data_BTJ # _chem_comp.id BTJ _chem_comp.name "N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H67 N7 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-29 _chem_comp.pdbx_modified_date 2011-09-23 _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 990.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BTJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3T8V _chem_comp.pdbx_subcomponent_list ? _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 BTJ C1 C1 C 0 1 N N N 17.181 10.160 9.102 -4.409 4.024 -2.153 C1 BTJ 1 BTJ N1 N1 N 0 1 N N N 17.700 8.533 11.665 -4.089 1.212 -3.149 N1 BTJ 2 BTJ O1 O1 O 0 1 N N N 17.512 10.588 12.418 -5.300 0.845 -1.327 O1 BTJ 3 BTJ C2 C2 C 0 1 N N S 16.417 10.212 10.375 -5.543 3.002 -2.254 C2 BTJ 4 BTJ N2 N2 N 0 1 N N N 15.361 3.768 18.232 4.162 2.021 -1.582 N2 BTJ 5 BTJ O2 O2 O 0 1 N N N 16.637 7.432 13.724 -1.447 0.541 -4.120 O2 BTJ 6 BTJ C3 C3 C 0 1 N N N 17.290 9.839 11.630 -4.969 1.609 -2.209 C3 BTJ 7 BTJ O3 O3 O 0 1 N N N 15.007 6.678 15.958 1.356 1.025 -3.707 O3 BTJ 8 BTJ C4 C4 C 0 1 N N N 18.674 7.890 12.517 -3.531 -0.142 -3.105 C4 BTJ 9 BTJ O4 O4 O 0 1 N N N 17.063 5.408 17.954 2.668 0.382 -1.548 O4 BTJ 10 BTJ C5 C5 C 0 1 N N N 18.008 7.751 13.837 -2.566 -0.334 -4.277 C5 BTJ 11 BTJ N5 N5 N 0 1 N N N 15.343 11.202 10.435 -6.467 3.186 -1.133 N5 BTJ 12 BTJ C6 C6 C 0 1 N N N 16.347 6.144 14.083 -0.479 0.440 -5.167 C6 BTJ 13 BTJ N6 N6 N 0 1 N N N 11.696 11.949 12.385 -9.898 2.661 -1.125 N6 BTJ 14 BTJ C7 C7 C 0 1 N N N 14.995 6.027 14.750 0.668 1.416 -4.897 C7 BTJ 15 BTJ C8 C8 C 0 1 N N N 14.987 6.137 17.315 2.451 1.875 -3.363 C8 BTJ 16 BTJ C9 C9 C 0 1 N N N 15.909 5.074 17.853 3.101 1.371 -2.099 C9 BTJ 17 BTJ O9 O9 O 0 1 N N N 14.400 9.879 11.720 -7.580 4.767 -2.221 O9 BTJ 18 BTJ C10 C10 C 0 1 N N S 14.854 3.295 19.588 4.793 1.531 -0.354 C10 BTJ 19 BTJ O10 O10 O 0 1 N N N 12.230 11.229 18.731 -12.997 -1.574 2.274 O10 BTJ 20 BTJ C11 C11 C 0 1 N N N 15.745 2.466 20.403 5.492 2.672 0.341 C11 BTJ 21 BTJ O11 O11 O 0 1 N N N 13.140 12.717 10.353 -9.283 5.380 -0.343 O11 BTJ 22 BTJ C25 C25 C 0 1 N N N 13.467 2.870 20.024 5.813 0.445 -0.702 C25 BTJ 23 BTJ C39 C39 C 0 1 N N N 14.513 10.986 11.186 -7.456 4.098 -1.217 C39 BTJ 24 BTJ C40 C40 C 0 1 N N S 13.822 12.262 11.321 -8.407 4.287 -0.063 C40 BTJ 25 BTJ C41 C41 C 0 1 N N R 13.025 12.051 12.468 -9.229 3.012 0.135 C41 BTJ 26 BTJ C42 C42 C 0 1 N N N 13.332 13.021 13.550 -10.279 3.246 1.223 C42 BTJ 27 BTJ C43 C43 C 0 1 Y N N 13.021 12.513 14.980 -11.006 1.956 1.504 C43 BTJ 28 BTJ C44 C44 C 0 1 