data_DGZ # _chem_comp.id DGZ _chem_comp.name "N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H67 N7 O10" _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 1010.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DGZ _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 3T8W _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 DGZ C1 C1 C 0 1 N N N 76.563 62.742 32.084 3.395 -12.030 -3.795 C1 DGZ 1 DGZ N1 N1 N 0 1 N N N 83.231 63.805 30.361 6.351 -6.731 0.112 N1 DGZ 2 DGZ O1 O1 O 0 1 N N N 82.470 62.525 32.046 4.326 -7.260 -0.622 O1 DGZ 3 DGZ C2 C2 C 0 1 N N N 77.474 63.651 31.778 4.282 -11.471 -3.268 C2 DGZ 4 DGZ N2 N2 N 0 1 N N N 89.382 62.500 28.333 6.606 -0.607 2.500 N2 DGZ 5 DGZ O2 O2 O 0 1 N N N 89.829 60.472 29.205 5.240 0.353 3.961 O2 DGZ 6 DGZ C3 C3 C 0 1 N N N 78.799 63.245 31.173 5.395 -10.770 -2.607 C3 DGZ 7 DGZ N3 N3 N 0 1 N N N 91.627 63.614 29.495 4.153 2.148 2.387 N3 DGZ 8 DGZ O3 O3 O 0 1 N N N 87.503 66.115 34.546 3.520 6.201 -2.872 O3 DGZ 9 DGZ C4 C4 C 0 1 N N N 79.937 63.683 32.091 4.868 -9.508 -1.922 C4 DGZ 10 DGZ N4 N4 N 0 1 N N N 88.996 70.376 30.547 -3.724 2.834 -0.559 N4 DGZ 11 DGZ O4 O4 O 0 1 N N N 92.597 63.431 27.493 3.193 2.509 0.420 O4 DGZ 12 DGZ C5 C5 C 0 1 N N N 81.077 64.329 31.305 6.025 -8.779 -1.235 C5 DGZ 13 DGZ N5 N5 N 0 1 N N N 88.886 73.729 30.932 -6.008 -0.038 -0.170 N5 DGZ 14 DGZ O5 O5 O 0 1 N N N 93.138 66.119 29.547 1.297 4.111 1.215 O5 DGZ 15 DGZ C6 C6 C 0 1 N N N 82.322 63.463 31.275 5.505 -7.536 -0.560 C6 DGZ 16 DGZ N6 N6 N 0 1 N N N 84.725 75.840 30.211 -9.081 -0.296 -1.761 N6 DGZ 17 DGZ O6 O6 O 0 1 N N N 90.631 68.258 31.132 -1.296 4.309 -0.008 O6 DGZ 18 DGZ C7 C7 C 0 1 N N N 84.497 63.124 30.156 5.846 -5.522 0.769 C7 DGZ 19 DGZ N7 N7 N 0 1 N N N 89.349 61.895 25.512 8.834 -1.564 5.282 N7 DGZ 20 DGZ O7 O7 O 0 1 N N N 88.679 71.441 32.506 -4.343 1.124 -1.829 O7 DGZ 21 DGZ C8 C8 C 0 1 N N N 85.084 63.450 28.785 7.003 -4.793 1.455 C8 DGZ 22 DGZ O8 O8 O 0 1 N N N 87.690 73.293 29.052 -7.717 0.264 1.212 O8 DGZ 23 DGZ C9 C9 C 0 1 N N N 86.594 63.658 28.834 6.476 -3.531 2.141 C9 DGZ 24 DGZ O9 O9 O 0 1 N N N 87.402 76.122 29.462 -9.042 -1.910 0.643 O9 DGZ 25 DGZ C10 C10 C 0 1 N N N 87.241 63.302 27.499 7.633 -2.802 2.827 C10 DGZ 26 DGZ O10 O10 O 