data_7YW
# 
_chem_comp.id                                    7YW 
_chem_comp.name                                  "O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-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                               "C29 H45 Cl N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-23 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        597.143 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7YW 
_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        7RVZ 
_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 
7YW C1  C1  C  0 1 Y N N -5.913  -22.513 -21.745 8.956  -1.514 -1.680 C1  7YW 1  
7YW C10 C2  C  0 1 N N N -10.663 -21.107 -20.735 0.067  4.335  1.727  C10 7YW 2  
7YW C11 C3  C  0 1 N N S -9.235  -17.177 -18.626 1.105  0.149  1.386  C11 7YW 3  
7YW C12 C4  C  0 1 N N N -9.511  -15.864 -17.961 -0.074 -0.379 0.610  C12 7YW 4  
7YW C13 C5  C  0 1 N N N -12.368 -20.165 -19.176 -1.627 2.776  0.756  C13 7YW 5  
7YW C14 C6  C  0 1 N N S -9.155  -13.460 -17.908 -2.389 -1.131 0.495  C14 7YW 6  
7YW C15 C7  C  0 1 N N N -10.593 -13.014 -17.949 -3.691 -0.605 1.044  C15 7YW 7  
7YW C16 C8  C  0 1 N N N -10.095 -20.764 -18.335 -0.228 4.195  -0.751 C16 7YW 8  
7YW C17 C9  C  0 1 N N S -12.486 -12.014 -16.772 -6.043 -0.029 0.776  C17 7YW 9  
7YW C18 C10 C  0 1 N N N -11.615 -16.870 -19.446 2.077  2.162  2.501  C18 7YW 10 
7YW C19 C11 C  0 1 N N N -13.345 -12.819 -15.785 -6.924 0.361  -0.412 C19 7YW 11 
7YW C2  C12 C  0 1 Y N N -6.721  -22.798 -20.646 8.732  -0.249 -1.165 C2  7YW 12 
7YW C20 C13 C  0 1 N N S -13.505 -14.276 -16.224 -6.229 1.453  -1.227 C20 7YW 13 
7YW C21 C14 C  0 1 N N N -14.300 -14.372 -17.522 -7.115 1.887  -2.418 C21 7YW 14 
7YW C22 C15 C  0 1 N N N -15.232 -15.569 -17.347 -6.578 0.987  -3.553 C22 7YW 15 
7YW C23 C16 C  0 1 N N N -5.880  -11.915 -19.340 -3.543 -4.789 0.216  C23 7YW 16 
7YW C24 C17 C  0 1 N N N -14.325 -15.101 -15.267 -4.974 0.913  -1.875 C24 7YW 17 
7YW C27 C18 C  0 1 N N N -12.472 -10.522 -16.424 -6.790 -1.030 1.659  C27 7YW 18 
7YW C3  C19 C  0 1 Y N N -6.593  -22.080 -19.457 7.712  -0.045 -0.253 C3  7YW 19 
7YW C30 C20 C  0 1 N N R -10.579 -17.863 -18.906 0.881  1.627  1.712  C30 7YW 20 
7YW C34 C21 C  0 1 N N N -8.273  -12.452 -18.659 -2.337 -2.650 0.674  C34 7YW 21 
7YW C35 C22 C  0 1 N N N -6.789  -12.798 -18.484 -3.484 -3.295 -0.107 C35 7YW 22 
7YW C37 C23 C  0 1 N N N -6.376  -12.750 -17.007 -3.250 -3.106 -1.607 C37 7YW 23 
7YW C4  C24 C  0 1 Y N N -5.663  -21.055 -19.360 6.917  -1.104 0.143  C4  7YW 24 
7YW C5  C25 C  0 1 Y N N -4.856  -20.781 -20.467 7.141  -2.367 -0.372 C5  7YW 25 
7YW C6  C26 C  0 1 Y N N -4.970  -21.497 -21.660 8.160  -2.572 -1.283 C6  7YW 26 
7YW C7  C27 C  0 1 N N N -5.501  -20.276 -18.062 5.806  -0.881 1.137  C7  7YW 27 
7YW C8  C28 C  0 1 N N N -10.881 -20.208 -19.519 -0.244 3.400  0.556  C8  7YW 28 
7YW C9  C29 C  0 1 N N N -7.170  -18.457 -18.101 3.489  -0.313 1.177  C9  7YW 29 
7YW N10 N1  N  0 1 N N N -8.382  -17.990 -17.763 2.322  0.005  0.582  N10 7YW 30 
7YW N13 N2  N  0 1 N N N -8.997  -14.769 -18.519 -1.271 -0.516 1.214  N13 7YW 31 
