data_ZU5 # _chem_comp.id ZU5 _chem_comp.name "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)-4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H52 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TG-0205486 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-10 _chem_comp.pdbx_modified_date 2021-03-01 _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 628.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZU5 _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 2ZU5 _chem_comp.pdbx_subcomponent_list "PHQ ZU0 LEU 2UA" _chem_comp.pdbx_processing_site PDBJ # # 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 ZU5 C72 C72 C 0 1 N N N 18.637 3.620 20.061 4.886 -0.053 -0.916 C1 PHQ 1 ZU5 O74 O74 O 0 1 N N N 19.840 3.383 20.303 4.753 -0.144 -2.120 O1 PHQ 2 ZU5 O76 O76 O 0 1 N N N 18.534 4.460 18.972 6.039 0.410 -0.399 O2 PHQ 3 ZU5 C78 C78 C 0 1 N N N 19.501 5.081 18.109 7.081 0.782 -1.340 C2 PHQ 4 ZU5 C80 C80 C 0 1 Y N N 20.238 6.195 18.810 8.288 1.274 -0.584 C3 PHQ 5 ZU5 C82 C82 C 0 1 Y N N 21.491 6.022 19.315 9.274 0.383 -0.200 C4 PHQ 6 ZU5 C83 C83 C 0 1 Y N N 22.261 7.077 20.013 10.381 0.834 0.493 C5 PHQ 7 ZU5 C84 C84 C 0 1 Y N N 21.625 8.412 20.173 10.504 2.176 0.802 C6 PHQ 8 ZU5 C85 C85 C 0 1 Y N N 20.272 8.595 19.627 9.519 3.067 0.418 C7 PHQ 9 ZU5 C86 C86 C 0 1 Y N N 19.582 7.482 18.947 8.413 2.616 -0.279 C8 PHQ 10 ZU5 N70 N70 N 0 1 N N N 17.668 3.037 20.877 3.878 -0.416 -0.097 N ZU0 11 ZU5 C54 C54 C 0 1 N N S 17.884 2.169 21.997 2.587 -0.820 -0.659 CA ZU0 12 ZU5 C50 C50 C 0 1 N N N 16.966 1.104 21.778 1.473 -0.253 0.182 C ZU0 13 ZU5 O52 O52 O 0 1 N N N 15.779 0.927 21.722 1.704 0.152 1.302 O ZU0 14 ZU5 C56 C56 C 0 1 N N R 17.536 2.970 23.249 2.491 -2.347 -0.670 CB ZU0 15 ZU5 O60 O60 O 0 1 N N N 18.270 4.148 23.771 2.603 -2.841 0.667 O3 ZU0 16 ZU5 C58 C58 C 0 1 N N N 17.773 2.121 24.550 3.623 -2.924 -1.523 C4 ZU0 17 ZU5 C62 C62 C 0 1 N N N 17.812 5.542 24.075 1.731 -3.934 0.958 C5 ZU0 18 ZU5 C64 C64 C 0 1 N N N 16.411 5.446 24.676 1.954 -5.051 -0.064 C6 ZU0 19 ZU5 C66 C66 C 0 1 N N N 17.708 6.334 22.674 2.027 -4.463 2.363 C7 ZU0 20 ZU5 C68 C68 C 0 1 N N N 19.008 6.332 24.571 0.278 -3.460 0.887 C8 ZU0 21 ZU5 N48 N48 N 0 1 N N N 17.821 0.089 21.629 0.220 -0.194 -0.310 N LEU 22 ZU5 C38 C38 C 0 1 N N S 17.313 -1.266 21.400 -0.840 0.461 0.460 CA LEU 23 ZU5 C34 C34 C 0 1 N N N 16.650 -1.865 22.636 -2.177 -0.105 0.058 C LEU 24 ZU5 O36 O36 O 0 1 N N N 17.212 -1.727 23.713 -2.239 -0.971 -0.790 O LEU 25 ZU5 C40 C40 C 0 1 N N N 18.439 -2.100 20.734 -0.818 1.965 0.181 CB LEU 26 ZU5 C42 C42 C 0 1 N N N 19.091 -2.120 19.366 0.491 2.561 0.704 CG LEU 27 ZU5 C44 C44 C 0 1 N N N 18.056 -2.277 18.243 0.569 4.039 0.315 CD1 LEU 28 ZU5 C46 C46 C 0 1 N N N 20.142 -3.248 19.310 0.537 2.432 2.228 CD2 LEU 29 ZU5 C1 C1 C 0 1 N N N 16.153 -7.301 24.960 -6.351 4.593 -0.741 C1 2UA 30 ZU5 C2 C2 C 0 1 N N N 17.266 -7.713 23.962 -7.658 5.374 -0.892 C2 2UA 31 ZU5 C4 C4 C 0 1 N N N 17.565 -6.650 25.011 -6.603 5.835 0.116 C3 2UA 32 ZU5 C7 C7 C 0 1 N N N 15.094 -6.230 24.604 -6.417 3.251 -0.058 C4 2UA 33 ZU5 C9 C9 C 0 1 N N N 15.392 -5.053 23.693 -5.374 2.204 -0.351 C5 2UA 34 ZU5 C11 C11 C 0 1 N N N 14.379 -4.219 23.489 -5.671 0.946 0.467 C6 2UA 35 ZU5 C13 C13 C 0 1 N N R 14.537 -2.804 23.638 -4.611 -0.117 0.170 C7 2UA 36 ZU5 C15 C15 C 0 1 N N N 13.496 -1.705 23.870 -4.976 -1.417 0.891 C8 2UA 37 ZU5 C17 C17 C 0 1 N N S 13.553 -0.210 24.300 -6.270 -1.981 0.300 C9 2UA 38 ZU5 C19 C19 C 0 1 N N N 14.039 -0.150 25.754 -6.722 -3.234 1.086 C10 2UA 39 ZU5 C21 C21 C 0 1 N N N 13.476 1.170 26.287 -7.299 -4.121 -0.039 C11 2UA 40 ZU5 N23 N23 N 0 1 N N N 12.251 1.291 25.553 -6.615 -3.691 -1.265 N1 2UA 41 ZU5 C25 C25 C 0 1 N N N 12.285 0.502 24.409 -6.033 -2.490 -1.104 C12 2UA 42 ZU5 O28 O28 O 0 1 N N N 11.353 0.418 23.580 -5.410 -1.900 -1.961 O1 2UA 43 ZU5 O30 O30 O 0 1 N N N 13.968 -6.374 25.097 -7.306 3.016 0.725 O2 2UA 44 ZU5 N32 N32 N 0 1 N N N 15.375 -2.553 22.598 -3.305 0.350 0.639 N 2UA 45 ZU5 H78 H78 H 0 1 N N N 20.229 4.321 17.790 7.356 -0.086 -1.939 H21 PHQ 46 ZU5 H78A H78A H 0 0 N N N 18.979 5.497 17.235 6.714 1.573 -1.993 H22 PHQ 47 ZU5 H82 H82 H 0 1 N N N 21.953 5.053 19.199 9.178 -0.665 -0.442 H41 PHQ 48 ZU5 H83 H83 H 0 1 N N N 23.253 6.883 20.394 11.151 0.139 0.793 H51 PHQ 49 ZU5 H84 H84 H 0 1 N N N 22.139 9.219 20.673 11.369 2.528 1.345 H61 PHQ 50 ZU5 H85 H85 H 0 1 N N N 19.780 9.551 19.724 9.614 4.115 0.660 H71 PHQ 51 ZU5 H86 H86 H 0 1 N N N 18.588 7.625 18.551 7.646 3.312 -0.582 H81 PHQ 52 ZU5 HN70 HN70 H 0 0 N N N 16.716 3.248 20.656 4.008 -0.409 0.864 H ZU0 53 ZU5 H54 H54 H 0 1 N N N 18.909 1.787 22.112 2.501 -0.444 -1.679 HA ZU0 54 ZU5 H56 H56 H 0 1 N N N 16.558 3.273 22.846 1.531 -2.648 -1.088 H3 ZU0 