0 1 N N N 87.734 60.443 26.042 8.562 0.244 4.025 O10 DGZ 27 DGZ C11 C11 C 0 1 N N S 88.165 62.099 27.651 7.105 -1.540 3.513 C11 DGZ 28 DGZ C12 C12 C 0 1 N N N 90.118 61.652 29.054 5.669 0.305 2.828 C12 DGZ 29 DGZ C13 C13 C 0 1 N N S 91.340 62.201 29.742 5.156 1.265 1.786 C13 DGZ 30 DGZ C14 C14 C 0 1 N N N 91.159 61.972 31.246 6.317 2.104 1.249 C14 DGZ 31 DGZ C15 C15 C 0 1 Y N N 90.128 62.935 31.813 5.827 2.977 0.122 C15 DGZ 32 DGZ C16 C16 C 0 1 Y N N 88.780 62.569 31.925 5.340 4.244 0.394 C16 DGZ 33 DGZ C17 C17 C 0 1 Y N N 87.844 63.480 32.425 4.891 5.048 -0.632 C17 DGZ 34 DGZ C18 C18 C 0 1 Y N N 88.257 64.757 32.814 4.928 4.582 -1.949 C18 DGZ 35 DGZ C19 C19 C 0 1 N N N 87.299 65.748 33.402 4.448 5.438 -3.053 C19 DGZ 36 DGZ C20 C20 C 0 1 Y N N 86.134 66.291 32.614 5.098 5.366 -4.378 C20 DGZ 37 DGZ C21 C21 C 0 1 Y N N 84.910 66.558 33.241 4.552 6.054 -5.465 C21 DGZ 38 DGZ C22 C22 C 0 1 Y N N 83.817 67.045 32.518 5.163 5.982 -6.699 C22 DGZ 39 DGZ C23 C23 C 0 1 Y N N 83.968 67.321 31.158 6.315 5.232 -6.862 C23 DGZ 40 DGZ C24 C24 C 0 1 Y N N 85.191 67.079 30.529 6.861 4.549 -5.790 C24 DGZ 41 DGZ C25 C25 C 0 1 Y N N 86.272 66.566 31.253 6.264 4.616 -4.549 C25 DGZ 42 DGZ C26 C26 C 0 1 Y N N 89.601 65.115 32.722 5.421 3.302 -2.216 C26 DGZ 43 DGZ C27 C27 C 0 1 Y N N 90.533 64.213 32.212 5.872 2.511 -1.180 C27 DGZ 44 DGZ C28 C28 C 0 1 N N N 92.237 64.123 28.429 3.210 2.722 1.613 C28 DGZ 45 DGZ C29 C29 C 0 1 N N N 92.433 65.632 28.402 2.178 3.630 2.232 C29 DGZ 46 DGZ C30 C30 C 0 1 N N N 92.288 66.617 30.579 0.275 4.986 1.699 C30 DGZ 47 DGZ C31 C31 C 0 1 N N N 91.490 67.817 30.090 -0.604 5.437 0.531 C31 DGZ 48 DGZ C32 C32 C 0 1 N N N 89.284 67.926 30.812 -2.149 4.623 -1.110 C32 DGZ 49 DGZ C33 C33 C 0 1 N N N 88.357 69.131 30.938 -2.835 3.347 -1.604 C33 DGZ 50 DGZ C34 C34 C 0 1 N N N 89.125 71.413 31.370 -4.437 1.711 -0.772 C34 DGZ 51 DGZ C35 C35 C 0 1 N N S 89.795 72.622 30.790 -5.352 1.183 0.303 C35 DGZ 52 DGZ C36 C36 C 0 1 N N N 91.116 72.922 31.488 -4.536 0.870 1.559 C36 DGZ 53 DGZ C37 C37 C 0 1 Y N N 92.191 72.022 30.927 -5.464 0.460 2.672 C37 DGZ 54 DGZ C38 C38 C 0 1 Y N N 92.328 71.851 29.542 -5.794 -0.884 2.831 C38 DGZ 55 DGZ C39 C39 C 0 1 Y N N 93.297 70.979 29.045 -6.630 -1.289 3.826 C39 DGZ 56 DGZ C40 