5  C 0 1 N N N N N N -13.296 -12.260 -8.518  1.773  0.756  -0.190 C02 QZJ 5  
QZJ C04 C6  C 0 1 N N S N N N -12.373 -10.109 -8.476  -0.637 1.074  -0.023 C04 QZJ 6  
QZJ C05 C7  C 0 1 N N N N N N -10.981 -9.437  -8.526  -0.803 2.391  0.738  C05 QZJ 7  
QZJ C06 C8  C 0 1 N N N N N N -9.974  -9.862  -7.401  -2.082 2.338  1.576  C06 QZJ 8  
QZJ C07 C9  C 0 1 N N N N N N -10.492 -9.583  -6.052  -1.930 1.280  2.671  C07 QZJ 9  
QZJ C08 C10 C 0 1 N N N N N N -8.661  -9.256  -7.602  -2.328 3.705  2.218  C08 QZJ 10 
QZJ C09 C11 C 0 1 N N N N N N -13.358 -9.394  -9.443  -1.796 0.891  -0.970 C09 QZJ 11 
QZJ C16 C12 C 0 1 N N N N N N -17.695 -11.021 -11.523 -4.815 -3.281 1.373  C16 QZJ 12 
QZJ C17 C13 C 0 1 N N N N N N -16.613 -10.162 -11.162 -5.110 -3.380 -0.140 C17 QZJ 13 
QZJ C19 C14 C 0 1 N N N N N N -14.790 -6.284  -10.077 -4.857 1.383  -1.714 C19 QZJ 14 
QZJ C23 C15 C 0 1 N N N N N N -14.175 -14.410 -8.615  4.118  0.315  -0.205 C23 QZJ 15 
QZJ C24 C16 C 0 1 N N N N N N -14.922 -14.483 -9.892  4.281  -1.205 -0.258 C24 QZJ 16 
QZJ C25 C17 C 0 1 N N N N N N -15.891 -15.563 -9.955  5.556  -1.608 0.486  C25 QZJ 17 
QZJ C26 C18 C 0 1 N N N N N N -15.302 -16.921 -9.569  6.764  -0.943 -0.176 C26 QZJ 18 
QZJ C27 C19 C 0 1 N N N N N N -16.390 -17.981 -9.485  8.039  -1.345 0.567  C27 QZJ 19 
QZJ C28 C20 C 0 1 N N N N N N -15.904 -19.365 -9.126  9.258  -0.783 -0.168 C28 QZJ 20 
QZJ C29 C21 C 0 1 N N N N N N -14.573 -16.837 -8.257  6.602  0.578  -0.124 C29 QZJ 21 
QZJ C30 C22 C 0 1 N N N N N N -13.606 -15.741 -8.209  5.327  0.980  -0.868 C30 QZJ 22 
QZJ N03 N1  N 0 1 N N N N N N -12.331 -11.448 -8.820  0.614  1.104  -0.784 N03 QZJ 23 
QZJ N10 N2  N 0 1 N N N N N N -14.272 -8.456  -9.055  -2.966 0.400  -0.515 N10 QZJ 24 
QZJ N15 N3  N 0 1 N N N N N N -18.624 -10.829 -10.589 -3.468 -2.707 1.472  N15 QZJ 25 
QZJ O01 O1  O 0 1 N N N N N N -14.274 -11.865 -7.989  1.793  0.495  0.997  O01 QZJ 26 
QZJ O18 O2  O 0 1 N N N N N N -18.781 -9.700  -8.581  -2.035 -1.575 0.126  O18 QZJ 27 
QZJ O20 O3  O 0 1 N N N N N N -15.727 -5.653  -10.946 -5.501 1.794  -0.507 O20 QZJ 28 
QZJ O21 O4  O 0 1 N N N N N N -13.344 -9.705  -10.574 -1.676 1.187  -2.140 O21 QZJ 29 
QZJ O22 O5  O 0 1 N N N N N N -13.154 -13.526 -8.752  2.908  0.697  -0.911 O22 QZJ 30 
QZJ H1  H1  H 0 1 N N N N N N -14.909 -8.246  -10.974 -3.633 -0.255 -2.393 H1  QZJ 31 
QZJ H2  H2  H 0 1 N N N N N N -16.933 -8.007  -8.672  -5.317 -0.635 0.123  H2  QZJ 32 
QZJ H3  H3  H 0 1 N N N N N N -17.326 -7.769  -10.409 -5.825 -1.114 -1.515 H3  QZJ 33 
QZJ H4  H4  H 0 1 N N N N N N -16.204 -10.231 -9.141  -3.780 -2.578 -1.674 H4  QZJ 34 
QZJ H5  H5  H 0 1 N N N N N N -12.765 -9.995  -7.455  -0.612 0.246  0.685  H5  QZJ 35 
QZJ H6  H6  H 0 1 N N N N N N -10.524 -9.680  -9.497  0.055  2.542  1.393  H6  QZJ 36 
QZJ H7  H7  H 0 1 N N N N N N -11.129 -8.349  -8.453  -0.868 3.215  0.028  H7  QZJ 37 
QZJ H8  H8  H 0 1 N N N N N N -9.854  -10.952 -7.489  -2.925 2.080  0.936  H8  QZJ 38 
QZJ H9  H9  H 0 1 N N N N N N -9.752  -9.898  -5.302  -2.858 1.209  3.239  H9  QZJ 39 
QZJ H10 H10 H 0 1 N N N N N N -10.683 -8.505  -5.948  -1.708 0.315  2.216  H10 QZJ 40 
QZJ H11 H11 H 0 1 N N N N N N -11.429 -10.138 -5.897  -1.117 1.563  3.339  H11 QZJ 41 
