data_7XT
# 
_chem_comp.id                                    7XT 
_chem_comp.name                                  "N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H44 N4 O6" 
_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                        532.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7XT 
_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        7RVU 
_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 
7XT C1  C1  C 0 1 Y N N 21.578 -23.483 -19.440 -7.056 4.321  -1.177 C1  7XT 1  
7XT C10 C2  C 0 1 N N N 16.186 -18.470 -18.464 -2.169 -3.140 0.059  C10 7XT 2  
7XT C11 C3  C 0 1 N N S 17.479 -17.784 -17.992 -1.826 -2.092 1.120  C11 7XT 3  
7XT C12 C4  C 0 1 N N N 17.246 -16.551 -17.122 -0.329 -1.934 1.204  C12 7XT 4  
7XT C13 C5  C 0 1 N N N 15.023 -17.487 -18.636 -1.433 -4.444 0.374  C13 7XT 5  
7XT C14 C6  C 0 1 N N S 17.778 -14.175 -16.782 1.775  -1.044 0.359  C14 7XT 6  
7XT C15 C7  C 0 1 N N N 16.465 -13.492 -16.970 2.226  0.129  -0.473 C15 7XT 7  
7XT C16 C8  C 0 1 N N N 15.815 -19.701 -17.639 -3.678 -3.392 0.061  C16 7XT 8  
7XT C17 C9  C 0 1 N N S 14.536 -12.342 -16.078 3.953  1.660  -1.254 C17 7XT 9  
7XT C19 C10 C 0 1 N N N 13.545 -13.084 -15.169 5.200  2.283  -0.624 C19 7XT 10 
7XT C2  C11 C 0 1 Y N N 21.341 -23.952 -18.152 -6.928 3.230  -2.017 C2  7XT 11 
7XT C20 C12 C 0 1 N N S 13.590 -14.585 -15.333 4.842  2.871  0.743  C20 7XT 12 
7XT C21 C13 C 0 1 N N N 12.792 -14.944 -16.585 6.080  3.535  1.388  C21 7XT 13 
7XT C22 C14 C 0 1 N N N 11.789 -15.992 -16.102 6.636  2.386  2.258  C22 7XT 14 
7XT C23 C15 C 0 1 N N N 20.343 -13.408 -15.204 2.708  -1.399 -2.509 C23 7XT 15 
7XT C24 C16 C 0 1 N N N 12.875 -15.232 -14.178 4.465  1.770  1.710  C24 7XT 16 
7XT C27 C17 C 0 1 N N N 14.442 -10.898 -15.633 4.281  1.183  -2.671 C27 7XT 17 
7XT C3  C18 C 0 1 Y N N 21.069 -23.071 -17.112 -6.516 2.012  -1.509 C3  7XT 18 
7XT C30 C19 C 0 1 N N N 18.106 -17.298 -19.290 -2.369 -2.544 2.477  C30 7XT 19 
7XT C34 C20 C 0 1 N N N 18.867 -13.206 -17.245 2.361  -2.334 -0.218 C34 7XT 20 
7XT C35 C21 C 0 1 N N N 20.294 -13.401 -16.720 1.967  -2.458 -1.691 C35 7XT 21 
7XT C36 C22 C 0 1 N N N 20.896 -14.683 -17.257 0.458  -2.250 -1.835 C36 7XT 22 
7XT C37 C23 C 0 1 N N N 21.194 -12.259 -17.191 2.340  -3.851 -2.203 C37 7XT 23 
7XT C4  C24 C 0 1 Y N N 21.036 -21.717 -17.373 -6.233 1.884  -0.162 C4  7XT 24 
7XT C5  C25 C 0 1 Y N N 21.275 -21.255 -18.662 -6.361 2.975  0.677  C5  7XT 25 
7XT C6  C26 C 0 1 Y N N 21.549 -22.123 -19.707 -6.767 4.195  0.169  C6  7XT 26 
7XT C7  C27 C 0 1 N N N 20.726 -20.719 -16.285 -5.785 0.556  0.391  C7  7XT 27 
7XT C9  C28 C 0 1 N N N 19.620 -18.481 -17.067 -3.772 -0.664 0.785  C9  7XT 28 
7XT N10 N1  N 0 1 N N N 18.346 -18.773 -17.360 -2.432 -0.810 0.753  N10 7XT 29 
7XT N13 N2  N 0 1 N N N 17.732 -15.384 -17.589 0.312  -1.121 0.342  N13 7XT 30 