C40 C 0 1 Y N N 94.169 70.334 29.920 -7.170 -0.338 4.709 C40 DGZ 57 DGZ C41 C41 C 0 1 Y N N 95.151 69.473 29.414 -8.036 -0.717 5.749 C41 DGZ 58 DGZ C42 C42 C 0 1 Y N N 96.007 68.800 30.290 -8.540 0.231 6.585 C42 DGZ 59 DGZ C43 C43 C 0 1 Y N N 95.893 68.999 31.671 -8.210 1.576 6.426 C43 DGZ 60 DGZ C44 C44 C 0 1 Y N N 94.892 69.835 32.179 -7.375 1.980 5.431 C44 DGZ 61 DGZ C45 C45 C 0 1 Y N N 94.040 70.516 31.305 -6.834 1.029 4.548 C45 DGZ 62 DGZ C46 C46 C 0 1 Y N N 93.057 71.374 31.808 -5.964 1.408 3.512 C46 DGZ 63 DGZ C47 C47 C 0 1 N N N 87.892 73.934 30.073 -7.194 -0.411 0.351 C47 DGZ 64 DGZ C48 C48 C 0 1 N N S 87.031 75.102 30.391 -7.869 -1.668 -0.135 C48 DGZ 65 DGZ C49 C49 C 0 1 N N R 85.564 74.668 30.332 -8.257 -1.502 -1.606 C49 DGZ 66 DGZ C50 C50 C 0 1 N N N 85.218 74.013 31.667 -9.051 -2.726 -2.065 C50 DGZ 67 DGZ C51 C51 C 0 1 Y N N 84.213 72.892 31.531 -9.328 -2.620 -3.542 C51 DGZ 68 DGZ C52 C52 C 0 1 Y N N 83.006 72.947 32.245 -8.432 -3.148 -4.453 C52 DGZ 69 DGZ C53 C53 C 0 1 Y N N 82.084 71.888 32.163 -8.686 -3.051 -5.808 C53 DGZ 70 DGZ C54 C54 C 0 1 Y N N 82.382 70.776 31.370 -9.835 -2.426 -6.253 C54 DGZ 71 DGZ C55 C55 C 0 1 Y N N 83.607 70.703 30.691 -10.732 -1.899 -5.343 C55 DGZ 72 DGZ C56 C56 C 0 1 Y N N 84.519 71.763 30.762 -10.481 -2.000 -3.987 C56 DGZ 73 DGZ C57 C57 C 0 1 N N N 88.407 61.421 26.332 8.219 -0.888 4.291 C57 DGZ 74 DGZ H1 H1 H 0 1 N N N 75.833 62.014 32.329 2.601 -12.530 -4.266 H1 DGZ 75 DGZ HN1 HN1 H 0 1 N N N 83.026 64.588 29.774 7.294 -6.953 0.165 HN1 DGZ 76 DGZ HN2 HN2 H 0 1 N N N 89.681 63.451 28.259 6.950 -0.645 1.594 HN2 DGZ 77 DGZ H3 H3 H 0 1 N N N 78.826 62.152 31.052 5.847 -11.426 -1.863 H3 DGZ 78 DGZ H3A H3A H 0 1 N N N 78.915 63.726 30.191 6.143 -10.494 -3.351 H3A DGZ 79 DGZ HN3 HN3 H 0 1 N N N 91.335 64.262 30.198 4.167 2.318 3.342 HN3 DGZ 80 DGZ H4 H4 H 0 1 N N N 79.547 64.414 32.814 4.416 -8.852 -2.666 H4 DGZ 81 DGZ H4A H4A H 0 1 N N N 80.327 62.800 32.618 4.120 -9.783 -1.179 H4A DGZ 82 DGZ HN4 HN4 H 0 1 N N N 89.355 70.457 29.617 -3.800 3.303 0.287 HN4 DGZ 83 DGZ H5 H5 H 0 1 N N N 80.740 64.491 30.271 6.477 -9.435 -0.491 H5 DGZ 84 DGZ H5A H5A H 0 1 N N N 81.330 65.288 31.781 6.773 -8.503 -1.979 H5A DGZ 85 DGZ HN5 HN5 H 0 1 N N N 89.005 74.361 31.698 -5.589 -0.579 -0.858 HN5 DGZ 86 DGZ HN6 HN6 H 0 1 N N N 83.765 75.561 30.172 -9.297 -0.128 -2.733 HN6 DGZ 87 DGZ HN6A HN6A H 0 0 N N N 84.867 76.435 31.002 -9.924 -0.361 -1.210 HN6A DGZ 88 DGZ H7 H7 H 0 1 N N N 85.205 63.448 30.933 5.394 -4.866 0.024 H7 DGZ 89 DGZ H7A H7A H 0 1 N N N 84.333 62.038 30.224 5.098 -5.798 1.512 H7A DGZ 90 DGZ HN7 HN7 H 0 1 N N N 89.519 61.448 24.634 9.551 -1.145 5.782 HN7 DGZ 91 DGZ HN7A HN7A H 0 0 N N N 89.884 62.697 25.776 8.560 -2.470 5.494 HN7A DGZ 92 DGZ H8 H8 H 0 1 N N N 84.869 62.613 28.105 7.455 -5.449 2.200 H8 DGZ 93 DGZ H8A H8A H 0 1 N N N 84.616 64.374 28.416 7.751 -4.518 0.712 H8A DGZ 94 DGZ H9 H9 H 0 1 N N N 86.802 64.714 29.061 6.024 -2.875 1.396 H9 DGZ 95 DGZ H9A H9A H 0 1 N N N 87.018 63.014 29.619 5.728 -3.807 2.884 H9A DGZ 96 DGZ HO9 HO9 H 0 1 N N N 87.762 75.722 28.679 -9.697 -1.199 0.599 HO9 DGZ 97 DGZ H10 H10 H 0 1 N N N 86.453 63.060 26.771 8.085 -3.458 3.572 H10 DGZ 98 DGZ H10A H10A H 0 0 N N N 87.827 64.162 27.143 8.381 -2.527 2.084 H10A DGZ 99 DGZ H11 H11 H 0 1 N N N 87.678 61.339 28.279 6.295 -1.807 4.192 H11 DGZ 100 DGZ H13 H13 H 0 1 N N N 92.205 61.668 29.322 4.703 0.705 0.967 H13 DGZ 101 DGZ H14 H14 H 0 1 N N N 90.818 60.940 31.415 6.713 2.731 2.048 H14 DGZ 102 DGZ H14A H14A H 0 0 N N N 92.121 62.135 31.753 7.103 1.444 0.882 H14A DGZ 103 DGZ H16 H16 H 0 1 N N N 88.463 61.581 31.625 5.311 4.603 1.412 H16 DGZ 104 DGZ H17 H17 H 0 1 N N N 86.805 63.197 32.510 4.510 6.036 -0.419 H17 DGZ 105 DGZ H21 H21 H 0 1 N N N 84.809 66.384 34.302 3.653 6.639 -5.339 H21 DGZ 106 DGZ H22 H22 H 0 1 N N N 82.867 67.206 33.006 4.742 6.513 -7.541 H22 DGZ 107 DGZ H23 H23 H 0 1 N N N 83.139 67.721 30.593 6.790 5.180 -7.831 H23 DGZ 108 DGZ H24 H24 H 0 1 N N N 85.303 67.290 29.476 7.760 3.966 -5.924 H24 DGZ 109 DGZ H25 H25 H 0 1 N N N 87.214 66.383 30.758 6.694 4.086 -3.712 H25 DGZ 110 DGZ H26 H26 H 0 1 N N N 89.921 66.094 33.047 5.452 2.935 -3.231 H26 DGZ 111 DGZ H27 H27 H 0 1 N N N 91.570 64.501 32.125 6.257 1.523 -1.385 H27 DGZ 112 DGZ H29 H29 H 0 1 N N N 91.443 66.110 28.375 2.676 4.473 2.711 H29 DGZ 113 DGZ H29A H29A H 0 0 N N N 93.011 65.891 27.503 1.606 3.076 2.976 H29A DGZ 114 DGZ H30 H30 H 0 1 N N N 91.591 65.823 30.884 -0.336 4.460 2.432 H30 DGZ 115 DGZ H30A H30A H 0 