7YW N16 N3  N  0 1 N N N -11.110 -12.509 -16.825 -4.805 -0.639 0.286  N16 7YW 32 
7YW N23 N4  N  0 1 N N N -15.237 -15.828 -15.916 -5.196 0.666  -3.178 N23 7YW 33 
7YW O26 O1  O  0 1 N N N -14.135 -15.106 -14.064 -3.921 0.729  -1.303 O26 7YW 34 
7YW O28 O2  O  0 1 N N N -13.781 -9.973  -16.669 -7.206 -2.145 0.868  O28 7YW 35 
7YW O29 O3  O  0 1 N N N -6.392  -17.911 -18.876 3.552  -0.391 2.388  O29 7YW 36 
7YW O32 O4  O  0 1 N N N -10.403 -18.902 -19.871 0.741  2.367  0.497  O32 7YW 37 
7YW O33 O5  O  0 1 N N N -10.190 -15.838 -16.950 0.054  -0.682 -0.557 O33 7YW 38 
7YW O38 O6  O  0 1 N N N -11.235 -13.120 -18.990 -3.735 -0.152 2.168  O38 7YW 39 
7YW O8  O7  O  0 1 N N N -6.713  -19.720 -17.535 4.584  -0.544 0.429  O8  7YW 40 
7YW CL1 CL1 CL 0 0 N N N -7.946  -24.116 -20.761 9.732  1.080  -1.662 CL1 7YW 41 
7YW H1  H1  H  0 1 N N N -6.020  -23.079 -22.658 9.749  -1.673 -2.395 H1  7YW 42 
7YW H2  H2  H  0 1 N N N -11.017 -22.123 -20.508 -0.049 3.793  2.665  H2  7YW 43 
7YW H3  H3  H  0 1 N N N -11.224 -20.706 -21.592 1.091  4.697  1.640  H3  7YW 44 
7YW H4  H4  H  0 1 N N N -9.591  -21.139 -20.980 -0.620 5.181  1.708  H4  7YW 45 
7YW H5  H5  H  0 1 N N N -8.726  -16.996 -19.584 1.213  -0.415 2.312  H5  7YW 46 
7YW H6  H6  H  0 1 N N N -12.524 -19.518 -18.301 -2.388 3.553  0.698  H6  7YW 47 
7YW H7  H7  H  0 1 N N N -12.930 -19.765 -20.033 -1.806 2.032  -0.021 H7  7YW 48 
7YW H8  H8  H  0 1 N N N -12.721 -21.182 -18.948 -1.671 2.296  1.734  H8  7YW 49 
7YW H9  H9  H  0 1 N N N -8.824  -13.500 -16.860 -2.317 -0.887 -0.565 H9  7YW 50 
7YW H10 H10 H  0 1 N N N -10.249 -20.120 -17.457 0.757  4.640  -0.893 H10 7YW 51 
7YW H11 H11 H  0 1 N N N -10.445 -21.782 -18.108 -0.450 3.529  -1.584 H11 7YW 52 
7YW H12 H12 H  0 1 N N N -9.024  -20.791 -18.586 -0.980 4.984  -0.706 H12 7YW 53 
7YW H13 H13 H  0 1 N N N -12.936 -12.121 -17.770 -5.804 0.861  1.358  H13 7YW 54 
7YW H14 H14 H  0 1 N N N -11.764 -16.061 -18.715 2.963  2.157  1.865  H14 7YW 55 
7YW H15 H15 H  0 1 N N N -11.256 -16.445 -20.395 1.871  3.181  2.827  H15 7YW 56 
7YW H16 H16 H  0 1 N N N -12.569 -17.391 -19.616 2.251  1.530  3.371  H16 7YW 57 
7YW H17 H17 H  0 1 N N N -12.865 -12.796 -14.795 -7.090 -0.513 -1.043 H17 7YW 58 
7YW H18 H18 H  0 1 N N N -14.341 -12.356 -15.720 -7.882 0.733  -0.048 H18 7YW 59 
7YW H19 H19 H  0 1 N N N -12.514 -14.733 -16.361 -5.994 2.308  -0.593 H19 7YW 60 
7YW H20 H20 H  0 1 N N N -13.624 -14.533 -18.375 -8.166 1.678  -2.219 H20 7YW 61 
7YW H21 H21 H  0 1 N N N -14.882 -13.453 -17.684 -6.966 2.941  -2.652 H21 7YW 62 
7YW H22 H22 H  0 1 N N N -16.245 -15.327 -17.701 -7.171 0.076  -3.625 H22 7YW 63 
7YW H23 H23 H  0 1 N N N -14.850 -16.441 -17.898 -6.596 1.525  -4.501 H23 7YW 64 
7YW H24 H24 H  0 1 N N N -4.831  -12.203 -19.178 -3.709 -4.924 1.285  H24 7YW 65 
7YW H25 H25 H  0 1 N N N -6.136  -12.045 -20.402 -4.360 -5.249 -0.340 H25 7YW 66 
7YW H26 H26 H  0 1 N N N -6.019  -10.861 -19.056 -2.601 -5.260 -0.067 H26 7YW 67 
7YW H27 H27 H  0 1 N N N -12.210 -10.393 -15.363 -6.131 -1.375 2.455  H27 7YW 68 
7YW H28 H28 H  0 1 N Y N -11.731 -10.004 -17.051 -7.665 -0.548 2.095  H28 7YW 69 
