data_WYR # _chem_comp.id WYR _chem_comp.name "N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H46 F N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GSK3487016A _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-10-17 _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 655.757 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WYR _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 8ULD _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 WYR O30 O1 O 0 1 N N N N N N 17.767 -1.681 23.521 -2.601 0.679 0.600 O30 WYR 1 WYR C32 C1 C 0 1 N N S N N N 15.079 -2.646 23.721 -4.847 0.275 -0.839 C32 WYR 2 WYR C33 C2 C 0 1 N N N N N N 13.735 -1.893 24.068 -4.682 1.276 -1.983 C33 WYR 3 WYR C34 C3 C 0 1 N N S N N N 13.958 -0.433 24.490 -5.814 2.305 -1.928 C34 WYR 4 WYR C35 C4 C 0 1 N N N N N N 14.548 -0.228 25.902 -5.671 3.329 -3.078 C35 WYR 5 WYR C36 C5 C 0 1 N N N N N N 13.941 1.023 26.481 -4.883 4.466 -2.390 C36 WYR 6 WYR C38 C6 C 0 1 N N N N N N 12.708 0.382 24.538 -5.710 3.140 -0.671 C38 WYR 7 WYR C40 C7 C 0 1 N N R N N N 14.837 -4.201 23.494 -6.130 -0.533 -1.048 C40 WYR 8 WYR O41 O2 O 0 1 N N N N N N 16.079 -4.763 22.652 -6.052 -1.237 -2.289 O41 WYR 9 WYR C42 C8 C 0 1 N N N N N N 14.920 -4.901 24.856 -6.292 -1.519 0.080 C42 WYR 10 WYR C45 C9 C 0 1 N N N N N N 16.344 -6.184 26.636 -6.646 -2.037 2.434 C45 WYR 11 WYR C46 C10 C 0 1 N N N N N N 16.863 -5.199 27.754 -5.267 -2.452 2.951 C46 WYR 12 WYR C47 C11 C 0 1 N N N N N N 17.337 -7.367 26.475 -7.442 -1.389 3.568 C47 WYR 13 WYR C01 C12 C 0 1 N N N N N N 20.535 -2.808 18.867 -2.399 -3.799 -1.145 C01 WYR 14 WYR C02 C13 C 0 1 N N N N N N 19.043 -2.609 19.244 -2.729 -3.240 0.241 C02 WYR 15 WYR C03 C14 C 0 1 N N N N N N 18.352 -1.594 18.287 -2.977 -4.397 1.212 C03 WYR 16 WYR C04 C15 C 0 1 N N N N N N 18.893 -2.275 20.779 -1.556 -2.396 0.743 C04 WYR 17 WYR C05 C16 C 0 1 N N S N N N 17.824 -1.167 21.183 -1.373 -1.183 -0.171 C05 WYR 18 WYR N06 N1 N 0 1 N N N N N N 18.425 0.138 21.408 -0.203 -0.415 0.265 N06 WYR 19 WYR C07 C17 C 0 1 N N N N N N 17.650 1.271 21.807 1.019 -0.720 -0.214 C07 WYR 20 WYR O08 O3 O 0 1 N N N N N N 16.437 1.167 21.951 1.140 -1.568 -1.073 O08 WYR 21 WYR C09 C18 C 0 1 N N S N N N 18.318 2.717 22.094 2.236 -0.007 0.318 C09 WYR 22 WYR C10 C19 C 0 1 N N N N N N 17.895 3.257 23.529 2.101 1.494 0.058 C10 WYR 23 WYR C11 C20 C 0 1 Y N N N N N 18.962 4.168 24.229 3.257 2.220 0.697 C11 WYR 24 WYR C12 C21 C 0 1 Y N N N N N 18.669 5.510 24.648 3.157 2.666 2.002 C12 WYR 25 WYR C13 C22 C 0 1 Y N N N N N 19.648 6.343 25.287 4.216 3.331 2.589 C13 WYR 26 WYR C14 C23 C 0 1 Y N N N N N 20.954 5.823 25.508 5.378 3.552 1.869 C14 WYR 27 WYR F15 F1 F 0 1 N N N N N N 21.896 6.591 26.109 6.415 4.202 2.442 F15 WYR 28 WYR C16 C24 C 0 1 Y N N N N N 21.289 4.504 25.108 5.478 3.105 0.563 C16 WYR 29 WYR C17 C25 C 0 1 Y N N N N N 20.295 3.696 24.478 4.419 2.435 -0.020 C17 WYR 30 WYR N18 N2 N 0 1 N N N N N N 17.981 3.731 21.028 