data_LK0 # _chem_comp.id LK0 _chem_comp.name "methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H53 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-03 _chem_comp.pdbx_modified_date 2012-04-06 _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 703.867 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LK0 _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 3S85 _chem_comp.pdbx_subcomponent_list "000 TBG 02H TBG 000" _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 LK0 C24 C24 C 0 1 N N N 29.008 52.493 38.244 -7.339 1.103 -1.633 C 000 1 LK0 O31 O31 O 0 1 N N N 29.775 52.231 37.327 -7.288 0.199 -2.444 O 000 2 LK0 O25 O25 O 0 1 N N N 29.388 53.009 39.448 -8.477 1.806 -1.480 OA 000 3 LK0 C26 C26 C 0 1 N N N 30.662 53.627 39.359 -9.603 1.429 -2.316 CB 000 4 LK0 N23 N23 N 0 1 N N N 27.651 52.300 38.217 -6.257 1.402 -0.888 N TBG 5 LK0 C22 C22 C 0 1 N N S 27.046 51.609 37.105 -5.019 0.637 -1.054 CA TBG 6 LK0 C28 C28 C 0 1 N N N 26.414 50.278 37.514 -4.206 1.228 -2.208 CB TBG 7 LK0 C29 C29 C 0 1 N N N 27.521 49.301 37.829 -3.001 0.330 -2.495 CG1 TBG 8 LK0 C30 C30 C 0 1 N N N 25.600 49.682 36.390 -5.084 1.319 -3.457 CG2 TBG 9 LK0 C50 C50 C 0 1 N N N 25.539 50.402 38.738 -3.718 2.627 -1.824 CG3 TBG 10 LK0 C21 C21 C 0 1 N N N 26.077 52.643 36.599 -4.212 0.706 0.216 C TBG 11 LK0 O27 O27 O 0 1 N N N 24.879 52.694 36.859 -4.536 1.469 1.101 O TBG 12 LK0 N1 N1 N 0 1 N N N 23.158 53.939 32.448 1.520 -0.044 -0.244 N1 02H 13 LK0 C4 C4 C 0 1 N N N 25.655 54.597 33.887 -0.910 -0.210 1.391 C4 02H 14 LK0 C5 C5 C 0 1 N N N 23.403 51.588 33.068 1.620 2.378 0.081 C5 02H 15 LK0 C7 C7 C 0 1 N N S 26.107 54.719 35.327 -2.414 -0.104 1.649 C7 02H 16 LK0 C8 C8 C 0 1 N N N 27.063 55.881 35.425 -2.877 -1.309 2.470 C8 02H 17 LK0 C10 C10 C 0 1 Y N N 28.612 56.224 37.329 -5.311 -1.636 1.986 C10 02H 18 LK0 C13 C13 C 0 1 Y N N 26.576 57.080 38.953 -6.020 -0.362 4.335 C13 02H 19 LK0 C15 C15 C 0 1 Y N N 21.919 51.447 33.075 3.127 2.398 0.116 C15 02H 20 LK0 C17 C17 C 0 1 Y N N 19.873 51.225 31.870 5.164 2.808 1.306 C17 02H 21 LK0 C20 C20 C 0 1 Y N N 21.211 51.410 34.256 3.847 2.034 -1.007 C20 02H 22 LK0 C2 C2 C 0 1 N N S 23.788 53.020 33.373 1.115 1.048 0.645 C2 02H 23 LK0 C3 C3 C 0 1 N N S 25.295 53.195 33.438 -0.411 1.084 0.746 C3 02H 24 LK0 N6 N6 N 0 1 N N N 26.754 53.527 35.796 -3.129 -0.082 0.370 N6 02H 25 LK0 C9 C9 C 0 1 Y N N 27.325 56.279 36.836 -4.331 -1.145 2.829 C9 02H 26 LK0 C11 C11 C 0 1 Y N N 28.882 56.592 38.629 -6.645 -1.485 2.315 C11 02H 27 LK0 C12 C12 C 