7XT N16 N3  N 0 1 N N N 15.903 -12.844 -15.959 3.515  0.520  -0.445 N16 7XT 31 
7XT N23 N4  N 0 1 N N N 11.963 -16.074 -14.657 5.485  1.523  2.550  N23 7XT 32 
7XT O26 O1  O 0 1 N N N 13.095 -14.992 -12.979 3.398  1.194  1.725  O26 7XT 33 
7XT O28 O2  O 0 1 N N N 13.024 -10.640 -15.593 5.402  0.297  -2.628 O28 7XT 34 
7XT O29 O3  O 0 1 N N N 19.989 -17.346 -16.912 -4.469 -1.555 1.227  O29 7XT 35 
7XT O33 O4  O 0 1 N N N 16.658 -16.621 -16.054 0.297  -2.539 2.048  O33 7XT 36 
7XT O38 O5  O 0 1 N N N 15.946 -13.528 -18.063 1.428  0.721  -1.169 O38 7XT 37 
7XT O8  O6  O 0 1 N N N 20.709 -19.457 -16.960 -4.337 0.468  0.326  O8  7XT 38 
7XT H1  H1  H 0 1 N N N 21.786 -24.182 -20.236 -7.377 5.273  -1.573 H1  7XT 39 
7XT H2  H2  H 0 1 N N N 16.405 -18.846 -19.474 -1.863 -2.778 -0.922 H2  7XT 40 
7XT H3  H3  H 0 1 N N N 14.129 -18.032 -18.973 -1.797 -4.847 1.319  H3  7XT 41 
7XT H4  H4  H 0 1 N N N 14.812 -16.997 -17.674 -1.615 -5.165 -0.423 H4  7XT 42 
7XT H5  H5  H 0 1 N N N 15.293 -16.727 -19.384 -0.364 -4.249 0.449  H5  7XT 43 
7XT H6  H6  H 0 1 N N N 17.929 -14.421 -15.721 2.120  -0.915 1.385  H6  7XT 44 
7XT H7  H7  H 0 1 N N N 16.689 -20.363 -17.554 -4.191 -2.530 -0.363 H7  7XT 45 
7XT H8  H8  H 0 1 N N N 15.494 -19.386 -16.635 -3.899 -4.277 -0.537 H8  7XT 46 
7XT H9  H9  H 0 1 N N N 14.994 -20.240 -18.134 -4.019 -3.551 1.084  H9  7XT 47 
7XT H10 H10 H 0 1 N N N 14.195 -12.423 -17.121 3.157  2.403  -1.296 H10 7XT 48 
7XT H11 H11 H 0 1 N N N 13.781 -12.840 -14.123 5.966  1.518  -0.501 H11 7XT 49 
7XT H12 H12 H 0 1 N N N 12.528 -12.738 -15.405 5.578  3.074  -1.272 H12 7XT 50 
7XT H13 H13 H 0 1 N N N 21.369 -25.014 -17.958 -7.150 3.330  -3.069 H13 7XT 51 
7XT H14 H14 H 0 1 N N N 14.627 -14.945 -15.412 4.028  3.589  0.646  H14 7XT 52 
7XT H15 H15 H 0 1 N N N 13.450 -15.362 -17.361 6.803  3.834  0.628  H15 7XT 53 
7XT H16 H16 H 0 1 N N N 12.272 -14.060 -16.983 5.790  4.386  2.004  H16 7XT 54 
7XT H17 H17 H 0 1 N N N 10.763 -15.681 -16.347 7.395  1.830  1.709  H17 7XT 55 
7XT H18 H18 H 0 1 N N N 19.905 -12.476 -14.818 3.768  -1.421 -2.256 H18 7XT 56 
7XT H19 H19 H 0 1 N N N 19.771 -14.267 -14.823 2.584  -1.607 -3.572 H19 7XT 57 
7XT H20 H20 H 0 1 N N N 21.389 -13.487 -14.871 2.301  -0.414 -2.282 H20 7XT 58 
7XT H21 H21 H 0 1 N N N 14.892 -10.765 -14.638 3.421  0.660  -3.087 H21 7XT 59 
7XT H22 H22 H 0 1 N Y N 14.941 -10.233 -16.353 4.522  2.043  -3.296 H22 7XT 60 
7XT H23 H23 H 0 1 N N N 20.886 -23.441 -16.114 -6.417 1.160  -2.165 H23 7XT 61 
7XT H24 H24 H 0 1 N N N 19.053 -16.783 -19.070 -1.918 -3.498 2.750  H24 7XT 62 
7XT H25 H25 H 0 1 N N N 18.301 -18.158 -19.948 -2.124 -1.797 3.233  H25 7XT 63 
7XT H26 H26 H 0 1 N N N 17.418 -16.602 -19.791 -3.451 -2.658 2.416  H26 7XT 64 
7XT H27 H27 H 0 1 N N N 18.913 -13.271 -18.342 3.447  -2.310 -0.133 H27 7XT 65 
7XT H28 H28 H 0 1 N N N 18.548 -12.195 -16.950 1.972  -3.189 0.335  H28 7XT 66 