Y N N 12.893 13.322 15.991 -12.145 1.636 0.789 C44 BTJ 29 BTJ C45 C45 C 0 1 Y N N 12.620 12.721 17.186 -12.814 0.455 1.045 C45 BTJ 30 BTJ C46 C46 C 0 1 Y N N 12.508 11.446 17.554 -12.341 -0.411 2.020 C46 BTJ 31 BTJ C47 C47 C 0 1 Y N N 12.588 10.640 16.648 -11.198 -0.088 2.736 C47 BTJ 32 BTJ C48 C48 C 0 1 Y N N 12.812 11.147 15.423 -10.530 1.092 2.473 C48 BTJ 33 BTJ C49 C49 C 0 1 N N N 11.927 10.096 19.465 -12.453 -2.417 3.292 C49 BTJ 34 BTJ C50 C50 C 0 1 Y N N 13.236 9.366 19.694 -13.308 -3.650 3.432 C50 BTJ 35 BTJ C51 C51 C 0 1 Y N N 13.337 7.902 19.805 -13.029 -4.774 2.676 C51 BTJ 36 BTJ C52 C52 C 0 1 Y N N 14.552 7.347 20.175 -13.813 -5.905 2.804 C52 BTJ 37 BTJ C53 C53 C 0 1 Y N N 15.687 8.162 20.400 -14.875 -5.913 3.689 C53 BTJ 38 BTJ C54 C54 C 0 1 Y N N 15.579 9.552 20.300 -15.153 -4.790 4.445 C54 BTJ 39 BTJ C55 C55 C 0 1 Y N N 14.460 10.159 19.925 -14.367 -3.661 4.320 C55 BTJ 40 BTJ N3 N3 N 0 1 N N N ? ? ? 6.146 2.456 1.499 N3 BTJ 41 BTJ O6 O6 O 0 1 N N N ? ? ? 5.465 3.784 -0.142 O6 BTJ 42 BTJ C26 C26 C 0 1 N N N ? ? ? 6.825 3.564 2.174 C26 BTJ 43 BTJ C24 C24 C 0 1 N N N ? ? ? 5.838 4.307 3.038 C24 BTJ 44 BTJ O7 O7 O 0 1 N N N ? ? ? 4.681 3.945 3.085 O7 BTJ 45 BTJ N4 N4 N 0 1 N N N ? ? ? 6.241 5.372 3.758 N4 BTJ 46 BTJ C27 C27 C 0 1 N N N ? ? ? 7.954 3.014 3.048 C27 BTJ 47 BTJ C28 C28 C 0 1 N N N ? ? ? 9.019 2.369 2.159 C28 BTJ 48 BTJ C29 C29 C 0 1 N N N ? ? ? 10.148 1.819 3.033 C29 BTJ 49 BTJ C30 C30 C 0 1 N N N ? ? ? 11.213 1.174 2.143 C30 BTJ 50 BTJ N7 N7 N 0 1 N N N ? ? ? 12.294 0.647 2.980 N7 BTJ 51 BTJ C32 C32 C 0 1 N N N ? ? ? 13.349 0.031 2.409 C32 BTJ 52 BTJ C31 C31 C 0 1 N N N ? ? ? 14.461 -0.510 3.270 C31 BTJ 53 BTJ C33 C33 C 0 1 N N N ? ? ? 15.526 -1.156 2.381 C33 BTJ 54 BTJ O8 O8 O 0 1 N N N ? ? ? 13.402 -0.087 1.204 O8 BTJ 55 BTJ C34 C34 C 0 1 N N N ? ? ? 16.655 -1.706 3.254 C34 BTJ 56 BTJ C35 C35 C 0 1 N N N ? ? ? 17.679 -2.326 2.399 C35 BTJ 57 BTJ C36 C36 C 0 1 N N N ? ? ? 18.496 -2.822 1.716 C36 BTJ 58 BTJ H1 H1 H 0 1 N N N 17.958 9.384 9.171 -3.721 3.887 -2.987 H1 BTJ 59 BTJ H1A H1A H 0 1 N N N 16.497 9.921 8.274 -4.823 5.031 -2.185 H1A BTJ 60 BTJ H31 H31 H 0 1 N N N 17.653 11.136 8.918 -3.874 3.881 -1.214 H31 BTJ 61 BTJ HN1 HN1 H 0 1 N N N 17.258 7.932 10.999 -3.824 1.823 -3.854 HN1 BTJ 62 BTJ H56 H56 H 0 1 N N N 15.717 9.364 10.413 -6.078 3.144 -3.193 H56 BTJ 63 BTJ HN2 HN2 H 0 1 N N N 15.313 3.092 17.496 4.509 2.812 -2.023 HN2 BTJ 64 BTJ H4 H4 H 0 1 N N N 18.958 6.906 12.115 -2.997 -0.285 -2.167 H4 BTJ 65 BTJ H4A H4A H 0 1 N N N 19.586 8.500 12.600 -4.339 -0.870 -3.178 H4A BTJ 66 BTJ H5 H5 H 0 1 N N N 18.099 8.706 14.375 -3.078 -0.105 -5.211 H5 BTJ 67 BTJ H5A H5A H 0 1 N N N 18.507 6.945 14.395 -2.219 -1.367 -4.296 H5A BTJ 68 BTJ HN5 HN5 H 0 1 N N N 15.337 12.016 9.855 -6.368 2.651 -0.329 HN5 BTJ 69 BTJ H6 H6 H 0 1 N N N 16.346 5.520 13.177 -0.090 -0.577 -5.205 H6 BTJ 70 BTJ H6A H6A H 0 1 N N N 17.116 5.795 14.787 -0.948 0.685 -6.120 H6A BTJ 71 BTJ HN6 HN6 H 0 1 N N N 11.315 11.802 13.298 -10.516 3.400 -1.424 HN6 BTJ 72 BTJ HN6A HN6A H 0 0 N N N 11.321 12.791 11.998 -9.225 2.439 -1.842 HN6A BTJ 73 BTJ H7 H7 H 0 1 N N N 14.230 6.479 14.102 0.267 2.422 -4.770 H7 BTJ 74 BTJ H7A H7A H 0 1 N N N 14.761 4.964 14.913 1.361 1.404 -5.738 H7A BTJ 75 BTJ H8 H8 H 0 1 N N N 15.171 7.009 17.959 3.182 1.872 -4.172 H8 BTJ 76 BTJ H8A H8A H 0 1 N N N 13.981 5.705 17.422 2.088 2.890 -3.205 H8A BTJ 77 BTJ H20 H20 H 0 1 N N N 14.802 4.390 19.682 4.031 1.116 0.306 H20 BTJ 78 BTJ HO11 HO11 H 0 0 N N N 12.756 13.550 10.599 -9.820 5.261 -1.138 HO11 BTJ 79 BTJ H40 H40 H 0 1 N N N 14.575 13.062 11.373 -7.840 4.499 0.844 H40 BTJ 80 BTJ H41 H41 H 0 1 N N N 13.344 11.019 12.675 -8.569 2.198 0.435 H41 BTJ 81 BTJ H42 H42 H 0 1 N N N 14.407 13.250 13.501 -9.788 3.592 2.132 H42 BTJ 82 BTJ H42A H42A H 0 0 N N N 12.727 13.923 13.375 -10.991 3.998 0.885 H42A BTJ 83 BTJ H44 H44 H 0 1 N N N 12.995 14.393 15.892 -12.513 2.311 0.030 H44 BTJ 84 BTJ H45 H45 H 0 1 N N N 12.464 13.419 17.995 -13.704 0.206 0.486 H45 BTJ 85 BTJ H47 H47 H 0 1 N N N 12.485 9.578 16.817 -10.828 -0.761 3.496 H47 BTJ 86 BTJ H48 H48 H 0 1 N N N 12.841 10.411 14.633 -9.637 1.342 3.027 H48 BTJ 87 BTJ H49 H49 H 0 1 N N N 11.468 10.372 20.426 -11.439 -2.707 3.019 H49 BTJ 88 BTJ H49A H49A H 0 0 N N N 11.222 9.457 18.912 -12.436 -1.878 4.239 H49A BTJ 89 BTJ H51 H51 H 0 1 N N N 12.482 7.273 19.602 -12.200 -4.767 1.985 H51 BTJ 90 BTJ H52 H52 H 0 1 N N N 14.634 6.277 20.293 -13.596 -6.782 2.213 H52 BTJ 91 BTJ H53 H53 H 0 1 N N N 16.636 7.710 20.649 -15.487 -6.797 3.789 H53 BTJ 92 BTJ H54 H54 H 0 1 N N N 16.442 10.157 20.538 -15.983 -4.797 5.137 H54 BTJ 93 BTJ H55 H55 H 0 1 N N N 14.445 11.230 19.789 -14.582 -2.784 4.914 H55 BTJ 94 BTJ H46 H46 H 0 1 N N N ? ? ? 6.168 1.566 1.886 H46 BTJ 95 BTJ H471 H471 H 0 0 N N N ? ? ? 7.240 4.244 1.430 H471 BTJ 96 BTJ H481 H481 H 0 0 N N N ? ? ? 7.166 5.661 3.721 H481 BTJ 97 BTJ H491 H491 H 0 0 N N N ? ? ? 5.606 5.850 4.314 H491 BTJ 98 BTJ H50 H50 H 0 1 N N N ? ? ? 8.402 3.829 3.618 H50 BTJ 99 BTJ H511 H511 H 0 0 N N N ? ? ? 7.553 2.268 3.734 H511 BTJ 100 BTJ H521 H521 H 0 0 N N N ? ? ? 