55 ZU5 H58 H58 H 0 1 N N N 17.514 2.723 25.434 4.580 -2.720 -1.043 H4 ZU0 56 ZU5 H58A H58A H 0 0 N N N 17.140 1.222 24.521 3.489 -4.001 -1.624 H5 ZU0 57 ZU5 H58B H58B H 0 0 N N N 18.831 1.824 24.606 3.605 -2.461 -2.510 H6 ZU0 58 ZU5 H64 H64 H 0 1 N N N 16.043 6.455 24.912 2.996 -5.369 -0.033 H7 ZU0 59 ZU5 H64A H64A H 0 0 N N N 15.734 4.969 23.952 1.308 -5.896 0.174 H8 ZU0 60 ZU5 H64B H64B H 0 0 N N N 16.447 4.845 25.596 1.717 -4.682 -1.062 H9 ZU0 61 ZU5 H66 H66 H 0 1 N N N 17.373 7.365 22.859 1.868 -3.667 3.091 H10 ZU0 62 ZU5 H66A H66A H 0 0 N N N 18.695 6.351 22.188 1.361 -5.297 2.585 H11 ZU0 63 ZU5 H66B H66B H 0 0 N N N 16.985 5.826 22.019 3.062 -4.800 2.414 H12 ZU0 64 ZU5 H68 H68 H 0 1 N N N 18.698 7.362 24.802 0.027 -3.211 -0.144 H13 ZU0 65 ZU5 H68A H68A H 0 0 N N N 19.409 5.858 25.479 -0.381 -4.254 1.239 H14 ZU0 66 ZU5 H68B H68B H 0 0 N N N 19.785 6.349 23.792 0.152 -2.579 1.515 H15 ZU0 67 ZU5 HN48 HN48 H 0 0 N N N 18.806 0.254 21.674 0.019 -0.586 -1.174 H LEU 68 ZU5 H38 H38 H 0 1 N N N 16.472 -1.259 20.691 -0.677 0.286 1.524 HA LEU 69 ZU5 H40 H40 H 0 1 N N N 19.296 -1.879 21.387 -0.892 2.136 -0.893 HB2 LEU 70 ZU5 H40A H40A H 0 0 N N N 18.032 -3.120 20.802 -1.660 2.440 0.684 HB3 LEU 71 ZU5 H42 H42 H 0 1 N N N 19.590 -1.153 19.207 1.334 2.026 0.268 HG LEU 72 ZU5 H44 H44 H 0 1 N N N 18.569 -2.287 17.270 -0.275 4.575 0.752 HD11 LEU 73 ZU5 H44A H44A H 0 0 N N N 17.509 -3.222 18.378 1.501 4.464 0.688 HD12 LEU 74 ZU5 H44B H44B H 0 0 N N N 17.349 -1.435 18.276 0.535 4.132 -0.770 HD13 LEU 75 ZU5 H46 H46 H 0 1 N N N 20.614 -3.261 18.317 0.482 1.379 2.505 HD21 LEU 76 ZU5 H46A H46A H 0 0 N N N 20.909 -3.072 20.078 1.469 2.857 2.600 HD22 LEU 77 ZU5 H46B H46B H 0 0 N N N 19.652 -4.215 19.496 -0.306 2.967 2.664 HD23 LEU 78 ZU5 H1 H1 H 0 1 N N N 15.471 -7.913 25.569 -5.620 4.676 -1.545 H1 2UA 79 ZU5 H2 H2 H 0 1 N N N 17.737 -8.691 23.782 -7.786 5.971 -1.795 H2 2UA 80 ZU5 H2A H2A H 0 1 N N N 17.295 -7.660 22.864 -8.566 4.918 -0.497 H3 2UA 81 ZU5 H4 H4 H 0 1 N N N 17.874 -5.600 24.899 -6.816 5.682 1.173 H4 2UA 82 ZU5 H4A H4A H 0 1 N N N 18.315 -6.629 25.815 -6.037 6.735 -0.125 H5 2UA 83 ZU5 H9 H9 H 0 1 N N N 16.208 -4.477 24.153 -5.393 1.960 -1.413 H6 2UA 84 ZU5 H11 H11 H 0 1 N N N 14.071 -4.375 22.445 -5.652 1.190 1.529 H7 2UA 85 ZU5 H13 H13 H 0 1 N N N 14.794 -2.677 24.700 -4.569 -0.297 -0.904 H8 2UA 86 ZU5 H15 