data_W1U
# 
_chem_comp.id                                    W1U 
_chem_comp.name                                  "N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-21 
_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                        444.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W1U 
_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        8U9W 
_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 
W1U N1  N1  N 0 1 N N N N N N -9.276  -15.126 -18.819 0.944  0.759  -0.509 N1  W1U 1  
W1U N3  N2  N 0 1 N N N N N N -15.143 -16.204 -16.109 -3.838 -3.099 0.999  N3  W1U 2  
W1U C4  C1  C 0 1 N N N N N N -12.405 -10.704 -16.568 -4.347 1.938  -0.786 C4  W1U 3  
W1U C5  C2  C 0 1 N N R N N N -12.459 -12.197 -16.930 -3.882 0.494  -0.983 C5  W1U 4  
W1U C6  C3  C 0 1 N N N N N N -13.357 -13.048 -15.997 -4.999 -0.464 -0.563 C6  W1U 5  
W1U C7  C4  C 0 1 N N S N N N -13.588 -14.493 -16.458 -4.582 -1.902 -0.875 C7  W1U 6  
W1U C8  C5  C 0 1 N N N N N N -14.289 -15.414 -15.453 -3.413 -2.315 -0.007 C8  W1U 7  
W1U C10 C6  C 0 1 N N N N N N -15.167 -15.979 -17.554 -5.292 -3.297 0.943  C10 W1U 8  
W1U C13 C7  C 0 1 N N N N N N -5.908  -12.020 -19.205 -1.759 2.834  0.398  C13 W1U 9  
W1U C15 C8  C 0 1 N N N N N N -6.263  -13.491 -17.236 0.729  3.056  0.440  C15 W1U 10 
W1U C17 C9  C 0 1 Y N N N N N -12.154 -18.590 -19.314 5.166  -0.555 -0.041 C17 W1U 11 
W1U C20 C10 C 0 1 Y N N N N N -14.873 -18.576 -20.034 5.976  -3.110 0.637  C20 W1U 12 
W1U C21 C11 C 0 1 Y N N N N N -14.389 -19.528 -19.153 4.955  -2.928 -0.277 C21 W1U 13 
W1U C22 C12 C 0 1 Y N N N N N -13.040 -19.540 -18.792 4.549  -1.651 -0.616 C22 W1U 14 
W1U C24 C13 C 0 1 N N N N N N -9.721  -19.035 -20.118 4.881  1.169  -1.900 C24 W1U 15 
W1U C1  C14 C 0 1 N N N N N N -10.597 -13.283 -18.118 -1.472 0.569  -0.630 C1  W1U 16 
W1U C11 C15 C 0 1 N N N N N N -9.970  -16.161 -18.381 2.170  0.454  -0.038 C11 W1U 17 
W1U C12 C16 C 0 1 N N N N N N -6.677  -13.243 -18.692 -0.496 2.587  1.226  C12 W1U 18 
W1U C14 C17 C 0 1 N N N N N N -6.252  -14.439 -19.550 -0.588 3.366  2.540  C14 W1U 19 
W1U C16 C18 C 0 1 N N R N N N -10.690 -18.588 -18.958 4.719  0.837  -0.406 C16 W1U 20 
W1U C18 C19 C 0 1 Y N N N N N -12.663 -17.641 -20.210 6.187  -0.736 0.872  C18 W1U 21 
W1U C19 C20 C 0 1 Y N N N N N -14.012 -17.629 -20.565 6.593  -2.014 1.211  C19 W1U 22 
W1U C2  C21 C 0 1 N N S N N N -9.174  -13.861 -18.102 -0.250 0.316  0.214  C2  W1U 23 
W1U C23 C22 C 0 1 N N N N N N -9.380  -17.548 -20.461 3.498  1.838  -1.802 C23 W1U 24 
W1U C3  C23 C 0 1 N N N N N N -8.188  -12.920 -18.801 -0.368 1.093  1.528  C3  W1U 25 
W1U C9  C24 C 0 1 N N N N N N -14.409 -14.670 -17.736 -5.709 -2.882 -0.485 C9  W1U 26 
W1U N2  N3  N 0 1 N N N N N N -11.102 -12.759 -16.996 -2.694 0.248  -0.161 N2  W1U 27 
W1U N4  N4  N 0 1 N N N N N N -10.015 -17.296 -19.153 3.267  0.954  -0.640 N4  W1U 28 
W1U O1  O1  O 0 1 N N N N N N -11.253 -13.327 -19.157 -1.356 1.061  -1.733 O1  W1U 29 
W1U O2  O2  O 0 1 N N N N N N -13.744 -10.201 -16.621 -4.777 2.121  0.564  O2  W1U 30 
W1U O3  O3  O 0 1 N N N N N N -14.097 -15.441 -14.217 -2.261 -1.985 -0.192 O3  W1U 31 
W1U O5  O4  O 0 1 N N N N N N -10.571 -16.141 -17.297 2.285  -0.272 0.930  O5  W1U 32 
W1U H1  H1  H 0 1 N N N N N N -8.794  -15.215 -19.691 0.853  1.276  -1.325 H1  W1U 33 
W1U H12 H2  H 0 1 N N N N N N -15.714 -16.887 -15.654 -3.259 -3.487 1.673  H12 W1U 34 
W1U H5  H3  H 0 1 N N N N N N -11.772 -10.165 -17.289 -3.523 2.618  -1.001 H5  W1U 35 