8.572 1.555 1.589 H521 BTJ 101 BTJ H531 H531 H 0 0 N N N ? ? ? 9.421 3.115 1.473 H531 BTJ 102 BTJ H541 H541 H 0 0 N N N ? ? ? 10.596 2.633 3.603 H541 BTJ 103 BTJ H551 H551 H 0 0 N N N ? ? ? 9.747 1.073 3.718 H551 BTJ 104 BTJ H561 H561 H 0 0 N N N ? ? ? 10.766 0.360 1.573 H561 BTJ 105 BTJ H57 H57 H 0 1 N N N ? ? ? 11.615 1.920 1.458 H57 BTJ 106 BTJ H58 H58 H 0 1 N N N ? ? ? 12.252 0.742 3.944 H58 BTJ 107 BTJ H59 H59 H 0 1 N N N ? ? ? 14.908 0.304 3.840 H59 BTJ 108 BTJ H60 H60 H 0 1 N N N ? ? ? 14.059 -1.257 3.956 H60 BTJ 109 BTJ H61 H61 H 0 1 N N N ? ? ? 15.078 -1.970 1.810 H61 BTJ 110 BTJ H62 H62 H 0 1 N N N ? ? ? 15.927 -0.410 1.695 H62 BTJ 111 BTJ H63 H63 H 0 1 N N N ? ? ? 17.103 -0.892 3.825 H63 BTJ 112 BTJ H64 H64 H 0 1 N N N ? ? ? 16.253 -2.452 3.940 H64 BTJ 113 BTJ H65 H65 H 0 1 N N N ? ? ? 19.227 -3.264 1.106 H65 BTJ 114 BTJ C12 C12 C 0 1 Y N N ? ? ? 5.098 -0.746 -1.286 C12 BTJ 115 BTJ C13 C13 C 0 1 Y N N ? ? ? 4.892 -0.825 -2.652 C13 BTJ 116 BTJ C14 C14 C 0 1 Y N N ? ? ? 4.238 -1.913 -3.192 C14 BTJ 117 BTJ C15 C15 C 0 1 Y N N ? ? ? 3.784 -2.936 -2.357 C15 BTJ 118 BTJ C16 C16 C 0 1 Y N N ? ? ? 3.996 -2.850 -0.979 C16 BTJ 119 BTJ C17 C17 C 0 1 Y N N ? ? ? 4.656 -1.760 -0.453 C17 BTJ 120 BTJ C18 C18 C 0 1 N N N ? ? ? 3.083 -4.104 -2.929 C18 BTJ 121 BTJ C19 C19 C 0 1 Y N N ? ? ? 3.250 -5.439 -2.317 C19 BTJ 122 BTJ C20 C20 C 0 1 Y N N ? ? ? 2.471 -6.513 -2.752 C20 BTJ 123 BTJ C21 C21 C 0 1 Y N N ? ? ? 2.632 -7.756 -2.177 C21 BTJ 124 BTJ C22 C22 C 0 1 Y N N ? ? ? 3.563 -7.940 -1.169 C22 BTJ 125 BTJ C23 C23 C 0 1 Y N N ? ? ? 4.338 -6.880 -0.732 C23 BTJ 126 BTJ C37 C37 C 0 1 Y N N ? ? ? 4.192 -5.633 -1.303 C37 BTJ 127 BTJ O5 O5 O 0 1 N N N ? ? ? 2.368 -3.968 -3.902 O5 BTJ 128 BTJ H571 H571 H 0 0 N N N 13.520 1.924 20.582 6.524 0.835 -1.431 H571 BTJ 129 BTJ H581 H581 H 0 0 N N N 13.022 3.640 20.671 6.345 0.144 0.200 H581 BTJ 130 BTJ H591 H591 H 0 0 N N N ? ? ? 5.243 -0.033 -3.296 H591 BTJ 131 BTJ H601 H601 H 0 0 N N N ? ? ? 4.078 -1.973 -4.258 H601 BTJ 132 BTJ H611 H611 H 0 0 N N N ? ? ? 3.647 -3.638 -0.328 H611 BTJ 133 BTJ H621 H621 H 0 0 N N N ? ? ? 4.820 -1.692 0.612 H621 BTJ 134 BTJ H631 H631 H 0 0 N N N ? ? ? 1.744 -6.371 -3.538 H631 BTJ 135 BTJ H641 H641 H 0 0 N N N ? ? ? 2.030 -8.587 -2.512 H641 BTJ 136 BTJ H651 H651 H 0 0 N N N ? ? ? 3.684 -8.915 -0.721 H651 BTJ 137 BTJ H66 H66 H 0 1 N N N ? ? ? 5.061 -7.030 0.056 H66 BTJ 138 BTJ H67 H67 H 0 1 N N N ? ? ? 