data_A78 # _chem_comp.id A78 _chem_comp.name "N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H60 N8 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 780.998 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A78 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HVJ _chem_comp.pdbx_subcomponent_list ? _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 A78 C1 C1 C 0 1 N N N 3.527 3.346 10.758 -6.612 -0.636 -1.663 C1 A78 1 A78 O2 O2 O 0 1 N N N 3.335 4.009 11.766 -6.314 -0.894 -2.813 O2 A78 2 A78 N3 N3 N 0 1 N N N 4.010 3.909 9.633 -7.907 -0.616 -1.290 N3 A78 3 A78 C4 C4 C 0 1 N N N 4.205 3.139 8.401 -8.948 -1.026 -2.236 C4 A78 4 A78 C5 C5 C 0 1 N N N 4.400 5.336 9.691 -8.274 -0.184 0.061 C5 A78 5 A78 C6 C6 C 0 1 Y N N 5.886 5.581 9.529 -8.511 1.304 0.066 C6 A78 6 A78 C7 C7 C 0 1 Y N N 6.406 5.723 8.242 -9.795 1.792 -0.084 C7 A78 7 A78 N8 N8 N 1 1 Y N N 6.635 5.652 10.639 -7.491 2.126 0.219 N8 A78 8 A78 C9 C9 C 0 1 Y N N 7.780 5.941 8.112 -10.002 3.162 -0.078 C9 A78 9 A78 C10 C10 C 0 1 Y N N 7.952 5.847 10.507 -7.650 3.435 0.225 C10 A78 10 A78 C11 C11 C 0 1 Y N N 8.573 5.997 9.264 -8.905 3.995 0.080 C11 A78 11 A78 N22 N22 N 0 1 N N N 3.269 2.045 10.734 -5.647 -0.369 -0.761 N22 A78 12 A78 C23 C23 C 0 1 N N S 2.907 1.346 11.989 -4.237 -0.519 -1.130 C23 A78 13 A78 C24 C24 C 0 1 N N N 4.064 0.448 12.454 -3.417 -0.772 0.109 C24 A78 14 A78 O25 O25 O 0 1 N N N 4.113 -0.690 12.027 -3.897 -0.573 1.205 O25 A78 15 A78 C26 C26 C 0 1 N N N 1.582 0.556 11.790 -3.749 0.760 -1.812 C26 A78 16 A78 C27 C27 C 0 1 N N N 1.155 -0.239 13.031 -3.719 1.901 -0.793 C27 A78 17 A78 C28 C28 C 0 1 N N N 0.417 1.447 11.306 -2.342 0.537 -2.369 C28 A78 18 A78 N38 N38 N 0 1 N N N 4.974 0.964 13.308 -2.151 -1.219 -0.001 N38 A78 19 A78 C39 C39 C 0 1 N N S 6.168 0.222 13.783 -1.401 -1.599 1.200 C39 A78 20 A78 C40 C40 C 0 1 N N N 7.438 0.969 13.419 -1.262 -3.121 1.254 C40 A78 21 A78 C41 C41 C 0 1 Y N N 7.688 0.971 11.948 -2.624 -3.744 1.421 C41 A78 22 A78 C42 C42 C 0 1 Y N N 7.246 2.035 11.156 -3.370 -4.084 0.308 C42 A78 23 A78 C43 C43 C 0 1 Y N N 7.467 2.011 9.773 -4.620 -4.655 0.461 C43 A78 24 A78 C44 C44 C 0 1 Y N N 8.123 0.932 9.194 -5.123 -4.887 1.728 C44 A78 25 A78 C45 C45 C 0 1 Y N N 8.572 -0.125 9.997 -4.376 -4.549 2.841 C45 A78 26 A78 C46 C46 C 0 1 Y N N 8.357 -0.111 11.379 -3.125 -3.981 2.688 C46 A78 27 A78 C47 C47 C 0 1 N N N 6.200 0.122 15.283 -0.011 -0.961 1.155 C47 A78 28 A78 O48 O48 O 0 1 N N N 5.125 -0.265 17.302 -0.824 1.055 0.100 O48 A78 29 A78 C49 C49 C 0 1 N N S 4.947 -0.439 15.906 -0.144 0.560 1.255 C49 A78 30 A78 N50 N50 N 0 1 N N N 5.812 -2.736 16.180 2.011 0.844 0.135 N50 A78 31 A78 C51 C51 C 0 1 N N S 4.725 -1.934 15.616 1.248 1.190 1.337 C51 A78 32 A78 C52 C52 C 0 1 N N N 3.372 -2.422 16.165 1.115 2.710 1.436 C52 A78 33 A78 C53 C53 C 0 1 Y N N 3.125 -3.907 16.027 2.477 3.322 1.640 C53 A78 34 A78 C54 C54 C 0 1 Y N N 3.391 -4.776 17.098 3.239 3.692 0.548 C54 A78 35 A78 C55 C55 C 0 1 Y N N 3.155 -6.150 16.955 4.489 4.252 0.735 C55 A78 36 A78 C56 C56 C 0 1 Y N N 2.656 -6.669 15.752 4.976 4.444 2.014 C56 A78 37 A78 C57 C57 C 0 1 Y N N 2.384 -5.809 14.686 4.214 4.074 3.107 C57 A78 38 A78 C58 C58 C 0 1 Y N N 2.619 -4.428 14.822 2.962 3.518 2.920 C58 A78 39 A78 N81 N81 N 0 1 N N N 7.053 -5.853 16.709 5.577 0.531 -0.763 N81 A78 40 A78 C82 C82 C 0 1 N N S 7.476 -4.481 16.382 4.144 0.474 -1.062 C82 A78 41 A78 C83 C83 C 0 1 N N N 6.451 -3.712 15.529 3.359 0.830 0.174 C83 A78 42 A78 O84 O84 O 0 1 N N N 6.267 -3.961 14.350 3.939 1.103 1.203 O84 A78 43 A78 C85 C85 C 0 1 N N N 8.822 -4.467 15.644 3.772 -0.940 -1.513 C85 A78 44 A78 C86 C86 C 0 1 N N N 9.290 -3.027 15.325 4.570 -1.301 -2.768 C86 A78 45 A78 C87 C87 C 0 1 N N N 9.900 -5.191 16.469 4.100 -1.934 -0.397 C87 A78 46 A78 C97 C97 C 0 1 N N N 6.929 -6.364 17.926 6.464 0.753 -1.753 C97 A78 47 A78 O98 O98 O 0 1 N N N 7.255 -5.760 18.936 6.075 0.902 -2.896 O98 A78 48 A78 N99 N99 N 0 1 N N N 6.402 -7.611 17.999 7.782 0.809 -1.478 N99 A78 49 A78 C2 C2 C 0 1 N N N 6.012 -8.380 16.812 8.740 1.127 -2.539 C2 A78 50 A78 C3 C3 C 0 1 N N N 6.142 -8.234 19.299 8.257 0.552 -0.116 C3 A78 51 A78 C8 C8 C 0 1 Y N N 4.815 -7.811 19.875 8.542 -0.919 0.047 C8 A78 52 A78 C12 C12 C 0 1 Y N N 3.714 -8.679 19.817 9.829 -1.390 -0.139 C12 A78 53 A78 N10 N10 N 1 1 Y N N 4.767 -6.587 20.423 7.564 -1.741 0.371 N10 A78 54 A78 C13 C13 C 0 1 Y N N 2.500 -8.242 20.357 10.081 -2.745 0.013 C13 A78 55 A78 C14 C14 C 0 1 Y N N 3.592 -6.184 20.934 7.766 -3.036 0.519 C14 A78 56 