data_075 # _chem_comp.id 075 _chem_comp.name ;(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H45 N5 O9 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KNI-10075 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-04-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 803.943 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 075 _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 2PK5 _chem_comp.pdbx_subcomponent_list "TUC KNB 005 00B 00X" _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 075 C C C 0 1 Y N N 15.320 -26.824 -12.137 -10.689 -1.399 -1.338 C1 TUC 1 075 C1 C1 C 0 1 Y N N 16.168 -26.138 -13.006 -9.431 -1.118 -0.896 C2 TUC 2 075 C2 C2 C 0 1 Y N N 17.472 -25.834 -12.625 -9.103 -1.413 0.438 C3 TUC 3 075 C3 C3 C 0 1 Y N N 17.896 -26.219 -11.352 -10.102 -1.990 1.263 C4 TUC 4 075 C4 C4 C 0 1 Y N N 17.011 -26.907 -10.515 -11.368 -2.240 0.710 C5 TUC 5 075 C5 C5 C 0 1 Y N N 18.343 -25.160 -13.473 -7.827 -1.154 0.972 C6 TUC 6 075 C6 C6 C 0 1 Y N N 19.640 -24.856 -13.041 -7.570 -1.469 2.277 C7 TUC 7 075 C7 C7 C 0 1 Y N N 20.070 -25.234 -11.763 -8.555 -2.030 3.086 C8 TUC 8 075 C8 C8 C 0 1 Y N N 19.193 -25.925 -10.927 -9.800 -2.294 2.600 C9 TUC 9 075 C9 C9 C 0 1 N N N 18.885 -24.362 -15.697 -5.588 -0.374 0.809 C10 TUC 10 075 C10 C10 C 0 1 N N N 18.254 -23.869 -16.985 -4.648 0.239 -0.196 C11 TUC 11 075 N N N 0 1 Y N N 15.764 -27.194 -10.923 -11.604 -1.939 -0.545 N1 TUC 12 075 O O O 0 1 N N N 17.929 -24.777 -14.725 -6.859 -0.601 0.197 O1 TUC 13 075 O2 O2 O 0 1 N N N 18.952 -23.253 -17.765 -5.029 0.460 -1.326 O3 TUC 14 075 C12 C12 C 0 1 N N N 15.157 -22.816 -18.088 -1.047 0.826 -0.430 C KNB 15 075 O5 O5 O 0 1 N N N 13.992 -23.192 -18.193 -0.819 0.170 0.564 O KNB 16 075 C21 C21 C 0 1 N N R 16.324 -23.710 -18.445 -2.470 1.139 -0.817 CA KNB 17 075 C11 C11 C 0 1 N N N 15.944 -24.976 -19.237 -2.670 2.655 -0.843 CB KNB 18 075 S S S 0 1 N N N 17.191 -25.679 -20.117 -4.383 3.031 -1.309 S KNB 19 075 O8 O8 O 0 1 N N N 17.975 -24.680 -20.793 -5.245 2.556 -0.284 O2 KNB 20 075 C28 C28 C 0 1 N N N 18.146 -26.596 -19.098 -4.391 4.845 -1.276 CS KNB 21 075 O6 O6 O 0 1 N N N 16.647 -26.534 -21.119 -4.593 2.601 -2.647 O1 KNB 22 075 N1 N1 N 0 1 N N N 16.977 -24.151 -17.221 -3.384 0.542 0.160 N KNB 23 075 C16 C16 C 0 1 N N N 13.095 -18.908 -18.415 3.689 1.806 -0.893 C 005 24 075 N2 N2 N 0 1 N N N 15.501 -21.597 -17.644 -0.028 1.276 -1.189 N 005 25 075 O3 O3 O 0 1 N N N 13.046 -17.859 -17.783 4.534 1.360 -1.639 O 005 26 075 C14 C14 C 0 1 N N S 14.383 -19.682 -18.476 2.286 2.038 -1.394 CA 005 27 075 C22 C22 C 0 1 Y N N 15.333 -20.810 -14.963 0.907 -1.464 -0.700 CD 005 28 075 C15 C15 C 0 1 N N N 15.067 -19.819 -16.053 1.743 -0.400 -1.365 CG 005 29 075 C25 C25 C 0 1 Y N N 15.877 -22.642 -12.957 -0.627 -3.414 0.518 CH 005 30 075 C13 C13 C 0 1 N N S 14.516 -20.585 -17.256 1.355 0.973 -0.813 CB1 005 31 075 O1 O1 O 0 1 N N N 15.498 -18.789 -18.570 2.271 1.958 -2.821 OB2 005 32 075 C23 C23 C 0 1 Y N N 16.658 -21.060 -14.597 -0.301 -1.839 -1.256 CE1 005 33 075 C27 C27 C 0 1 Y N N 14.267 -21.472 -14.337 1.352 -2.067 0.461 CE2 005 34 075 C24 C24 C 0 1 Y N N 16.931 -21.987 -13.594 -1.069 -2.815 -0.646 CZ1 005 35 075 C26 C26 C 0 1 Y N N 14.553 -22.388 -13.325 0.582 -3.039 1.073 CZ2 005 36 075 C20 C20 C 0 1 N N N 10.027 -18.722 -17.854 5.550 0.304 0.832 C 00B 37 075 N3 N3 N 0 1 N N N 12.051 -19.431 -19.076 4.003 2.095 0.386 N 00B 38 075 O4 O4 O 0 1 N N N 10.034 -19.724 -17.120 4.612 -0.459 0.732 O 00B 39 075 C17 C17 C 0 1 N N R 10.788 -18.690 -19.153 5.305 1.786 0.958 CA 00B 40 075 C18 C18 C 0 1 N N N 9.926 -19.240 -20.301 5.426 2.186 2.446 CB 00B 41 075 C19 C19 C 0 1 N N N 12.015 -20.725 -19.781 3.053 2.748 1.307 CD 00B 42 075 C29 C29 C 0 1 N N N 10.310 -18.552 -21.592 6.058 3.571 2.593 CG1 00B 43 075 C30 C30 C 0 1 N N N 8.411 -19.110 -20.145 6.215 1.138 3.234 CG2 00B 44 075 S1 S1 S 0 1 N N N 10.364 -20.929 -20.342 3.657 2.207 2.959 SG3 00B 45 075 N4 N4 N 0 1 N N N 9.372 -17.585 -17.596 6.810 -0.173 0.827 N30 00X 46 075 O7 O7 O 0 1 N N N 7.891 -15.388 -17.625 9.311 -0.879 1.278 O30 00X 47 075 C31 C31 C 0 1 N N S 8.526 -17.441 -16.425 7.048 -1.612 0.700 C31 00X 48 075 C32 C32 C 0 1 Y N N 9.153 -16.835 -15.246 7.159 -1.999 -0.760 C32 00X 49 075 C33 C33 C 0 1 Y N N 10.416 -17.118 -14.736 6.393 -1.621 -1.849 C33 00X 50 075 C34 C34 C 0 1 Y N N 10.814 -16.418 -13.592 6.685 -2.110 -3.108 C34 00X 51 075 C35 C35 C 0 1 N N R 7.406 -16.444 -16.767 8.410 -1.988 1.322 C35 00X 52 075 C36 C36 C 0 1 Y N N 8.295 -15.926 -14.678 8.221 -2.868 -0.933 C36 00X 53 075 C37 C37 C 0 1 Y N N 8.671 -15.212 -13.551 8.512 -3.357 -2.196 C37 00X 54 075 C38 C38 C 0 1 Y N N 9.945 -15.473 -13.028 7.746 -2.979 -3.281 C38 00X 55 075 C39 C39 C 0 1 N N N 6.988 -15.810 -15.440 8.895 -3.125 0.398 C39 00X 56 075 H H H 0 1 N N N 14.309 -27.057 -12.438 -10.948 -1.174 -2.362 H1 TUC 57 075 H1 H1 H 0 1 N N N 15.811 -25.841 -13.981 -8.700 -0.678 -1.559 H2 TUC 58 075 H4 H4 H 0 1 N N N 17.334 -27.211 -9.530 -12.147 -2.679 1.317 H5 TUC 59 075 H6 H6 H 0 1 N N N 20.314 -24.326 -13.698 -6.590 -1.276 2.688 H7 TUC 60 075 H7 H7 H 0 1 N N N 21.068 -24.993 -11.429 -8.326 -2.265 4.115 H8 TUC 61 075 H8 H8 H 0 1 N N N 19.519 -26.234 -9.945 -10.551 -2.733 3.240 H9 TUC 62 075 H91 H91 H 0 1 N N N 19.528 -25.222 -15.936 -5.178 -1.322 1.158 H101 TUC 63 075 H92 H92 H 0 1 N N N 19.478 -23.541 -15.268 -5.708 0.303 1.655 H102 TUC 64 075 H21 H21 H 0 1 N N N 16.975 -23.100 -19.088 -2.676 0.728 -1.805 H21 KNB 65 075 H111 H111 H 0 0 N N N 15.586 -25.724 -18.514 -2.464 3.066 0.145 H111 KNB 66 075 H112 H112 H 0 0 N N N 15.153 -24.697 -19.949 -1.990 3.099 -1.571 H112 KNB 67 075 H281 H281 H 0 0 N N N 18.962 -27.056 -19.675 -3.660 5.224 -1.991 H281 KNB 68 075 H282 H282 H 0 0 N N N 18.569 -25.951 -18.314 -5.383 5.209 -1.543 H282 KNB 69 075 H283 H283 H 0 0 N N N 17.535 -27.385 -18.634 -4.134 5.191 -0.275 H283 KNB 70 075 HN1 HN1 H 0 1 N N N 16.456 -24.675 -16.547 -3.079 0.365 1.064 HN1 KNB 71 075 HN2 HN2 H 0 1 N N N 16.472 -21.370 -17.575 -0.211 1.801 -1.984 HN 005 72 075 H14 H14 H 0 1 N N N 14.372 -20.315 -19.376 1.948 3.026 -1.082 HA 005 73 075 H151 H151 H 0 0 N N N 15.999 -19.303 -16.329 1.571 -0.422 -2.441 HG 005 74 075 H152 H152 H 0 0 N N N 14.334 -19.073 -15.713 2.798 -0.588 -1.162 HGA 005 75 075 H25 H25 H 0 1 N N N 16.086 -23.353 -12.171 -1.226 -4.176 0.994 HH 005 76 075 H13 H13 H 0 1 N N N 13.539 -21.001 -16.968 1.443 0.966 0.273 HB1 005 77 075 HO1 HO1 H 0 1 N N N 15.224 -17.913 -18.327 2.562 1.104 -3.170 HOB2 005 78 075 H23 H23 H 0 1 N N N 17.465 -20.538 -15.089 -0.647 -1.371 -2.165 HE1 005 79 075 H27 H27 H 0 1 N N N 13.247 -21.277 -14.632 2.298 -1.776 0.893 HE2 005 80 075 H24 H24 H 0 1 N N N 17.952 -22.197 -13.311 -2.013 -3.108 -1.080 HZ1 005 81 075 H26 H26 H 0 1 N N N 13.747 -22.904 -12.823 0.928 -3.507 1.983 HZ2 005 82 075 H17 H17 H 0 1 N N N 11.032 -17.636 -19.354 6.070 2.316 0.389 HA 00B 83 075 H191 H191 H 0 0 N N N 12.297 -21.543 -19.102 2.038 2.393 1.131 HD 00B 84 075 H192 H192 H 0 0 N N N 12.715 -20.723 -20.630 3.106 3.833 1.212 HDA 00B 85 075 H291 H291 H 0 0 N N N 9.694 -18.944 -22.415 5.439 4.309 2.083 HG1 00B 86 075 H292 H292 H 0 0 N N N 10.143 -17.469 -21.494 6.130 3.827 3.650 HG1A 00B 87 075 H293 H293 H 0 0 N N N 11.372 -18.742 -21.807 7.054 3.565 2.151 HG1B 00B 88 075 H301 H301 H 0 0 N N N 7.913 -19.538 -21.027 7.217 1.047 2.814 HG2 00B 89 075 H302 H302 H 0 0 N N N 8.088 -19.651 -19.243 6.285 1.445 4.277 HG2A 00B 90 075 H303 H303 H 0 0 N N N 8.142 -18.047 -20.052 5.706 0.177 3.171 HG2B 00B 91 075 HN4 HN4 H 0 1 N N N 9.467 -16.814 -18.226 7.560 0.438 0.908 HN30 00X 92 075 HO7 HO7 H 0 1 N N N 7.181 -14.787 -17.821 10.181 -1.064 1.657 HO30 00X 93 075 H31 H31 H 0 1 N N N 8.224 -18.471 -16.184 6.246 -2.172 1.180 H31 00X 94 075 H33 H33 H 0 1 N N N 11.062 -17.847 -15.203 5.564 -0.942 -1.714 H33 00X 95 075 H34 H34 H 0 1 N N N 11.781 -16.604 -13.148 6.085 -1.814 -3.955 H34 00X 96 075 H35 H35 H 0 1 N N N 6.584 -16.961 -17.283 8.284 -2.346 2.343 H35 00X 97 075 H37 H37 H 0 1 N N N 8.012 -14.487 -13.096 9.341 -4.036 -2.332 H37 00X 98 075 H38 H38 H 0 1 N N N 10.270 -14.925 -12.156 7.975 -3.362 -4.265 H38 00X 99 075 H391 H391 H 0 0 N N N 6.160 -16.346 -14.952 8.589 -4.092 0.796 H39 00X 100 075 H392 H392 H 0 0 N N N 6.649 -14.769 -15.551 9.978 -3.086 0.286 H39A 00X 101 # # 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 075 O4 C20 DOUB N N 1 075 C20 C17 SING N N 2 075 C20 N4 SING N N 3 075 N4 C31 SING N N 4 075 N4 HN4 SING N N 5 075 C31 C35 SING N N 6 075 C31 C32 SING N N 7 075 C31 H31 SING N N 8 075 C32 C33 DOUB Y N 9 075 C32 C36 SING Y N 10 075 C33 C34 SING Y N 11 075 C33 H33 SING N N 12 075 C34 C38 DOUB Y N 13 075 C34 H34 SING N N 14 075 C38 C37 SING Y N 15 075 C38 H38 SING N N 16 075 C37 C36 DOUB Y N 17 075 C37 H37 SING N N 18 075 C36 C39 SING N N 19 075 C39 C35 SING N N 20 075 C39 H391 SING N N 21 075 C39 H392 SING N N 22 075 C35 O7 SING N N 23 075 C35 H35 SING N N 24 075 O7 HO7 SING N N 25 075 C17 C18 SING N N 26 075 C17 N3 SING N N 27 075 