4.797 -4.806 -0.961 H67 BTJ 139 # 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 BTJ C1 C2 SING N N 1 BTJ C1 H1 SING N N 2 BTJ C1 H1A SING N N 3 BTJ C1 H31 SING N N 4 BTJ N1 C4 SING N N 5 BTJ N1 HN1 SING N N 6 BTJ C2 N5 SING N N 7 BTJ C2 C3 SING N N 8 BTJ C2 H56 SING N N 9 BTJ N2 C10 SING N N 10 BTJ N2 HN2 SING N N 11 BTJ O2 C5 SING N N 12 BTJ O2 C6 SING N N 13 BTJ C3 N1 SING N N 14 BTJ C3 O1 DOUB N N 15 BTJ O3 C8 SING N N 16 BTJ C4 C5 SING N N 17 BTJ C4 H4 SING N N 18 BTJ C4 H4A SING N N 19 BTJ C5 H5 SING N N 20 BTJ C5 H5A SING N N 21 BTJ N5 C39 SING N N 22 BTJ N5 HN5 SING N N 23 BTJ C6 C7 SING N N 24 BTJ C6 H6 SING N N 25 BTJ C6 H6A SING N N 26 BTJ N6 C41 SING N N 27 BTJ N6 HN6 SING N N 28 BTJ N6 HN6A SING N N 29 BTJ C7 O3 SING N N 30 BTJ C7 H7 SING N N 31 BTJ C7 H7A SING N N 32 BTJ C8 C9 SING N N 33 BTJ C8 H8 SING N N 34 BTJ C8 H8A SING N N 35 BTJ C9 N2 SING N N 36 BTJ C9 O4 DOUB N N 37 BTJ C10 C25 SING N N 38 BTJ C10 C11 SING N N 39 BTJ C10 H20 SING N N 40 BTJ O10 C49 SING N N 41 BTJ C11 N3 SING N N 42 BTJ C11 O6 DOUB N N 43 BTJ O11 C40 SING N N 44 BTJ O11 HO11 SING N N 45 BTJ C25 C12 SING N N 46 BTJ C39 O9 DOUB N N 47 BTJ C39 C40 SING N N 48 BTJ C40 C41 SING N N 49 BTJ C40 H40 SING N N 50 BTJ C41 C42 SING N N 51 BTJ C41 H41 SING N N 52 BTJ C42 C43 SING N N 53 BTJ C42 H42 SING N N 54 BTJ C42 H42A SING N N 55 BTJ C43 C48 DOUB Y N 56 BTJ C43 C44 SING Y N 57 BTJ C44 C45 DOUB Y N 58 BTJ C44 H44 SING N N 59 BTJ C45 C46 SING Y N 60 BTJ C45 H45 SING N N 61 BTJ C46 O10 SING N N 62 BTJ C47 C46 DOUB Y N 63 BTJ C47 H47 SING N N 64 BTJ C48 C47 SING Y N 65 BTJ C48 H48 SING N N 66 BTJ C49 C50 SING N N 67 BTJ C49 H49 SING N N 68 BTJ C49 H49A SING N N 69 BTJ C50 C51 DOUB Y N 70 BTJ C50 C55 SING Y N 71 BTJ C51 C52 SING Y N 72 BTJ C51 H51 SING N N 73 BTJ C52 C53 DOUB Y N 74 BTJ C52 H52 SING N N 75 BTJ C53 H53 SING N N 76 BTJ C54 C53 SING Y N 77 BTJ C54 H54 SING N N 78 BTJ C55 C54 DOUB Y N 79 BTJ C55 H55 SING N N 80 BTJ N3 C26 SING N N 81 BTJ N3 H46 SING N N 82 BTJ C26 C24 SING N N 83 BTJ C26 C27 SING N N 84 BTJ C26 H471 SING N N 85 BTJ C24 O7 DOUB N N 86 BTJ C24 N4 SING N N 87 BTJ N4 H481 SING N N 88 BTJ N4 H491 SING N N 89 BTJ C27 C28 SING N N 90 BTJ C27 H50 SING N N 91 BTJ C27 H511 SING N N 92 BTJ C28 C29 SING N N 93 BTJ C28 H521 SING N N 94 BTJ C28 H531 SING N N 95 BTJ C29 C30 SING N N 96 BTJ C29 H541 SING N N 97 BTJ C29 H551 SING N N 98 BTJ C30 N7 SING N N 99 BTJ C30 H561 SING N N 100 BTJ C30 H57 SING N N 101 BTJ N7 C32 SING N N 102 BTJ N7 H58 SING N N 103 BTJ C32 C31 SING N N 104 BTJ C32 O8 DOUB N N 105 BTJ C31 C33 SING N N 106 BTJ C31 H59 SING N N 107 BTJ C31 H60 SING N N 108 BTJ C33 C34 SING N