0 N N N 92.906 66.922 31.436 0.734 5.857 2.166 H30A DGZ 116 DGZ H31 H31 H 0 1 N N N 90.890 67.529 29.214 0.020 5.884 -0.243 H31 DGZ 117 DGZ H31A H31A H 0 0 N N N 92.178 68.629 29.810 -1.328 6.172 0.883 H31A DGZ 118 DGZ H32 H32 H 0 1 N N N 89.248 67.560 29.775 -2.905 5.341 -0.792 H32 DGZ 119 DGZ H32A H32A H 0 0 N N N 88.940 67.143 31.504 -1.557 5.053 -1.918 H32A DGZ 120 DGZ H33 H33 H 0 1 N N N 88.042 69.218 31.988 -2.080 2.597 -1.839 H33 DGZ 121 DGZ H33A H33A H 0 0 N N N 87.486 68.968 30.286 -3.416 3.570 -2.499 H33A DGZ 122 DGZ H35 H35 H 0 1 N N N 90.033 72.443 29.731 -6.107 1.934 0.538 H35 DGZ 123 DGZ H36 H36 H 0 1 N N N 91.391 73.974 31.319 -3.841 0.058 1.347 H36 DGZ 124 DGZ H36A H36A H 0 0 N N N 91.011 72.741 32.568 -3.977 1.757 1.859 H36A DGZ 125 DGZ H38 H38 H 0 1 N N N 91.686 72.392 28.863 -5.381 -1.617 2.153 H38 DGZ 126 DGZ H39 H39 H 0 1 N N N 93.371 70.804 27.982 -6.877 -2.334 3.936 H39 DGZ 127 DGZ H41 H41 H 0 1 N N N 95.247 69.329 28.348 -8.301 -1.756 5.884 H41 DGZ 128 DGZ H42 H42 H 0 1 N N N 96.756 68.126 29.902 -9.205 -0.063 7.384 H42 DGZ 129 DGZ H43 H43 H 0 1 N N N 96.578 68.507 32.345 -8.624 2.308 7.104 H43 DGZ 130 DGZ H44 H44 H 0 1 N N N 94.778 69.954 33.246 -7.129 3.026 5.320 H44 DGZ 131 DGZ H46 H46 H 0 1 N N N 92.969 71.534 32.872 -5.696 2.446 3.380 H46 DGZ 132 DGZ H48 H48 H 0 1 N N N 87.165 75.502 31.407 -7.185 -2.510 -0.033 H48 DGZ 133 DGZ H49 H49 H 0 1 N N N 85.409 73.987 29.482 -7.355 -1.406 -2.211 H49 DGZ 134 DGZ H50 H50 H 0 1 N N N 86.141 73.599 32.099 -8.474 -3.629 -1.867 H50 DGZ 135 DGZ H50A H50A H 0 0 N N N 84.792 74.781 32.329 -9.995 -2.772 -1.521 H50A DGZ 136 DGZ H52 H52 H 0 1 N N N 82.784 73.806 32.860 -7.533 -3.636 -4.105 H52 DGZ 137 DGZ H53 H53 H 0 1 N N N 81.153 71.934 32.708 -7.985 -3.463 -6.520 H53 DGZ 138 DGZ H54 H54 H 0 1 N N N 81.667 69.971 31.280 -10.033 -2.350 -7.312 H54 DGZ 139 DGZ H55 H55 H 0 1 N N N 83.848 69.825 30.110 -11.630 -1.410 -5.690 H55 DGZ 140 DGZ H56 H56 H 0 1 N N N 85.455 71.710 30.226 -11.183 -1.591 -3.276 H56 DGZ 141 # 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 DGZ C1 C2 TRIP N N 1 DGZ N1 C6 SING N N 2 DGZ N1 C7 SING N N 3 DGZ O1 C6 DOUB N N 4 DGZ C2 C3 SING N N 5 DGZ N2 C11 SING N N 6 DGZ N2 C12 SING N N 7 DGZ O2 C12 DOUB N N 8 DGZ C3 