A78 C15 C15 C 0 1 Y N N 2.432 -6.969 20.932 9.025 -3.579 0.349 C15 A78 57 A78 H12 H12 H 0 1 N N N 4.588 3.761 7.592 -8.483 -1.399 -3.148 H12 A78 58 A78 H13 H13 H 0 1 N N N 4.912 2.323 8.556 -9.555 -1.813 -1.789 H13 A78 59 A78 H14 H14 H 0 1 N N N 3.259 2.715 8.069 -9.580 -0.170 -2.474 H14 A78 60 A78 H15 H15 H 0 1 N N N 4.117 5.802 10.635 -9.183 -0.698 0.372 H15 A78 61 A78 H16 H16 H 0 1 N N N 3.851 5.890 8.930 -7.465 -0.426 0.752 H16 A78 62 A78 H17 H17 H 0 1 N N N 5.776 5.633 7.372 -10.627 1.114 -0.206 H17 A78 63 A78 H18 H18 H 0 1 N N N 6.219 5.564 11.526 -6.599 1.758 0.323 H18 A78 64 A78 H19 H19 H 0 1 N N N 8.233 6.041 7.136 -10.995 3.572 -0.194 H19 A78 65 A78 H20 H20 H 0 1 N N N 8.576 5.883 11.394 -6.790 4.077 0.349 H20 A78 66 A78 H21 H21 H 0 1 N N N 9.643 6.131 9.194 -9.029 5.068 0.090 H21 A78 67 A78 H29 H29 H 0 1 N N N 3.384 1.552 9.867 -5.885 -0.077 0.133 H29 A78 68 A78 H30 H30 H 0 1 N N N 2.726 2.051 12.798 -4.129 -1.360 -1.815 H30 A78 69 A78 H31 H31 H 0 1 N N N 1.761 -0.171 10.994 -4.426 1.018 -2.627 H31 A78 70 A78 H32 H32 H 0 1 N N N 0.227 -0.781 12.842 -3.372 2.813 -1.279 H32 A78 71 A78 H33 H33 H 0 1 N N N 1.908 -0.970 13.329 -4.722 2.061 -0.397 H33 A78 72 A78 H34 H34 H 0 1 N N N 0.975 0.421 13.880 -3.043 1.643 0.021 H34 A78 73 A78 H35 H35 H 0 1 N N N 0.175 2.215 12.042 -1.678 0.224 -1.563 H35 A78 74 A78 H36 H36 H 0 1 N N N 0.657 1.943 10.364 -2.373 -0.238 -3.136 H36 A78 75 A78 H37 H37 H 0 1 N N N -0.478 0.849 11.135 -1.972 1.465 -2.805 H37 A78 76 A78 H59 H59 H 0 1 N N N 4.872 1.921 13.581 -1.735 -1.290 -0.874 H59 A78 77 A78 H60 H60 H 0 1 N N N 6.200 -0.786 13.362 -1.933 -1.250 2.085 H60 A78 78 A78 H61 H61 H 0 1 N N N 8.295 0.508 13.912 -0.810 -3.478 0.329 H61 A78 79 A78 H62 H62 H 0 1 N N N 7.408 1.993 13.791 -0.630 -3.398 2.098 H62 A78 80 A78 H63 H63 H 0 1 N N N 6.727 2.871 11.610 -2.977 -3.902 -0.681 H63 A78 81 A78 H64 H64 H 0 1 N N N 7.133 2.820 9.148 -5.203 -4.920 -0.408 H64 A78 82 A78 H65 H65 H 0 1 N N N 8.292 0.914 8.126 -6.099 -5.333 1.847 H65 A78 83 A78 H66 H66 H 0 1 N N N 9.083 -0.952 9.534 -4.770 -4.730 3.830 H66 A78 84 A78 H67 H67 H 0 1 N N N 8.703 -0.928 11.998 -2.542 -3.717 3.557 H67 A78 85 A78 H68 H68 H 0 1 N N N 6.373 1.123 15.684 0.584 -1.329 1.991 H68 A78 86 A78 H69 H69 H 