C17 H17 SING N N 28 075 C18 C29 SING N N 29 075 C18 S1 SING N N 30 075 C18 C30 SING N N 31 075 C29 H291 SING N N 32 075 C29 H292 SING N N 33 075 C29 H293 SING N N 34 075 C30 H301 SING N N 35 075 C30 H302 SING N N 36 075 C30 H303 SING N N 37 075 S1 C19 SING N N 38 075 C19 N3 SING N N 39 075 C19 H191 SING N N 40 075 C19 H192 SING N N 41 075 N3 C16 SING N N 42 075 C16 C14 SING N N 43 075 C16 O3 DOUB N N 44 075 C14 O1 SING N N 45 075 C14 C13 SING N N 46 075 C14 H14 SING N N 47 075 O1 HO1 SING N N 48 075 C13 N2 SING N N 49 075 C13 C15 SING N N 50 075 C13 H13 SING N N 51 075 C15 C22 SING N N 52 075 C15 H151 SING N N 53 075 C15 H152 SING N N 54 075 C22 C23 DOUB Y N 55 075 C22 C27 SING Y N 56 075 C23 C24 SING Y N 57 075 C23 H23 SING N N 58 075 C24 C25 DOUB Y N 59 075 C24 H24 SING N N 60 075 C25 C26 SING Y N 61 075 C25 H25 SING N N 62 075 C26 C27 DOUB Y N 63 075 C26 H26 SING N N 64 075 C27 H27 SING N N 65 075 N2 C12 SING N N 66 075 N2 HN2 SING N N 67 075 C12 C21 SING N N 68 075 C12 O5 DOUB N N 69 075 C21 C11 SING N N 70 075 C21 N1 SING N N 71 075 C21 H21 SING N N 72 075 C11 S SING N N 73 075 C11 H111 SING N N 74 075 C11 H112 SING N N 75 075 S O6 DOUB N N 76 075 S O8 DOUB N N 77 075 S C28 SING N N 78 075 C28 H281 SING N N 79 075 C28 H282 SING N N 80 075 C28 H283 SING N N 81 075 N1 C10 SING N N 82 075 N1 HN1 SING N N 83 075 C10 O2 DOUB N N 84 075 C10 C9 SING N N 85 075 C9 O SING N N 86 075 C9 H91 SING N N 87 075 C9 H92 SING N N 88 075 O C5 SING N N 89 075 C5 C6 DOUB Y N 90 075 C5 C2 SING Y N 91 075 C2 C1 DOUB Y N 92 075 C2 C3 SING Y N 93 075 C1 C SING Y N 94 075 C1 H1 SING N N 95 075 C3 C8 SING Y N 96 075 C3 C4 DOUB Y N 97 075 C4 N SING Y N 98 075 C4 H4 SING N N 99 075 N C DOUB Y N 100 075 C H SING N N 101 075 C8 C7 DOUB Y N 102 075 C8 H8 SING N N 103 075 C7 C6 SING Y N 104 075 C7 H7 SING N N 105 075 C6 H6 SING N N 106 # # 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 075 SMILES ACDLabs 12.01 "O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C" 075 SMILES_CANONICAL CACTVS 3.370 "CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56" 075 SMILES CACTVS 3.370 "CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56" 075 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C" 075 SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC5O)C" 075 InChI InChI 1.03 "InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1" 075 InChIKey InChI 1.03 GNSJNHNIJIEWNZ-SHJYOGRKSA-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 075 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide" 075 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfonyl-propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-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 075 "Create component" 2007-04-18 RCSB 075 "Other modification" 2010-11-12 RCSB 075 "Modify descriptor" 2011-06-04 RCSB 075 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 075 _pdbx_chem_comp_synonyms.name KNI-10075 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##