W1U H13 H4  H 0 1 N N N N N N -11.996 -10.578 -15.555 -5.176 2.148  -1.463 H13 W1U 36 
W1U H8  H5  H 0 1 N N N N N N -12.896 -12.265 -17.937 -3.638 0.330  -2.032 H8  W1U 37 
W1U H10 H6  H 0 1 N N N N N N -12.885 -13.078 -15.004 -5.182 -0.362 0.507  H10 W1U 38 
W1U H9  H7  H 0 1 N N N N N N -14.337 -12.553 -15.922 -5.910 -0.222 -1.111 H9  W1U 39 
W1U H11 H8  H 0 1 N N N N N N -12.597 -14.928 -16.652 -4.328 -2.005 -1.930 H11 W1U 40 
W1U H17 H9  H 0 1 N N N N N N -14.663 -16.800 -18.086 -5.536 -4.344 1.118  H17 W1U 41 
W1U H16 H10 H 0 1 N N N N N N -16.201 -15.886 -17.918 -5.787 -2.666 1.681  H16 W1U 42 
W1U H20 H11 H 0 1 N N N N N N -4.827  -12.213 -19.143 -2.043 3.884  0.472  H20 W1U 43 
W1U H19 H12 H 0 1 N N N N N N -6.186  -11.825 -20.251 -1.565 2.582  -0.644 H19 W1U 44 
W1U H18 H13 H 0 1 N N N N N N -6.160  -11.144 -18.589 -2.570 2.211  0.777  H18 W1U 45 
W1U H24 H14 H 0 1 N N N N N N -5.187  -13.717 -17.194 0.803  4.142  0.495  H24 W1U 46 
W1U H25 H15 H 0 1 N N N N N N -6.473  -12.592 -16.637 1.627  2.609  0.866  H25 W1U 47 
W1U H26 H16 H 0 1 N N N N N N -6.832  -14.341 -16.833 0.631  2.751  -0.602 H26 W1U 48 
W1U H30 H17 H 0 1 N N N N N N -15.918 -18.571 -20.306 6.293  -4.108 0.901  H30 W1U 49 
W1U H31 H18 H 0 1 N N N N N N -15.060 -20.267 -18.742 4.474  -3.785 -0.726 H31 W1U 50 
W1U H32 H19 H 0 1 N N N N N N -12.677 -20.289 -18.104 3.751  -1.509 -1.329 H32 W1U 51 
W1U H36 H20 H 0 1 N N N N N N -8.856  -19.620 -19.772 5.692  1.867  -2.109 H36 W1U 52 
W1U H35 H21 H 0 1 N N N N N N -10.225 -19.574 -20.934 4.899  0.291  -2.546 H35 W1U 53 
W1U H23 H22 H 0 1 N N N N N N -5.173  -14.614 -19.427 -1.461 3.032  3.101  H23 W1U 54 
W1U H22 H23 H 0 1 N N N N N N -6.807  -15.334 -19.232 0.312  3.190  3.130  H22 W1U 55 
W1U H21 H24 H 0 1 N N N N N N -6.471  -14.228 -20.607 -0.679 4.431  2.326  H21 W1U 56 
W1U H27 H25 H 0 1 N N N N N N -10.464 -19.081 -18.001 5.121  1.601  0.260  H27 W1U 57 
W1U H28 H26 H 0 1 N N N N N N -11.998 -16.904 -20.634 6.669  0.120  1.321  H28 W1U 58 
W1U H29 H27 H 0 1 N N N N N N -14.384 -16.883 -21.252 7.391  -2.155 1.924  H29 W1U 59 
W1U H2  H28 H 0 1 N N N N N N -8.854  -14.027 -17.063 -0.170 -0.750 0.428  H2  W1U 60 
W1U H33 H29 H 0 1 N N N N N N -9.903  -17.128 -21.333 3.539  2.897  -1.548 H33 W1U 61 
W1U H34 H30 H 0 1 N N N N N N -8.309  -17.307 -20.525 2.848  1.630  -2.652 H34 W1U 62 
W1U H3  H31 H 0 1 N N N N N N -8.445  -12.912 -19.871 0.521  0.919  2.133  H3  W1U 63 
W1U H4  H32 H 0 1 N N N N N N -8.339  -11.915 -18.380 -1.250 0.754  2.071  H4  W1U 64 
W1U H15 H33 H 0 1 N N N N N N -15.112 -13.833 -17.861 -6.678 -2.381 -0.483 H15 W1U 65 
W1U H14 H34 H 0 1 N N N N N N -13.748 -14.727 -18.613 -5.721 -3.747 -1.148 H14 W1U 66 
W1U H7  H35 H 0 1 N N N N N N -10.536 -12.749 -16.172 -2.787 -0.146 0.720  H7  W1U 67 
W1U H6  H36 H 0 1 N N N N N N -13.744 -9.277  -16.401 -5.086 3.016  0.761  H6  W1U 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 
W1U C1  O1  DOUB N N 1  
W1U C1  C2  SING N N 2  
W1U C1  N2  SING N N 3  
W1U N1  C2  SING N N 4  
W1U N1  C11 SING N N 5  
W1U C2  C3  SING N N 6  
W1U C3  C12 SING N N 7  
W1U C4  O2  SING N N 8  
W1U C4  C5  SING N N 9  
W1U N2  C5  SING N N 10 
W1U C5  C6  SING N N 11 
W1U C6  C7  SING N N 12 
W1U C7  C8  SING N N 13 
W1U C7  C9  SING N N 14 
W1U C8  O3  DOUB N N 15 
W1U C8  N3  SING N N 16 
W1U N3  C10 SING N N 17 
W1U C9  C10 SING N N 18 
W1U C11 O5  DOUB N N 19 
W1U C11 N4  SING N N 20 
W1U C12 C13 SING N N 21 
W1U C12 C14 SING N N 22 
W1U C12 C15 SING N N 23 
W1U N4  C16 SING N N 24 
W1U N4  C23 SING N N 25 