0 1 Y N N 27.861 57.020 39.447 -6.999 -0.847 3.489 C12 02H 28 LK0 C14 C14 C 0 1 Y N N 26.304 56.713 37.653 -4.686 -0.503 4.001 C14 02H 29 LK0 C16 C16 C 0 1 Y N N 21.241 51.349 31.882 3.784 2.787 1.269 C16 02H 30 LK0 C18 C18 C 0 1 Y N N 19.158 51.188 33.046 5.894 2.435 0.180 C18 02H 31 LK0 C19 C19 C 0 1 Y N N 19.840 51.279 34.240 5.227 2.050 -0.981 C19 02H 32 LK0 C44 C44 C 0 1 Y N N 17.721 51.087 33.000 7.378 2.456 0.214 C44 02H 33 LK0 C45 C45 C 0 1 Y N N 17.080 50.068 32.328 8.054 2.842 1.369 C45 02H 34 LK0 N46 N46 N 0 1 Y N N 15.753 49.928 32.222 9.371 2.860 1.401 N46 02H 35 LK0 C47 C47 C 0 1 Y N N 15.029 50.870 32.837 10.097 2.520 0.354 C47 02H 36 LK0 C48 C48 C 0 1 Y N N 15.559 51.930 33.538 9.500 2.126 -0.830 C48 02H 37 LK0 C49 C49 C 0 1 Y N N 16.929 52.035 33.613 8.119 2.084 -0.911 C49 02H 38 LK0 O51 O51 O 0 1 N N N 25.853 53.006 32.149 -0.972 1.212 -0.562 O51 02H 39 LK0 N34 N34 N 0 1 N N N 20.062 54.611 31.712 3.521 -3.112 -0.001 N TBG 40 LK0 C33 C33 C 0 1 N N S 21.332 55.301 31.706 2.494 -2.283 -0.637 CA TBG 41 LK0 C38 C38 C 0 1 N N N 21.162 56.814 31.877 1.234 -3.120 -0.868 CB TBG 42 LK0 C39 C39 C 0 1 N N N 20.761 57.416 30.553 0.644 -3.536 0.481 CG1 TBG 43 LK0 C40 C40 C 0 1 N N N 22.460 57.468 32.292 0.206 -2.291 -1.640 CG2 TBG 44 LK0 C43 C43 C 0 1 N N N 20.084 57.169 32.880 1.592 -4.369 -1.675 CG3 TBG 45 LK0 C32 C32 C 0 1 N N N 22.048 54.644 32.860 2.166 -1.116 0.257 C TBG 46 LK0 O37 O37 O 0 1 N N N 21.663 54.717 34.020 2.482 -1.141 1.428 O TBG 47 LK0 C35 C35 C 0 1 N N N 19.407 54.315 30.546 4.328 -3.884 -0.756 C 000 48 LK0 O41 O41 O 0 1 N N N 19.921 54.186 29.440 4.203 -3.892 -1.965 O 000 49 LK0 O36 O36 O 0 1 N N N 18.079 54.189 30.803 5.271 -4.646 -0.171 OA 000 50 LK0 C42 C42 C 0 1 N N N 17.458 53.378 29.820 6.104 -5.451 -1.046 CB 000 51 LK0 H26 H26 H 0 1 N N N 30.943 54.033 40.342 -10.453 2.073 -2.093 HB 000 52 LK0 H26A H26A H 0 0 N N N 31.409 52.884 39.043 -9.329 1.540 -3.366 HBA 000 53 LK0 H26B H26B H 0 0 N N N 30.623 54.443 38.623 -9.871 0.391 -2.119 HBB 000 54 LK0 HN23 HN23 H 0 0 N N N 27.082 52.638 38.967 -6.298 2.124 -0.241 H TBG 55 LK0 H22 H22 H 0 1 N N N 27.752 51.281 36.328 -5.261 -0.402 -1.276 HA TBG 56 LK0 H29 H29 H 0 1 N N N 27.085 48.336 38.126 -3.349 -0.653 -2.815 HG11 TBG 57 LK0 H29A H29A H 0 0 N N N 28.150 49.160 36.938 -2.396 0.775 -3.285 HG12 TBG 58 LK0 H29B H29B H 0 0 N N N 28.134 49.695 38.653 -2.401 0.227 -1.592 HG13 TBG 59 LK0 H30 H30 H 0 1 N N N 25.162 48.728 36.720 -5.942 1.959 -3.252 HG21 TBG 60 LK0 H30A H30A H 0 0 N N