3.433 -0.515 -0.358 N18 WYR 31 WYR C19 C26 C 0 1 N N N N N N 18.811 3.920 19.906 4.634 -0.433 0.248 C19 WYR 32 WYR O20 O4 O 0 1 N N N N N N 19.959 3.474 19.884 4.724 0.061 1.355 O20 WYR 33 WYR O21 O5 O 0 1 N N N N N N 18.390 4.621 18.771 5.734 -0.899 -0.373 O21 WYR 34 WYR C22 C27 C 0 1 N N N N N N 19.357 5.246 17.863 6.994 -0.779 0.339 C22 WYR 35 WYR C23 C28 C 0 1 Y N N N N N 20.235 6.438 18.489 8.104 -1.349 -0.505 C23 WYR 36 WYR C24 C29 C 0 1 Y N N N N N 21.523 6.182 19.058 8.433 -2.688 -0.401 C24 WYR 37 WYR C25 C30 C 0 1 Y N N N N N 22.314 7.236 19.605 9.452 -3.211 -1.175 C25 WYR 38 WYR C26 C31 C 0 1 Y N N N N N 21.830 8.571 19.598 10.142 -2.395 -2.053 C26 WYR 39 WYR C27 C32 C 0 1 Y N N N N N 20.559 8.842 19.038 9.813 -1.057 -2.156 C27 WYR 40 WYR C28 C33 C 0 1 Y N N N N N 19.779 7.783 18.494 8.790 -0.535 -1.386 C28 WYR 41 WYR C29 C34 C 0 1 N N N N N N 17.092 -1.697 22.493 -2.600 -0.311 -0.100 C29 WYR 42 WYR N31 N3 N 0 1 N N N N N N 15.769 -2.125 22.529 -3.697 -0.632 -0.814 N31 WYR 43 WYR N37 N4 N 0 1 N N N N N N 12.691 1.205 25.659 -5.191 4.346 -0.960 N37 WYR 44 WYR O39 O6 O 0 1 N N N N N N 11.861 0.240 23.590 -6.046 2.775 0.435 O39 WYR 45 WYR O43 O7 O 0 1 N N N N N N 13.877 -4.883 25.486 -6.246 -2.710 -0.145 O43 WYR 46 WYR N44 N5 N 0 1 N N N N N N 16.130 -5.489 25.317 -6.488 -1.078 1.338 N44 WYR 47 WYR H1 H1 H 0 1 N N N N N N 15.747 -2.543 24.589 -4.906 0.812 0.108 H1 WYR 48 WYR H2 H2 H 0 1 N N N N N N 13.086 -1.906 23.180 -3.724 1.786 -1.885 H2 WYR 49 WYR H3 H3 H 0 1 N N N N N N 13.238 -2.425 24.893 -4.718 0.748 -2.936 H3 WYR 50 WYR H4 H4 H 0 1 N N N N N N 14.647 0.027 23.767 -6.783 1.807 -1.976 H4 WYR 51 WYR H5 H5 H 0 1 N N N N N N 14.303 -1.091 26.538 -5.103 2.908 -3.907 H5 WYR 52 WYR H6 H6 H 0 1 N N N N N N 15.641 -0.118 25.838 -6.648 3.678 -3.413 H6 WYR 53 WYR H7 H7 H 0 1 N N N N N N 14.619 1.882 26.365 -3.814 4.339 -2.557 H7 WYR 54 WYR H8 H8 H 0 1 N N N N N N 13.698 0.889 27.545 -5.211 5.434 -2.767 H8 WYR 55 WYR H9 H9 H 0 1 N N N N N N 13.883 -4.392 22.980 -6.985 0.142 -1.066 H9 WYR 56 WYR H10 H10 H 0 1 N N N N N N 15.964 -5.694 22.499 -5.312 -1.857 -2.344 H10 WYR 57 WYR H11 H11 H 0 1 N N N N N N 15.381 -6.594 26.974 -7.178 -2.917 2.073 H11 WYR 58 WYR H12 H12 H 0 1 N N N N N N 17.003 -5.752 28.694 -5.384 -3.165 3.767 H12 WYR 59 WYR H13 H13 H 0 1 N N N N N N 17.822 -4.761 27.440 -4.700 -2.914 2.144 H13 WYR 60 WYR H14 H14 H 0 1 N N N N N N 16.126 -4.397 27.907 -4.735 -1.572 3.312 H14 WYR 61 WYR H15 H15 H 0 1 N N N N N N 17.480 -7.861 27.447 -6.910 -0.509 3.929 H15 WYR 62 WYR H16 H16 H 0 1 N N N N N N 16.931 -8.090 25.752 -8.425 -1.093 3.200 H16 WYR 63 WYR H17 H17 H 0 1 N N N N N N 18.303 -6.988 26.111 -7.560 -2.102 4.384 H17 WYR 64 WYR H18 H18 H 0 1 N N N N N N 20.996 -3.529 19.559 -2.322 -2.979 -1.858 H18 WYR 65 WYR H19 H19 H 0 1 N N N N N N 20.605 -3.191 17.838 -1.451 -4.336 -1.104 H19 WYR 66 WYR H20 H20 H 0 1 N N N N N N 21.062 -1.845 18.936 -3.190 -4.481 -1.459 