W1U C16 C17 SING N N 26 
W1U C16 C24 SING N N 27 
W1U C17 C18 DOUB Y N 28 
W1U C17 C22 SING Y N 29 
W1U C18 C19 SING Y N 30 
W1U C19 C20 DOUB Y N 31 
W1U C20 C21 SING Y N 32 
W1U C21 C22 DOUB Y N 33 
W1U C23 C24 SING N N 34 
W1U N1  H1  SING N N 35 
W1U N3  H12 SING N N 36 
W1U C4  H5  SING N N 37 
W1U C4  H13 SING N N 38 
W1U C5  H8  SING N N 39 
W1U C6  H10 SING N N 40 
W1U C6  H9  SING N N 41 
W1U C7  H11 SING N N 42 
W1U C10 H17 SING N N 43 
W1U C10 H16 SING N N 44 
W1U C13 H20 SING N N 45 
W1U C13 H19 SING N N 46 
W1U C13 H18 SING N N 47 
W1U C15 H24 SING N N 48 
W1U C15 H25 SING N N 49 
W1U C15 H26 SING N N 50 
W1U C20 H30 SING N N 51 
W1U C21 H31 SING N N 52 
W1U C22 H32 SING N N 53 
W1U C24 H36 SING N N 54 
W1U C24 H35 SING N N 55 
W1U C14 H23 SING N N 56 
W1U C14 H22 SING N N 57 
W1U C14 H21 SING N N 58 
W1U C16 H27 SING N N 59 
W1U C18 H28 SING N N 60 
W1U C19 H29 SING N N 61 
W1U C2  H2  SING N N 62 
W1U C23 H33 SING N N 63 
W1U C23 H34 SING N N 64 
W1U C3  H3  SING N N 65 
W1U C3  H4  SING N N 66 
W1U C9  H15 SING N N 67 
W1U C9  H14 SING N N 68 
W1U N2  H7  SING N N 69 
W1U O2  H6  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 
W1U SMILES           ACDLabs              12.01 "O=C(NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c1ccccc1"                                                                                                                                               
W1U InChI            InChI                1.06  "InChI=1S/C24H36N4O4/c1-24(2,3)14-19(22(31)26-18(15-29)13-17-9-11-25-21(17)30)27-23(32)28-12-10-20(28)16-7-5-4-6-8-16/h4-8,17-20,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t17-,18+,19-,20+/m0/s1" 
W1U InChIKey         InChI                1.06  RNGRFQJASXSQSF-ZGXWSNOMSA-N                                                                                                                                                                           
W1U SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2)C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O"                                                                                                                            
W1U SMILES           CACTVS               3.385 "CC(C)(C)C[CH](NC(=O)N1CC[CH]1c2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O"                                                                                                                                   
W1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)N2CC[C@@H]2c3ccccc3"                                                                                                                           
W1U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)N2CCC2c3ccccc3"                                                                                                                                               
# 
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 
W1U "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide"                                                         
W1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-~{N}-[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-2-phenyl-azetidine-1-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 
W1U "Create component" 2023-09-21 RCSB 
W1U "Initial release"  2024-09-25 RCSB 
W1U "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            W1U 
_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               C4 
_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      ? 
# 