N 109 BTJ C33 H61 SING N N 110 BTJ C33 H62 SING N N 111 BTJ C34 C35 SING N N 112 BTJ C34 H63 SING N N 113 BTJ C34 H64 SING N N 114 BTJ C35 C36 TRIP N N 115 BTJ C36 H65 SING N N 116 BTJ C12 C13 SING Y N 117 BTJ C13 C14 DOUB Y N 118 BTJ C14 C15 SING Y N 119 BTJ C15 C16 DOUB Y N 120 BTJ C15 C18 SING N N 121 BTJ C16 C17 SING Y N 122 BTJ C17 C12 DOUB Y N 123 BTJ C18 C19 SING N N 124 BTJ C18 O5 DOUB N N 125 BTJ C19 C20 SING Y N 126 BTJ C20 C21 DOUB Y N 127 BTJ C21 C22 SING Y N 128 BTJ C22 C23 DOUB Y N 129 BTJ C23 C37 SING Y N 130 BTJ C37 C19 DOUB Y N 131 BTJ C25 H571 SING N N 132 BTJ C25 H581 SING N N 133 BTJ C13 H591 SING N N 134 BTJ C14 H601 SING N N 135 BTJ C16 H611 SING N N 136 BTJ C17 H621 SING N N 137 BTJ C20 H631 SING N N 138 BTJ C21 H641 SING N N 139 BTJ C22 H651 SING N N 140 BTJ C23 H66 SING N N 141 BTJ C37 H67 SING N N 142 # 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 BTJ SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4ccc(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C" BTJ InChI InChI 1.03 ;InChI=1S/C54H67N7O11/c1-3-4-7-19-47(62)57-28-13-12-18-45(51(56)66)61-53(68)46(34-39-20-24-42(25-21-39)49(64)41-16-10-6-11-17-41)60-48(63)36-71-32-31-70-30-29-58-52(67)37(2)59-54(69)50(65)44(55)33-38-22-26-43(27-23-38)72-35-40-14-8-5-9-15-40/h1,5-6,8-11,14-17,20-27,37,44-46,50,65H,4,7,12-13,18-19,28-36,55H2,2H3,(H2,56,66)(H,57,62)(H,58,67)(H,59,69)(H,60,63)(H,61,68)/t37-,44+,45?,46+,50+/m0/s1 ; BTJ InChIKey InChI 1.03 LWTJZKFAFDMVBX-QYMMKXOHSA-N BTJ SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O" BTJ SMILES CACTVS 3.370 "C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[CH](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O" BTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@@H](C(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)[C@H]([C@@H](Cc3ccc(cc3)OCc4ccccc4)N)O" BTJ SMILES "OpenEye OEToolkits" 1.7.2 "CC(C(=O)NCCOCCOCC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)C(C(Cc3ccc(cc3)OCc4ccccc4)N)O" # 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 BTJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-{2-[(N-{(2R,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide" BTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-phenylmethoxyphenyl)butanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethanoylamino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]amino]-6-(hex-5-ynoylamino)hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BTJ "Create component" 2011-08-29 PDBJ BTJ "Other modification" 2011-09-15 PDBJ #