N 24.795 50.378 36.111 -4.505 1.740 -4.279 HG22 TBG 61 LK0 H30B H30B H 0 0 N N N 26.250 49.506 35.520 -5.431 0.323 -3.730 HG23 TBG 62 LK0 H50 H50 H 0 1 N N N 25.112 49.419 38.986 -3.092 2.562 -0.934 HG31 TBG 63 LK0 H50A H50A H 0 0 N N N 26.142 50.764 39.584 -3.139 3.048 -2.645 HG32 TBG 64 LK0 H50B H50B H 0 0 N N N 24.725 51.114 38.536 -4.576 3.267 -1.619 HG33 TBG 65 LK0 HN1 HN1 H 0 1 N N N 23.523 54.060 31.525 1.320 0.002 -1.192 HN1 02H 66 LK0 H4 H4 H 0 1 N N N 26.479 54.949 33.249 -0.390 -0.369 2.336 H4 02H 67 LK0 H4A H4A H 0 1 N N N 24.760 55.225 33.765 -0.714 -1.048 0.722 H4A 02H 68 LK0 H5 H5 H 0 1 N N N 23.835 50.925 33.832 1.232 3.199 0.683 H5 02H 69 LK0 H5A H5A H 0 1 N N N 23.790 51.311 32.076 1.279 2.489 -0.948 H5A 02H 70 LK0 H7 H7 H 0 1 N N N 25.220 54.878 35.958 -2.625 0.813 2.199 H7 02H 71 LK0 H8 H8 H 0 1 N N N 28.017 55.590 34.961 -2.748 -2.220 1.884 H8 02H 72 LK0 H8A H8A H 0 1 N N N 26.626 56.740 34.895 -2.283 -1.377 3.382 H8A 02H 73 LK0 H10 H10 H 0 1 N N N 29.416 55.889 36.690 -5.034 -2.134 1.068 H10 02H 74 LK0 H13 H13 H 0 1 N N N 25.773 57.418 39.592 -6.297 0.136 5.252 H13 02H 75 LK0 H17 H17 H 0 1 N N N 19.352 51.156 30.927 5.676 3.112 2.207 H17 02H 76 LK0 H20 H20 H 0 1 N N N 21.733 51.484 35.198 3.329 1.735 -1.907 H20 02H 77 LK0 H2 H2 H 0 1 N N N 23.407 53.266 34.375 1.541 0.888 1.635 H2 02H 78 LK0 H3 H3 H 0 1 N N N 25.689 52.458 34.153 -0.715 1.935 1.356 H3 02H 79 LK0 HN6 HN6 H 0 1 N N N 27.702 53.340 35.537 -2.822 -0.634 -0.366 HN6 02H 80 LK0 H11 H11 H 0 1 N N N 29.893 56.545 39.006 -7.410 -1.864 1.654 H11 02H 81 LK0 H12 H12 H 0 1 N N N 28.065 57.307 40.468 -8.042 -0.737 3.750 H12 02H 82 LK0 H14 H14 H 0 1 N N N 25.293 56.765 37.276 -3.921 -0.119 4.659 H14 02H 83 LK0 H16 H16 H 0 1 N N N 21.787 51.370 30.950 3.217 3.075 2.142 H16 02H 84 LK0 H19 H19 H 0 1 N N N 19.295 51.247 35.172 5.788 1.760 -1.857 H19 02H 85 LK0 H45 H45 H 0 1 N N N 17.698 49.323 31.849 7.493 3.128 2.247 H45 02H 86 LK0 H47 H47 H 0 1 N N N 13.953 50.794 32.780 11.175 2.549 0.423 H47 02H 87 LK0 H48 H48 H 0 1 N N N 14.919 52.657 34.015 10.106 1.850 -1.681 H48 02H 88 LK0 H49 H49 H 0 1 N N N 17.382 52.856 34.149 7.627 1.776 -1.821 H49 02H 89 LK0 HO51 HO51 H 0 0 N N N 25.644 52.133 31.838 -0.763 0.475 -1.153 HO51 02H 90 LK0 HN34 HN34 H 0 0 N N N 19.653 54.344 32.585 3.621 -3.106 0.964 H TBG 91 LK0 H33 H33 H 0 1 N N N 21.886 55.221 30.759 2.866 -1.915 -1.594 HA TBG 92 LK0 H39 H39 H 0 1 N N N 20.637 58.503 30.667 0.316 -2.649 1.023 HG11 TBG 93 LK0 H39A H39A H 0 0 N N N 21.543 57.213 