7YW H29 H29 H  0 1 N N N -7.219  -22.322 -18.611 7.538  0.942  0.150  H29 7YW 70 
7YW H30 H30 H  0 1 N N N -10.958 -18.286 -17.964 -0.025 1.734  2.309  H30 7YW 71 
7YW H31 H31 H  0 1 N N N -8.458  -11.443 -18.262 -1.385 -3.027 0.299  H31 7YW 72 
7YW H32 H32 H  0 1 N N N -8.526  -12.477 -19.729 -2.434 -2.894 1.731  H32 7YW 73 
7YW H33 H33 H  0 1 N N N -6.654  -13.835 -18.826 -4.425 -2.825 0.176  H33 7YW 74 
7YW H34 H34 H  0 1 N N N -7.046  -13.393 -16.417 -4.011 -3.651 -2.165 H34 7YW 75 
7YW H35 H35 H  0 1 N N N -5.341  -13.107 -16.904 -3.307 -2.046 -1.853 H35 7YW 76 
7YW H36 H36 H  0 1 N N N -6.445  -11.715 -16.641 -2.263 -3.487 -1.872 H36 7YW 77 
7YW H37 H37 H  0 1 N N N -4.122  -19.992 -20.398 6.519  -3.194 -0.062 H37 7YW 78 
7YW H38 H38 H  0 1 N N N -4.336  -21.265 -22.503 8.335  -3.559 -1.685 H38 7YW 79 
7YW H39 H39 H  0 1 N N N -5.080  -20.955 -17.306 5.650  -1.791 1.717  H39 7YW 80 
7YW H40 H40 H  0 1 N N N -4.798  -19.450 -18.245 6.076  -0.064 1.806  H40 7YW 81 
7YW H41 H41 H  0 1 N N N -8.727  -18.216 -16.852 2.287  0.139  -0.378 H41 7YW 82 
7YW H42 H42 H  0 1 N N N -8.491  -14.850 -19.378 -1.393 -0.206 2.126  H42 7YW 83 
7YW H43 H43 H  0 1 N N N -10.544 -12.468 -16.002 -4.786 -1.068 -0.584 H43 7YW 84 
7YW H44 H44 H  0 1 N N N -15.853 -16.477 -15.469 -4.529 0.320  -3.791 H44 7YW 85 
7YW H45 H45 H  0 1 N N N -13.782 -9.047  -16.456 -7.687 -2.822 1.364  H45 7YW 86 
# 
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 
7YW C1  C6  DOUB Y N 1  
7YW C1  C2  SING Y N 2  
7YW C6  C5  SING Y N 3  
7YW CL1 C2  SING N N 4  
7YW C10 C8  SING N N 5  
7YW C2  C3  DOUB Y N 6  
7YW C5  C4  DOUB Y N 7  
7YW O32 C8  SING N N 8  
7YW O32 C30 SING N N 9  
7YW C8  C13 SING N N 10 
7YW C8  C16 SING N N 11 
7YW C3  C4  SING Y N 12 
7YW C18 C30 SING N N 13 
7YW C4  C7  SING N N 14 
7YW C23 C35 SING N N 15 
7YW O38 C15 DOUB N N 16 
7YW C30 C11 SING N N 17 
7YW O29 C9  DOUB N N 18 
7YW C34 C35 SING N N 19 
7YW C34 C14 SING N N 20 
7YW C11 C12 SING N N 21 
7YW C11 N10 SING N N 22 
7YW N13 C12 SING N N 23 
7YW N13 C14 SING N N 24 
7YW C35 C37 SING N N 25 
7YW C9  N10 SING N N 26 
7YW C9  O8  SING N N 27 
7YW C7  O8  SING N N 28 
7YW C12 O33 DOUB N N 29 
7YW C15 C14 SING N N 30 
7YW C15 N16 SING N N 31 
7YW C21 C22 SING N N 32 
7YW C21 C20 SING N N 33 
7YW C22 N23 SING N N 34 
7YW N16 C17 SING N N 35 
7YW C17 C27 SING N N 36 
7YW C17 C19 SING N N 37 
7YW O28 C27 SING N N 38 
7YW C20 C19 SING N N 39 
7YW C20 C24 SING N N 40 
7YW N23 C24 SING N N 41 
7YW C24 O26 DOUB N N 42 
7YW C1  H1  SING N N 43 
7YW C10 H2  SING N N 44 
7YW C10 H3  SING N N 45 
7YW C10 H4  SING N N 46 
7YW C11 H5  SING N N 47 
7YW C13 H6  SING N N 48 
7YW C13 H7  SING N N 49 
7YW C13 H8  SING N N 50 
7YW C14 H9  SING N N 51 
7YW C16 H10 SING N N 52 
7YW C16 H11 SING N N 53 
7YW C16 H12 SING N N 54 
7YW C17 H13 SING N N 55 
7YW C18 H14 SING N N 56 
7YW C18 H15 SING N N 57 
7YW C18 H16 SING N N 58 
7YW C19 H17 SING N N 59 
7YW C19 H18 SING N N 60 
7YW C20 H19 SING N N 61 
7YW C21 H20 SING N N 62 
7YW C21 H21 SING N N 63 
7YW C22 H22 SING N N 64 
7YW C22 H23 SING N N 65 
7YW C23 H24 SING N N 66 