H20 WYR 67 WYR H21 H21 H 0 1 N N N N N N 18.546 -3.578 19.087 -3.623 -2.619 0.179 H21 WYR 68 WYR H22 H22 H 0 1 N N N N N N 17.298 -1.474 18.578 -2.083 -5.017 1.274 H22 WYR 69 WYR H23 H23 H 0 1 N N N N N N 18.863 -0.622 18.352 -3.212 -3.998 2.199 H23 WYR 70 WYR H24 H24 H 0 1 N N N N N N 18.406 -1.969 17.254 -3.813 -4.998 0.854 H24 WYR 71 WYR H25 H25 H 0 1 N N N N N N 18.615 -3.206 21.294 -1.759 -2.059 1.759 H25 WYR 72 WYR H26 H26 H 0 1 N N N N N N 19.875 -1.935 21.141 -0.646 -2.997 0.735 H26 WYR 73 WYR H27 H27 H 0 1 N N N N N N 17.078 -1.102 20.377 -1.225 -1.519 -1.197 H27 WYR 74 WYR H28 H28 H 0 1 N N N N N N 19.411 0.246 21.280 -0.309 0.312 0.897 H28 WYR 75 WYR H29 H29 H 0 1 N N N N N N 19.409 2.574 22.104 2.321 -0.185 1.390 H29 WYR 76 WYR H30 H30 H 0 1 N N N N N N 16.969 3.839 23.416 2.105 1.679 -1.016 H30 WYR 77 WYR H31 H31 H 0 1 N N N N N N 17.706 2.390 24.179 1.165 1.855 0.485 H31 WYR 78 WYR H32 H32 H 0 1 N N N N N N 17.679 5.906 24.477 2.250 2.494 2.562 H32 WYR 79 WYR H33 H33 H 0 1 N N N N N N 19.398 7.347 25.595 4.137 3.680 3.608 H33 WYR 80 WYR H34 H34 H 0 1 N N N N N N 22.283 4.116 25.278 6.384 3.276 0.001 H34 WYR 81 WYR H35 H35 H 0 1 N N N N N N 20.555 2.692 24.177 4.498 2.082 -1.038 H35 WYR 82 WYR H36 H36 H 0 1 N N N N N N 17.151 4.280 21.120 3.361 -0.909 -1.241 H36 WYR 83 WYR H37 H37 H 0 1 N N N N N N 18.801 5.651 17.005 7.196 0.273 0.544 H37 WYR 84 WYR H38 H38 H 0 1 N N N N N N 20.048 4.464 17.516 6.933 -1.327 1.280 H38 WYR 85 WYR H39 H39 H 0 1 N N N N N N 21.904 5.171 19.074 7.894 -3.325 0.285 H39 WYR 86 WYR H40 H40 H 0 1 N N N N N N 23.284 7.018 20.026 9.709 -4.257 -1.094 H40 WYR 87 WYR H41 H41 H 0 1 N N N N N N 22.425 9.370 20.015 10.938 -2.804 -2.658 H41 WYR 88 WYR H42 H42 H 0 1 N N N N N N 20.180 9.853 19.023 10.352 -0.419 -2.842 H42 WYR 89 WYR H43 H43 H 0 1 N N N N N N 18.811 8.009 18.072 8.530 0.510 -1.470 H43 WYR 90 WYR H44 H44 H 0 1 N N N N N N 15.245 -2.075 21.679 -3.725 -1.464 -1.312 H44 WYR 91 WYR H45 H45 H 0 1 N N N N N N 11.948 1.834 25.889 -5.039 5.047 -0.306 H45 WYR 92 WYR H46 H46 H 0 1 N N N N N N 16.918 -5.436 24.704 -6.525 -0.126 1.518 H46 WYR 93 # 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 WYR C22 C23 SING N N 1 WYR C22 O21 SING N N 2 WYR C03 C02 SING N N 3 WYR C23 C28 DOUB Y N 4 WYR C23 C24 SING Y N 5 WYR C28 C27 SING Y N 6 WYR O21 C19 SING N N 7 WYR C01 C02 SING N N 8 WYR C27 C26 DOUB Y N 9 WYR C24 C25 DOUB Y N 10 WYR C02 C04 SING N N 11 WYR C26 C25 SING Y N 12 WYR O20 C19 DOUB N N 13 WYR C19 N18 SING N N 14 WYR C04 C05 SING N N 15 WYR N18 C09 SING N N 16 WYR C05 N06 SING N N 17 WYR C05 C29 SING N N 18 WYR N06 C07 SING N N 19 WYR C07 O08 DOUB N N 20 WYR C07 C09 SING N N 21 WYR C09 C10 SING N N 22 WYR C29 N31 SING N N 23 WYR C29 O30 DOUB N N 24 WYR N31 C32 SING N N 25 WYR O41 C40 SING N N 26 WYR C40 C32 SING N N 27 WYR C40 C42 SING N N 28 WYR C10 C11 SING N N 29 WYR O39 C38 DOUB N N 30 WYR C32 C33 SING N N 31 WYR C33 C34 SING N N 32 