C4 SING N N 9 DGZ N3 C13 SING N N 10 DGZ N3 C28 SING N N 11 DGZ O3 C19 DOUB N N 12 DGZ C4 C5 SING N N 13 DGZ N4 C33 SING N N 14 DGZ N4 C34 SING N N 15 DGZ O4 C28 DOUB N N 16 DGZ C5 C6 SING N N 17 DGZ N5 C35 SING N N 18 DGZ N5 C47 SING N N 19 DGZ O5 C29 SING N N 20 DGZ O5 C30 SING N N 21 DGZ N6 C49 SING N N 22 DGZ O6 C31 SING N N 23 DGZ O6 C32 SING N N 24 DGZ C7 C8 SING N N 25 DGZ N7 C57 SING N N 26 DGZ O7 C34 DOUB N N 27 DGZ C8 C9 SING N N 28 DGZ O8 C47 DOUB N N 29 DGZ C9 C10 SING N N 30 DGZ O9 C48 SING N N 31 DGZ C10 C11 SING N N 32 DGZ O10 C57 DOUB N N 33 DGZ C11 C57 SING N N 34 DGZ C12 C13 SING N N 35 DGZ C13 C14 SING N N 36 DGZ C14 C15 SING N N 37 DGZ C15 C16 DOUB Y N 38 DGZ C15 C27 SING Y N 39 DGZ C16 C17 SING Y N 40 DGZ C17 C18 DOUB Y N 41 DGZ C18 C19 SING N N 42 DGZ C18 C26 SING Y N 43 DGZ C19 C20 SING N N 44 DGZ C20 C21 DOUB Y N 45 DGZ C20 C25 SING Y N 46 DGZ C21 C22 SING Y N 47 DGZ C22 C23 DOUB Y N 48 DGZ C23 C24 SING Y N 49 DGZ C24 C25 DOUB Y N 50 DGZ C26 C27 DOUB Y N 51 DGZ C28 C29 SING N N 52 DGZ C30 C31 SING N N 53 DGZ C32 C33 SING N N 54 DGZ C34 C35 SING N N 55 DGZ C35 C36 SING N N 56 DGZ C36 C37 SING N N 57 DGZ C37 C38 DOUB Y N 58 DGZ C37 C46 SING Y N 59 DGZ C38 C39 SING Y N 60 DGZ C39 C40 DOUB Y N 61 DGZ C40 C41 SING Y N 62 DGZ C40 C45 SING Y N 63 DGZ C41 C42 DOUB Y N 64 DGZ C42 C43 SING Y N 65 DGZ C43 C44 DOUB Y N 66 DGZ C44 C45 SING Y N 67 DGZ C45 C46 DOUB Y N 68 DGZ C47 C48 SING N N 69 DGZ C48 C49 SING N N 70 DGZ C49 C50 SING N N 71 DGZ C50 C51 SING N N 72 DGZ C51 C52 DOUB Y N 73 DGZ C51 C56 SING Y N 74 DGZ C52 C53 SING Y N 75 DGZ C53 C54 DOUB Y N 76 DGZ C54 C55 SING Y N 77 DGZ C55 C56 DOUB Y N 78 DGZ C1 H1 SING N N 79 DGZ N1 HN1 SING N N 80 DGZ N2 HN2 SING N N 81 DGZ C3 H3 SING N N 82 DGZ C3 H3A SING N N 83 DGZ N3 HN3 SING N N 84 DGZ C4 H4 SING N N 85 DGZ C4 H4A SING N N 86 DGZ N4 HN4 SING N N 87 DGZ C5 H5 SING N N 88 DGZ C5 H5A SING N N 89 DGZ N5 HN5 SING N N 90 DGZ N6 HN6 SING N N 91 DGZ N6 HN6A SING N N 92 DGZ C7 H7 SING N N 93 DGZ C7 H7A SING N N 94 DGZ N7 HN7 SING N N 95 DGZ N7 HN7A SING N N 96 DGZ C8 H8 SING N N 97 DGZ C8 H8A SING N N 98 DGZ C9 H9 SING N N 99 DGZ C9 H9A SING N N 100 DGZ O9 HO9 SING N N 101 DGZ C10 H10 SING N N 102 DGZ C10 H10A SING N N 103 DGZ C11 H11 SING N