QZJ H12 H12 H 0 1 N N N N N N -7.982  -9.575  -6.797  -2.436 4.458  1.438  H12 QZJ 42 
QZJ H13 H13 H 0 1 N N N N N N -8.254  -9.576  -8.573  -3.239 3.667  2.815  H13 QZJ 43 
QZJ H14 H14 H 0 1 N N N N N N -8.757  -8.160  -7.588  -1.484 3.963  2.858  H14 QZJ 44 
QZJ H15 H15 H 0 1 N N N N N N -18.086 -10.752 -12.516 -5.540 -2.626 1.857  H15 QZJ 45 
QZJ H16 H16 H 0 1 N N N N N N -17.367 -12.071 -11.530 -4.838 -4.271 1.828  H16 QZJ 46 
QZJ H17 H17 H 0 1 N N N N N N -15.666 -10.720 -11.194 -6.159 -3.167 -0.348 H17 QZJ 47 
QZJ H18 H18 H 0 1 N N N N N N -16.562 -9.312  -11.859 -4.829 -4.359 -0.529 H18 QZJ 48 
QZJ H19 H19 H 0 1 N N N N N N -13.773 -6.162  -10.478 -4.187 2.173  -2.056 H19 QZJ 49 
QZJ H20 H20 H 0 1 N N N N N N -14.847 -5.829  -9.077  -5.609 1.189  -2.479 H20 QZJ 50 
QZJ H21 H21 H 0 1 N N N N N N -14.865 -14.076 -7.826  4.050  0.638  0.834  H21 QZJ 51 
QZJ H22 H22 H 0 1 N N N N N N -14.197 -14.622 -10.708 3.420  -1.679 0.214  H22 QZJ 52 
QZJ H23 H23 H 0 1 N N N N N N -15.456 -13.532 -10.034 4.349  -1.528 -1.296 H23 QZJ 53 
QZJ H24 H24 H 0 1 N N N N N N -16.718 -15.332 -9.267  5.488  -1.285 1.525  H24 QZJ 54 
QZJ H25 H25 H 0 1 N N N N N N -16.276 -15.628 -10.983 5.672  -2.691 0.449  H25 QZJ 55 
QZJ H26 H26 H 0 1 N N N N N N -14.586 -17.220 -10.349 6.832  -1.265 -1.215 H26 QZJ 56 
QZJ H27 H27 H 0 1 N N N N N N -17.116 -17.665 -8.722  8.010  -0.946 1.581  H27 QZJ 57 
QZJ H28 H28 H 0 1 N N N N N N -16.888 -18.037 -10.464 8.109  -2.432 0.607  H28 QZJ 58 
QZJ H29 H29 H 0 1 N N N N N N -16.759 -20.056 -9.090  10.166 -1.069 0.362  H29 QZJ 59 
QZJ H30 H30 H 0 1 N N N N N N -15.185 -19.709 -9.884  9.287  -1.182 -1.181 H30 QZJ 60 
QZJ H31 H31 H 0 1 N N N N N N -15.413 -19.337 -8.142  9.188  0.305  -0.207 H31 QZJ 61 
QZJ H32 H32 H 0 1 N N N N N N -15.311 -16.689 -7.455  6.534  0.900  0.915  H32 QZJ 62 
QZJ H33 H33 H 0 1 N N N N N N -14.038 -17.784 -8.092  7.463  1.051  -0.596 H33 QZJ 63 
QZJ H34 H34 H 0 1 N N N N N N -12.774 -15.983 -8.886  5.395  0.658  -1.907 H34 QZJ 64 
QZJ H35 H35 H 0 1 N N N N N N -13.228 -15.657 -7.179  5.211  2.063  -0.831 H35 QZJ 65 
QZJ H36 H36 H 0 1 N N N N N N -11.536 -11.799 -9.314  0.609  1.375  -1.716 H36 QZJ 66 
QZJ H37 H37 H 0 1 N N N N N N -14.325 -8.199  -8.090  -3.088 0.239  0.433  H37 QZJ 67 
QZJ H38 H38 H 0 1 N N N N N N -19.528 -11.255 -10.620 -2.916 -2.740 2.269  H38 QZJ 68 
QZJ H39 H39 H 0 1 N N N N N N -15.525 -4.727  -11.012 -6.031 2.598  -0.598 H39 QZJ 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 
QZJ C16 C17 SING N N 1  
QZJ C16 N15 SING N N 2  
QZJ C17 C13 SING N N 3  
QZJ O20 C19 SING N N 4  
QZJ N15 C14 SING N N 5  
QZJ O21 C09 DOUB N N 6  
QZJ C19 C11 SING N N 7  
QZJ C11 C12 SING N N 8  
QZJ C11 N10 SING N N 9  
QZJ C25 C24 SING N N 10 
QZJ C25 C26 SING N N 11 
QZJ C24 C23 SING N N 12 
QZJ C13 C12 SING N N 13 
QZJ C13 C14 SING N N 14 
QZJ C14 O18 DOUB N N 15 
QZJ C26 C27 SING N N 16 
QZJ C26 C29 SING N N 17 
QZJ C27 C28 SING N N 18 
QZJ C09 N10 SING N N 19 
QZJ C09 C04 SING N N 20 
QZJ N03 C02 SING N N 21 
QZJ N03 C04 SING N N 22 
QZJ O22 C23 SING N N 23 
QZJ O22 C02 SING N N 24 
QZJ C23 C30 SING N N 25 
QZJ C05 C04 SING N N 26 