7YW C23 H25 SING N N 67 
7YW C23 H26 SING N N 68 
7YW C27 H27 SING N N 69 
7YW C27 H28 SING N N 70 
7YW C3  H29 SING N N 71 
7YW C30 H30 SING N N 72 
7YW C34 H31 SING N N 73 
7YW C34 H32 SING N N 74 
7YW C35 H33 SING N N 75 
7YW C37 H34 SING N N 76 
7YW C37 H35 SING N N 77 
7YW C37 H36 SING N N 78 
7YW C5  H37 SING N N 79 
7YW C6  H38 SING N N 80 
7YW C7  H39 SING N N 81 
7YW C7  H40 SING N N 82 
7YW N10 H41 SING N N 83 
7YW N13 H42 SING N N 84 
7YW N16 H43 SING N N 85 
7YW N23 H44 SING N N 86 
7YW O28 H45 SING N N 87 
# 
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 
7YW SMILES           ACDLabs              12.01 "CC(C)(C)OC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO"                                                                                                                                                                                      
7YW InChI            InChI                1.03  "InChI=1S/C29H45ClN4O7/c1-17(2)12-23(26(37)32-22(15-35)14-20-10-11-31-25(20)36)33-27(38)24(18(3)41-29(4,5)6)34-28(39)40-16-19-8-7-9-21(30)13-19/h7-9,13,17-18,20,22-24,35H,10-12,14-16H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t18-,20+,22+,23+,24+/m1/s1" 
7YW InChIKey         InChI                1.03  NCUGWYVGOAXURU-PQSFEVJCSA-N                                                                                                                                                                                                                                     
7YW SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"                                                                                                                                                               
7YW SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1cccc(Cl)c1)[CH](C)OC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O"                                                                                                                                                                       
7YW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)Cl)OC(C)(C)C"                                                                                                                                                              
7YW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2cccc(c2)Cl"                                                                                                                                                                                      
# 
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 
7YW "SYSTEMATIC NAME" ACDLabs              12.01 "O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide"                                                                                                                 
7YW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-chlorophenyl)methyl ~{N}-[(2~{S},3~{R})-1-[[(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]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-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 
7YW "Create component" 2021-08-23 RCSB 
7YW "Initial release"  2022-07-20 RCSB 
# 