WYR C11 C17 DOUB Y N 33 WYR C11 C12 SING Y N 34 WYR C17 C16 SING Y N 35 WYR C34 C38 SING N N 36 WYR C34 C35 SING N N 37 WYR C38 N37 SING N N 38 WYR C12 C13 DOUB Y N 39 WYR C42 N44 SING N N 40 WYR C42 O43 DOUB N N 41 WYR C16 C14 DOUB Y N 42 WYR C13 C14 SING Y N 43 WYR N44 C45 SING N N 44 WYR C14 F15 SING N N 45 WYR N37 C36 SING N N 46 WYR C35 C36 SING N N 47 WYR C47 C45 SING N N 48 WYR C45 C46 SING N N 49 WYR C32 H1 SING N N 50 WYR C33 H2 SING N N 51 WYR C33 H3 SING N N 52 WYR C34 H4 SING N N 53 WYR C35 H5 SING N N 54 WYR C35 H6 SING N N 55 WYR C36 H7 SING N N 56 WYR C36 H8 SING N N 57 WYR C40 H9 SING N N 58 WYR O41 H10 SING N N 59 WYR C45 H11 SING N N 60 WYR C46 H12 SING N N 61 WYR C46 H13 SING N N 62 WYR C46 H14 SING N N 63 WYR C47 H15 SING N N 64 WYR C47 H16 SING N N 65 WYR C47 H17 SING N N 66 WYR C01 H18 SING N N 67 WYR C01 H19 SING N N 68 WYR C01 H20 SING N N 69 WYR C02 H21 SING N N 70 WYR C03 H22 SING N N 71 WYR C03 H23 SING N N 72 WYR C03 H24 SING N N 73 WYR C04 H25 SING N N 74 WYR C04 H26 SING N N 75 WYR C05 H27 SING N N 76 WYR N06 H28 SING N N 77 WYR C09 H29 SING N N 78 WYR C10 H30 SING N N 79 WYR C10 H31 SING N N 80 WYR C12 H32 SING N N 81 WYR C13 H33 SING N N 82 WYR C16 H34 SING N N 83 WYR C17 H35 SING N N 84 WYR N18 H36 SING N N 85 WYR C22 H37 SING N N 86 WYR C22 H38 SING N N 87 WYR C24 H39 SING N N 88 WYR C25 H40 SING N N 89 WYR C26 H41 SING N N 90 WYR C27 H42 SING N N 91 WYR C28 H43 SING N N 92 WYR N31 H44 SING N N 93 WYR N37 H45 SING N N 94 WYR N44 H46 SING N N 95 # 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 WYR SMILES ACDLabs 12.01 "Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C" WYR InChI InChI 1.06 "InChI=1S/C34H46FN5O7/c1-20(2)16-27(31(43)38-26(18-24-14-15-36-30(24)42)29(41)33(45)37-21(3)4)39-32(44)28(17-22-10-12-25(35)13-11-22)40-34(46)47-19-23-8-6-5-7-9-23/h5-13,20-21,24,26-29,41H,14-19H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)/t24-,26-,27-,28-,29+/m0/s1" WYR InChIKey InChI 1.06 BQVFQZWCCRSJJV-MZCDCCSRSA-N WYR SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC(C)C" WYR SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC(C)C" WYR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)OCc3ccccc3" WYR SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)OCc3ccccc3" # 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 WYR "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide" WYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-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 WYR "Create component" 2023-10-17 RCSB WYR "Initial release" 2024-02-14 RCSB WYR "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id WYR _pdbx_chem_comp_synonyms.name GSK3487016A _pdbx_chem_comp_synonyms.provenance AUTHOR _pdbx_chem_comp_synonyms.type ? # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id WYR _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 C40 _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 ? #