7XT H29 H29 H 0 1 N N N 21.918 -14.800 -16.867 0.229  -1.187 -1.755 H29 7XT 67 
7XT H30 H30 H 0 1 N N N 20.282 -15.538 -16.938 0.131  -2.620 -2.807 H30 7XT 68 
7XT H31 H31 H 0 1 N N N 20.926 -14.642 -18.356 -0.061 -2.794 -1.046 H31 7XT 69 
7XT H32 H32 H 0 1 N N N 20.795 -11.302 -16.824 1.812  -4.606 -1.621 H32 7XT 70 
7XT H33 H33 H 0 1 N N N 22.211 -12.408 -16.798 2.060  -3.940 -3.253 H33 7XT 71 
7XT H34 H34 H 0 1 N N N 21.224 -12.246 -18.291 3.415  -4.000 -2.101 H34 7XT 72 
7XT H35 H35 H 0 1 N N N 21.246 -20.193 -18.854 -6.139 2.875  1.730  H35 7XT 73 
7XT H36 H36 H 0 1 N N N 21.735 -21.750 -20.703 -6.867 5.047  0.825  H36 7XT 74 
7XT H37 H37 H 0 1 N N N 19.748 -20.931 -15.829 -6.108 0.467  1.428  H37 7XT 75 
7XT H38 H38 H 0 1 N N N 21.504 -20.735 -15.508 -6.224 -0.249 -0.198 H38 7XT 76 
7XT H39 H39 H 0 1 N N N 17.985 -19.680 -17.143 -1.869 -0.065 0.488  H39 7XT 77 
7XT H40 H40 H 0 1 N N N 18.075 -15.348 -18.528 -0.194 -0.587 -0.289 H40 7XT 78 
7XT H41 H41 H 0 1 N N N 16.416 -12.698 -15.113 4.153  0.046  0.111  H41 7XT 79 
7XT H42 H42 H 0 1 N N N 12.872 -9.743  -15.319 5.666  -0.044 -3.493 H42 7XT 80 
7XT H43 H43 H 0 1 N N N 11.998 -16.966 -16.569 7.054  2.783  3.184  H43 7XT 81 
7XT H44 H44 H 0 1 N N N 11.445 -16.705 -14.079 5.463  0.860  3.257  H44 7XT 82 
# 
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 
7XT C6  C1  DOUB Y N 1  
7XT C6  C5  SING Y N 2  
7XT C1  C2  SING Y N 3  
7XT C30 C11 SING N N 4  
7XT C5  C4  DOUB Y N 5  
7XT C13 C10 SING N N 6  
7XT C10 C11 SING N N 7  
7XT C10 C16 SING N N 8  
7XT C2  C3  DOUB Y N 9  
7XT O38 C15 DOUB N N 10 
7XT C11 N10 SING N N 11 
7XT C11 C12 SING N N 12 
7XT N13 C12 SING N N 13 
7XT N13 C14 SING N N 14 
7XT C4  C3  SING Y N 15 
7XT C4  C7  SING N N 16 
7XT N10 C9  SING N N 17 
7XT C36 C35 SING N N 18 
7XT C34 C14 SING N N 19 
7XT C34 C35 SING N N 20 
7XT C37 C35 SING N N 21 
7XT C12 O33 DOUB N N 22 
7XT C9  O8  SING N N 23 
7XT C9  O29 DOUB N N 24 
7XT C15 C14 SING N N 25 
7XT C15 N16 SING N N 26 
7XT O8  C7  SING N N 27 
7XT C35 C23 SING N N 28 
7XT C21 C22 SING N N 29 
7XT C21 C20 SING N N 30 
7XT C22 N23 SING N N 31 
7XT C17 N16 SING N N 32 
7XT C17 C27 SING N N 33 
7XT C17 C19 SING N N 34 
7XT C27 O28 SING N N 35 
7XT C20 C19 SING N N 36 
7XT C20 C24 SING N N 37 
7XT N23 C24 SING N N 38 
7XT C24 O26 DOUB N N 39 
7XT C1  H1  SING N N 40 
7XT C10 H2  SING N N 41 
7XT C13 H3  SING N N 42 
7XT C13 H4  SING N N 43 
7XT C13 H5  SING N N 44 
7XT C14 H6  SING N N 45 
7XT C16 H7  SING N N 46 
7XT C16 H8  SING N N 47 
7XT C16 H9  SING N N 48 
7XT C17 H10 SING N N 49 
7XT C19 H11 SING N N 50 
7XT C19 H12 SING N N 51 
7XT C2  H13 SING N N 52 
7XT C20 H14 SING N N 53 
7XT C21 H15 SING N N 54 
7XT C21 H16 SING N N 55 
7XT C22 H17 SING N N 56 
7XT C23 H18 SING N N 57 
7XT C23 H19 SING N N 58 
7XT C23 H20 SING N N 59 
7XT C27 H21 SING N N 60 
7XT C27 H22 SING N N 61 
7XT C3  H23 SING N N 62 
7XT C30 H24 SING N N 63 