H15 H 0 1 N N N 13.021 -1.635 22.880 -4.172 -2.141 0.763 H9 2UA 87 ZU5 H15A H15A H 0 0 N N N 12.882 -2.144 24.670 -5.119 -1.216 1.952 H10 2UA 88 ZU5 H17 H17 H 0 1 N N N 14.173 0.246 23.514 -7.054 -1.223 0.306 H11 2UA 89 ZU5 H19 H19 H 0 1 N N N 13.665 -1.006 26.335 -5.874 -3.718 1.570 H12 2UA 90 ZU5 H19A H19A H 0 0 N N N 15.138 -0.165 25.808 -7.492 -2.980 1.815 H13 2UA 91 ZU5 H21 H21 H 0 1 N N N 13.305 1.137 27.373 -7.087 -5.171 0.163 H14 2UA 92 ZU5 H21A H21A H 0 0 N N N 14.155 2.014 26.098 -8.373 -3.963 -0.132 H15 2UA 93 ZU5 HN23 HN23 H 0 0 N N N 11.478 1.864 25.826 -6.587 -4.208 -2.085 H16 2UA 94 ZU5 HN32 HN32 H 0 0 N N N 15.077 -2.881 21.702 -3.251 0.988 1.368 H17 2UA 95 ZU5 H9A H9A H 0 1 N N N 15.690 -5.458 22.715 -4.389 2.588 -0.083 H18 2UA 96 ZU5 H11A H11A H 0 0 N N N 13.604 -4.510 24.214 -6.655 0.562 0.200 H19 2UA 97 # # 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 ZU5 C1 C2 SING N N 1 ZU5 C1 C4 SING N N 2 ZU5 C1 C7 SING N N 3 ZU5 C2 C4 SING N N 4 ZU5 C7 C9 SING N N 5 ZU5 C7 O30 DOUB N N 6 ZU5 C9 C11 SING N N 7 ZU5 C11 C13 SING N N 8 ZU5 C13 C15 SING N N 9 ZU5 C13 N32 SING N N 10 ZU5 C15 C17 SING N N 11 ZU5 C17 C19 SING N N 12 ZU5 C17 C25 SING N N 13 ZU5 C19 C21 SING N N 14 ZU5 C21 N23 SING N N 15 ZU5 N23 C25 SING N N 16 ZU5 C25 O28 DOUB N N 17 ZU5 N32 C34 SING N N 18 ZU5 C34 O36 DOUB N N 19 ZU5 C34 C38 SING N N 20 ZU5 C38 C40 SING N N 21 ZU5 C38 N48 SING N N 22 ZU5 C40 C42 SING N N 23 ZU5 C42 C44 SING N N 24 ZU5 C42 C46 SING N N 25 ZU5 N48 C50 SING N N 26 ZU5 C50 O52 DOUB N N 27 ZU5 C50 C54 SING N N 28 ZU5 C54 C56 SING N N 29 ZU5 C54 N70 SING N N 30 ZU5 C56 C58 SING N N 31 ZU5 C56 O60 SING N N 32 ZU5 O60 C62 SING N N 33 ZU5 C62 C64 SING N N 34 ZU5 C62 C66 SING N N 35 ZU5 C62 C68 SING N N 36 ZU5 N70 C72 SING N N 37 ZU5 C72 O74 DOUB N N 38 ZU5 C72 O76 SING N N 39 ZU5 O76 C78 SING N N 40 ZU5 C78 C80 SING N N 41 ZU5 C80 C82 DOUB Y N 42 ZU5 C80 C86 SING Y N 43 ZU5 C82 C83 SING Y N 44 ZU5 C83 C84 DOUB Y N 45 ZU5 C84 C85 SING Y N 46 ZU5 C85 C86 DOUB Y N 47 ZU5 C1 H1 SING N N 48 ZU5 C2 H2 SING N N 49 ZU5 C2 H2A SING N N 50 ZU5 C4 H4 SING N N 51 ZU5 C4 H4A SING N N 52 ZU5 C9 H9 SING N N 53 ZU5 C11 H11 SING N N 54 ZU5 C13 H13 SING N N 55 ZU5 C15 H15 SING N N 56 ZU5 C15 H15A SING N N 57 ZU5 C17 H17 SING N N 58 ZU5 C19 H19 SING N N 59 ZU5 C19 H19A SING N N 60 ZU5 C21 H21 SING N N 61 ZU5 C21 H21A SING