29.806 -0.206 -4.197 0.317 HG12 TBG 94 LK0 H39B H39B H 0 0 N N N 19.811 56.971 30.221 1.403 -4.057 1.064 HG13 TBG 95 LK0 H40 H40 H 0 1 N N N 22.305 58.551 32.406 0.670 -1.880 -2.537 HG21 TBG 96 LK0 H40A H40A H 0 0 N N N 22.795 57.043 33.250 -0.633 -2.926 -1.923 HG22 TBG 97 LK0 H40B H40B H 0 0 N N N 23.225 57.286 31.522 -0.151 -1.476 -1.010 HG23 TBG 98 LK0 H43 H43 H 0 1 N N N 20.005 58.263 32.963 2.325 -4.960 -1.125 HG31 TBG 99 LK0 H43A H43A H 0 0 N N N 19.121 56.757 32.544 0.694 -4.965 -1.839 HG32 TBG 100 LK0 H43B H43B H 0 0 N N N 20.343 56.745 33.861 2.012 -4.073 -2.636 HG33 TBG 101 LK0 H42 H42 H 0 1 N N N 16.385 53.287 30.044 5.477 -6.143 -1.609 HB 000 102 LK0 H42A H42A H 0 0 N N N 17.588 53.838 28.829 6.640 -4.801 -1.738 HBA 000 103 LK0 H42B H42B H 0 0 N N N 17.919 52.379 29.824 6.820 -6.015 -0.449 HBB 000 104 # 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 LK0 N1 C32 SING N N 1 LK0 N1 C2 SING N N 2 LK0 N1 HN1 SING N N 3 LK0 C3 C4 SING N N 4 LK0 C4 C7 SING N N 5 LK0 C4 H4 SING N N 6 LK0 C4 H4A SING N N 7 LK0 C5 C15 SING N N 8 LK0 C5 C2 SING N N 9 LK0 C5 H5 SING N N 10 LK0 C5 H5A SING N N 11 LK0 C7 C8 SING N N 12 LK0 C7 N6 SING N N 13 LK0 C7 H7 SING N N 14 LK0 C8 C9 SING N N 15 LK0 C8 H8 SING N N 16 LK0 C8 H8A SING N N 17 LK0 C9 C10 DOUB Y N 18 LK0 C10 C11 SING Y N 19 LK0 C10 H10 SING N N 20 LK0 C14 C13 DOUB Y N 21 LK0 C13 C12 SING Y N 22 LK0 C13 H13 SING N N 23 LK0 C16 C15 DOUB Y N 24 LK0 C15 C20 SING Y N 25 LK0 C17 C16 SING Y N 26 LK0 C17 C18 DOUB Y N 27 LK0 C17 H17 SING N N 28 LK0 C19 C20 DOUB Y N 29 LK0 C20 H20 SING N N 30 LK0 N6 C21 SING N N 31 LK0 C21 O27 DOUB N N 32 LK0 C21 C22 SING N N 33 LK0 C22 C28 SING N N 34 LK0 C22 N23 SING N N 35 LK0 C22 H22 SING N N 36 LK0 O31 C24 DOUB N N 37 LK0 N23 C24 SING N N 38 LK0 C24 O25 SING N N 39 LK0 C26 O25 SING N N 40 LK0 C26 H26 SING N N 41 LK0 C26 H26A SING N N 42 LK0 C26 H26B SING N N 43 LK0 C30 C28 SING N N 44 LK0 C28 C29 SING N N 45 LK0 C28 C50 SING N N 46 LK0 C2 C3 SING N N 47 LK0 C2 H2 SING N N 48 LK0 O51 C3 SING N N 49 LK0 C3 H3 SING N N 50 LK0 N6 HN6 SING N N 51 LK0 C9 C14 SING Y N 52 LK0 C11 C12 DOUB Y N 53 LK0 C11 H11 SING N N 54 LK0 C12 H12 SING N N 55 LK0 C14 H14 SING N N 56 LK0 C16 H16 SING N N 57 LK0 C44 C18 SING Y N 58 LK0 C18 C19 SING Y N 59 LK0 C19 H19 SING N N 60 LK0 N23 HN23 SING N N 61 LK0 C29 H29 SING N N 62 LK0 C29 H29A SING N N 63 LK0 C29 H29B SING N N 64 LK0 C30 H30 SING N N 65 LK0 C30 H30A SING N N 66 LK0 C30 H30B SING N N 67 LK0 C33 C32 SING N N 68 LK0 C32 O37 DOUB N N 69 