7XT C30 H25 SING N N 64 
7XT C30 H26 SING N N 65 
7XT C34 H27 SING N N 66 
7XT C34 H28 SING N N 67 
7XT C36 H29 SING N N 68 
7XT C36 H30 SING N N 69 
7XT C36 H31 SING N N 70 
7XT C37 H32 SING N N 71 
7XT C37 H33 SING N N 72 
7XT C37 H34 SING N N 73 
7XT C5  H35 SING N N 74 
7XT C6  H36 SING N N 75 
7XT C7  H37 SING N N 76 
7XT C7  H38 SING N N 77 
7XT N10 H39 SING N N 78 
7XT N13 H40 SING N N 79 
7XT N16 H41 SING N N 80 
7XT O28 H42 SING N N 81 
7XT C22 H43 SING N N 82 
7XT N23 H44 SING N N 83 
# 
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 
7XT SMILES           ACDLabs              12.01 "CC(C)C(C)(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO"                                                                                                                                                               
7XT InChI            InChI                1.03  "InChI=1S/C28H44N4O6/c1-18(2)28(6,32-26(37)38-17-19-10-8-7-9-11-19)25(36)31-22(15-27(3,4)5)24(35)30-21(16-33)14-20-12-13-29-23(20)34/h7-11,18,20-22,33H,12-17H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t20-,21-,22-,28-/m0/s1" 
7XT InChIKey         InChI                1.03  OSUADHICZNMIND-STFWXSJUSA-N                                                                                                                                                                                                        
7XT SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O"                                                                                                                                              
7XT SMILES           CACTVS               3.385 "CC(C)[C](C)(NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O"                                                                                                                                                    
7XT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@](C)(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2"                                                                                                                                            
7XT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C)(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2"                                                                                                                                                               
# 
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 
7XT "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide"                                                                                                
7XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-1-[[(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]amino]-2,3-dimethyl-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 
7XT "Create component" 2021-08-23 RCSB 
7XT "Initial release"  2022-07-20 RCSB 
# 