N 104 DGZ C13 H13 SING N N 105 DGZ C14 H14 SING N N 106 DGZ C14 H14A SING N N 107 DGZ C16 H16 SING N N 108 DGZ C17 H17 SING N N 109 DGZ C21 H21 SING N N 110 DGZ C22 H22 SING N N 111 DGZ C23 H23 SING N N 112 DGZ C24 H24 SING N N 113 DGZ C25 H25 SING N N 114 DGZ C26 H26 SING N N 115 DGZ C27 H27 SING N N 116 DGZ C29 H29 SING N N 117 DGZ C29 H29A SING N N 118 DGZ C30 H30 SING N N 119 DGZ C30 H30A SING N N 120 DGZ C31 H31 SING N N 121 DGZ C31 H31A SING N N 122 DGZ C32 H32 SING N N 123 DGZ C32 H32A SING N N 124 DGZ C33 H33 SING N N 125 DGZ C33 H33A SING N N 126 DGZ C35 H35 SING N N 127 DGZ C36 H36 SING N N 128 DGZ C36 H36A SING N N 129 DGZ C38 H38 SING N N 130 DGZ C39 H39 SING N N 131 DGZ C41 H41 SING N N 132 DGZ C42 H42 SING N N 133 DGZ C43 H43 SING N N 134 DGZ C44 H44 SING N N 135 DGZ C46 H46 SING N N 136 DGZ C48 H48 SING N N 137 DGZ C49 H49 SING N N 138 DGZ C50 H50 SING N N 139 DGZ C50 H50A SING N N 140 DGZ C52 H52 SING N N 141 DGZ C53 H53 SING N N 142 DGZ C54 H54 SING N N 143 DGZ C55 H55 SING N N 144 DGZ C56 H56 SING N N 145 # 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 DGZ SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc5)CCCCNC(=O)CCCC#C" DGZ InChI InChI 1.03 ;InChI=1S/C57H67N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h1,4-5,7-12,15-20,23-28,34,46-49,53,68H,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1 ; DGZ InChIKey InChI 1.03 DTRONJOHRJXFLK-VGMISYGZSA-N DGZ SMILES_CANONICAL CACTVS 3.370 "N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O" DGZ SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)[CH](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O" DGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]([C@@H](Cc5ccccc5)N)O" DGZ SMILES "OpenEye OEToolkits" 1.7.2 "C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C(C(Cc5ccccc5)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 DGZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5S,17S,20S,21R)-21-amino-5-(4-benzoylbenzyl)-2-[4-(hex-5-ynoylamino)butyl]-20-hydroxy-17-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name)" DGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-3-naphthalen-2-yl-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 DGZ "Create component" 2011-08-29 PDBJ #