LK0 C33 N34 SING N N 70 LK0 C33 C38 SING N N 71 LK0 C33 H33 SING N N 72 LK0 C35 N34 SING N N 73 LK0 N34 HN34 SING N N 74 LK0 O41 C35 DOUB N N 75 LK0 C35 O36 SING N N 76 LK0 C42 O36 SING N N 77 LK0 C39 C38 SING N N 78 LK0 C38 C40 SING N N 79 LK0 C38 C43 SING N N 80 LK0 C39 H39 SING N N 81 LK0 C39 H39A SING N N 82 LK0 C39 H39B SING N N 83 LK0 C40 H40 SING N N 84 LK0 C40 H40A SING N N 85 LK0 C40 H40B SING N N 86 LK0 C42 H42 SING N N 87 LK0 C42 H42A SING N N 88 LK0 C42 H42B SING N N 89 LK0 C43 H43 SING N N 90 LK0 C43 H43A SING N N 91 LK0 C43 H43B SING N N 92 LK0 C45 C44 DOUB Y N 93 LK0 C44 C49 SING Y N 94 LK0 N46 C45 SING Y N 95 LK0 C45 H45 SING N N 96 LK0 N46 C47 DOUB Y N 97 LK0 C47 C48 SING Y N 98 LK0 C47 H47 SING N N 99 LK0 C48 C49 DOUB Y N 100 LK0 C48 H48 SING N N 101 LK0 C49 H49 SING N N 102 LK0 C50 H50 SING N N 103 LK0 C50 H50A SING N N 104 LK0 C50 H50B SING N N 105 LK0 O51 HO51 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 LK0 SMILES ACDLabs 12.01 "O=C(OC)NC(C(=O)NC(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2cccnc2)cc3)C(C)(C)C" LK0 SMILES_CANONICAL CACTVS 3.370 "COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccc(cc1)c2cccnc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C" LK0 SMILES CACTVS 3.370 "COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccc(cc1)c2cccnc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C" LK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccc(cc2)c3cccnc3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC" LK0 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccc(cc2)c3cccnc3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC" LK0 InChI InChI 1.03 ;InChI=1S/C39H53N5O7/c1-38(2,3)32(43-36(48)50-7)34(46)41-29(21-25-13-10-9-11-14-25)23-31(45)30(42-35(47)33(39(4,5)6)44-37(49)51-8)22-26-16-18-27(19-17-26)28-15-12-20-40-24-28/h9-20,24,29-33,45H,21-23H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t29-,30-,31-,32+,33+/m0/s1 ; LK0 InChIKey InChI 1.03 FOEFFFBPEIGFEX-IJLINHMISA-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 LK0 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {(5S,8S,10S,11S,14S)-8-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-[4-(pyridin-3-yl)benzyl]-2-oxa-4,7,12-triazahexadecan-14-yl}carbamate (non-preferred name)" LK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-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 LK0 "Create component" 2011-06-03 RCSB LK0 "Modify aromatic_flag" 2011-06-04 RCSB LK0 "Modify descriptor" 2011-06-04 RCSB #