QZJ C05 C06 SING N N 27 
QZJ C02 O01 DOUB N N 28 
QZJ C29 C30 SING N N 29 
QZJ C08 C06 SING N N 30 
QZJ C06 C07 SING N N 31 
QZJ C11 H1  SING N N 32 
QZJ C12 H2  SING N N 33 
QZJ C12 H3  SING N N 34 
QZJ C13 H4  SING N N 35 
QZJ C04 H5  SING N N 36 
QZJ C05 H6  SING N N 37 
QZJ C05 H7  SING N N 38 
QZJ C06 H8  SING N N 39 
QZJ C07 H9  SING N N 40 
QZJ C07 H10 SING N N 41 
QZJ C07 H11 SING N N 42 
QZJ C08 H12 SING N N 43 
QZJ C08 H13 SING N N 44 
QZJ C08 H14 SING N N 45 
QZJ C16 H15 SING N N 46 
QZJ C16 H16 SING N N 47 
QZJ C17 H17 SING N N 48 
QZJ C17 H18 SING N N 49 
QZJ C19 H19 SING N N 50 
QZJ C19 H20 SING N N 51 
QZJ C23 H21 SING N N 52 
QZJ C24 H22 SING N N 53 
QZJ C24 H23 SING N N 54 
QZJ C25 H24 SING N N 55 
QZJ C25 H25 SING N N 56 
QZJ C26 H26 SING N N 57 
QZJ C27 H27 SING N N 58 
QZJ C27 H28 SING N N 59 
QZJ C28 H29 SING N N 60 
QZJ C28 H30 SING N N 61 
QZJ C28 H31 SING N N 62 
QZJ C29 H32 SING N N 63 
QZJ C29 H33 SING N N 64 
QZJ C30 H34 SING N N 65 
QZJ C30 H35 SING N N 66 
QZJ N03 H36 SING N N 67 
QZJ N10 H37 SING N N 68 
QZJ N15 H38 SING N N 69 
QZJ O20 H39 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 
QZJ SMILES           ACDLabs              12.01 "C(CC1C(=O)NCC1)(NC(C(CC(C)C)NC(=O)OC2CCC(CC2)CC)=O)CO"                                                                                                                                      
QZJ InChI            InChI                1.03  "InChI=1S/C22H39N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h14-19,26H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1" 
QZJ InChIKey         InChI                1.03  FKEFWVPHLKQZHR-VMXHOPILSA-N                                                                                                                                                                  
QZJ SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"                                                                                                                   
QZJ SMILES           CACTVS               3.385 "CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O"                                                                                                                           
QZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO"                                                                                                                           
QZJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO"                                                                                                                                          
# 
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 
QZJ "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide"                                             
QZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-ethylcyclohexyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-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 
QZJ "Create component" 2020-01-17 RCSB 
QZJ "Initial release"  2020-08-12 RCSB 
QZJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QZJ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C19 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