N N 62 ZU5 N23 HN23 SING N N 63 ZU5 N32 HN32 SING N N 64 ZU5 C38 H38 SING N N 65 ZU5 C40 H40 SING N N 66 ZU5 C40 H40A SING N N 67 ZU5 C42 H42 SING N N 68 ZU5 C44 H44 SING N N 69 ZU5 C44 H44A SING N N 70 ZU5 C44 H44B SING N N 71 ZU5 C46 H46 SING N N 72 ZU5 C46 H46A SING N N 73 ZU5 C46 H46B SING N N 74 ZU5 N48 HN48 SING N N 75 ZU5 C54 H54 SING N N 76 ZU5 C56 H56 SING N N 77 ZU5 C58 H58 SING N N 78 ZU5 C58 H58A SING N N 79 ZU5 C58 H58B SING N N 80 ZU5 C64 H64 SING N N 81 ZU5 C64 H64A SING N N 82 ZU5 C64 H64B SING N N 83 ZU5 C66 H66 SING N N 84 ZU5 C66 H66A SING N N 85 ZU5 C66 H66B SING N N 86 ZU5 C68 H68 SING N N 87 ZU5 C68 H68A SING N N 88 ZU5 C68 H68B SING N N 89 ZU5 N70 HN70 SING N N 90 ZU5 C78 H78 SING N N 91 ZU5 C78 H78A SING N N 92 ZU5 C82 H82 SING N N 93 ZU5 C83 H83 SING N N 94 ZU5 C84 H84 SING N N 95 ZU5 C85 H85 SING N N 96 ZU5 C86 H86 SING N N 97 ZU5 C9 H9A SING N N 98 ZU5 C11 H11A SING N N 99 # # 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 ZU5 SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C3CC3)CC(C)C)C(OC(C)(C)C)C" ZU5 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C2CC2)C[C@@H]3CCNC3=O" ZU5 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH](CCC(=O)C2CC2)C[CH]3CCNC3=O" ZU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)C1CC1)C[C@@H]2CCNC2=O)NC(=O)OCc3ccccc3)OC(C)(C)C" ZU5 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)NC(CCC(=O)C1CC1)CC2CCNC2=O)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3" ZU5 InChI InChI 1.03 "InChI=1S/C34H52N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,21-22,24-27,29H,12-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,25+,26-,27+,29+/m1/s1" ZU5 InChIKey InChI 1.03 QIMPWBPEAHOISN-XSLDCGIXSA-N # # 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 ZU5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide" ZU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl N-[(2S,3R)-1-[[(2S)-1-[[(2R)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxo-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 ZU5 "Create component" 2008-12-10 PDBJ ZU5 "Other modification" 2010-11-10 RCSB ZU5 "Modify aromatic_flag" 2011-06-04 RCSB ZU5 "Modify descriptor" 2011-06-04 RCSB ZU5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZU5 _pdbx_chem_comp_synonyms.name TG-0205486 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##