0 1 N N N 7.060 -0.477 15.579 0.479 -1.222 0.218 H69 A78 87 A78 H70 H70 H 0 1 N N N 4.770 -1.091 17.647 -0.284 0.817 -0.666 H70 A78 88 A78 H71 H71 H 0 1 N N N 4.071 0.149 15.628 -0.712 0.817 2.149 H71 A78 89 A78 H72 H72 H 0 1 N N N 6.115 -2.582 17.114 1.547 0.625 -0.688 H72 A78 90 A78 H73 H73 H 0 1 N N N 4.700 -2.038 14.529 1.766 0.812 2.218 H73 A78 91 A78 H74 H74 H 0 1 N N N 2.568 -1.890 15.653 0.676 3.098 0.517 H74 A78 92 A78 H75 H75 H 0 1 N N N 3.248 -2.154 17.215 0.473 2.965 2.280 H75 A78 93 A78 H76 H76 H 0 1 N N N 3.784 -4.392 18.031 2.858 3.543 -0.452 H76 A78 94 A78 H77 H77 H 0 1 N N N 3.347 -6.821 17.769 5.084 4.541 -0.119 H77 A78 95 A78 H78 H78 H 0 1 N N N 2.476 -7.733 15.664 5.953 4.881 2.160 H78 A78 96 A78 H79 H79 H 0 1 N N N 1.989 -6.203 13.764 4.595 4.223 4.106 H79 A78 97 A78 H80 H80 H 0 1 N N N 2.415 -3.764 13.994 2.367 3.229 3.773 H80 A78 98 A78 H88 H88 H 0 1 N N N 6.799 -6.465 15.958 5.888 0.408 0.148 H88 A78 99 A78 H89 H89 H 0 1 N N N 7.603 -3.922 17.307 3.911 1.182 -1.857 H89 A78 100 A78 H90 H90 H 0 1 N N N 8.712 -5.000 14.697 2.706 -0.982 -1.736 H90 A78 101 A78 H91 H91 H 0 1 N N N 10.240 -3.054 14.790 4.305 -2.308 -3.090 H91 A78 102 A78 H92 H92 H 0 1 N N N 8.583 -2.469 14.709 4.336 -0.593 -3.563 H92 A78 103 A78 H93 H93 H 0 1 N N N 9.451 -2.458 16.241 5.636 -1.259 -2.546 H93 A78 104 A78 H94 H94 H 0 1 N N N 10.040 -4.718 17.443 3.532 -1.677 0.497 H94 A78 105 A78 H95 H95 H 0 1 N N N 9.638 -6.237 16.639 3.835 -2.941 -0.719 H95 A78 106 A78 H96 H96 H 0 1 N N N 10.856 -5.180 15.948 5.166 -1.892 -0.175 H96 A78 107 A78 H10 H10 H 0 1 N N N 5.411 -7.770 16.136 9.222 2.080 -2.320 H10 A78 108 A78 H1 H1 H 0 1 N N N 6.902 -8.721 16.285 8.215 1.197 -3.493 H1 A78 109 A78 H11 H11 H 0 1 N N N 5.419 -9.259 17.073 9.494 0.343 -2.596 H11 A78 110 A78 H2 H2 H 0 1 N N N 6.934 -7.982 20.003 9.169 1.121 0.065 H2 A78 111 A78 H3 H3 H 0 1 N N N 6.171 -9.322 19.202 7.492 0.855 0.599 H3 A78 112 A78 H4 H4 H 0 1 N N N 3.791 -9.653 19.347 10.627 -0.712 -0.401 H4 A78 113 A78 H5 H5 H 0 1 N N N 5.548 -5.991 20.377 6.670 -1.385 0.496 H5 A78 114 A78 H6 H6 H 0 1 N N N 1.615 -8.865 20.327 11.075 -3.141 -0.127 H6 A78 115 A78 H7 H7 H 0 1 N N N 3.512 -5.194 21.369 6.938 -3.679 0.781 H7 A78 116 A78 H8 H8 H 0 1 N N N 1.504 -6.596 21.346 9.185 -4.639 0.476 H8 A78 117 # 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 A78 C1 O2 DOUB N N 1 A78 C1 N3 SING N N 2 A78 C1 N22 SING N N 3 A78 N3 C4 SING N N 4 A78 N3 C5 SING N N 5 A78 C4 H12 SING N N 6 A78 C4 H13 SING N N 7 A78 C4 H14 SING N N 8 A78 C5 C6 SING N N 9 A78 C5 H15 SING N N 10 A78 C5 H16 SING N N 11 A78 C6 C7 DOUB Y N 12 A78 C6 N8 SING Y N 13 A78 C7 C9 SING Y N 14 A78 C7 H17 SING N N 15 A78 N8 C10 DOUB Y N 16 A78 N8 H18 SING N N 17 A78 C9 C11 DOUB Y N 18 A78 C9 H19 SING N N 19 A78 C10 C11 SING Y N 20 A78 C10 H20 SING N N 21 A78 C11 H21 SING N N 22 A78 N22 C23 SING N N 23 A78 N22 H29 SING N N 24 A78 C23 C24 SING N N 25 A78 C23 C26 SING N N 26 A78 C23 H30 SING N N 27 A78 C24 O25 DOUB N N 28 A78 C24 N38 SING N N 29 A78 C26 C27 SING N N 30 A78 C26 C28 SING N N 31 A78 C26 H31 SING N N 32 A78 C27 H32 SING N N 33 A78 C27 H33 SING N N 34 A78 C27 H34 SING N N 35 A78 C28 H35 SING N N 36 A78 C28 H36 SING N N 37 A78 C28 H37 SING N N 38 A78 N38 C39 SING N N 39 A78 N38 H59 SING N N 40 A78 C39 C40 SING N N 41 A78 C39 C47 SING N N 42 A78 C39 H60 SING N N 43 A78 C40 C41 SING N N 44 A78 C40 H61 SING N N 45 A78 C40 H62 SING N N 46 A78 C41 C42 DOUB Y N 47 A78 C41 C46 SING Y N 48 A78 C42 C43 SING Y N 49 A78 C42 H63 SING N N 50 A78 C43 C44 DOUB Y N 51 A78 C43 H64 SING N N 52 A78 C44 C45 SING Y N 53 A78 C44 H65 SING N N 54 A78 C45 C46 DOUB Y N 55 A78 C45 H66 SING N N 56 A78 C46 H67 SING N N 57 A78 C47 C49 SING N N 58 A78 C47 H68 SING N N 59 A78 C47 H69 SING N N 60 A78 O48 C49 SING N N 61 A78 O48 H70 SING N N 62 A78 C49 C51 SING N N 63 A78 C49 H71 SING N N 64 A78 N50 C51 SING N N 65 A78 N50 C83 SING N N 66 A78 N50 H72 SING N N 67 A78 C51 C52 SING N N 68 A78 C51 H73 SING N N 69 A78 C52 C53 SING N N 70 A78 C52 H74 SING N N 71 A78 C52 H75 SING N N 72 A78 C53 C54 DOUB Y N 73 A78 C53 C58 SING Y N 74 A78 C54 C55 SING Y N 75 A78 C54 H76 SING N N 76 A78 C55 C56 DOUB Y N 77 A78 C55 H77 SING N N 78 A78 C56 C57 SING Y N 79 A78 C56 H78 SING N N 80 A78 C57 C58 DOUB Y N 81 A78 C57 H79 SING N N 82 A78 C58 H80 SING N N 83 A78 N81 C82 SING N N 84 A78 N81 C97 SING N N 85 A78 N81 H88 SING N N 86 A78 C82 C83 SING N N 87 A78 C82 C85 SING N N 88 A78 C82 H89 SING N N 89 A78 C83 O84 DOUB N N 90 A78 C85 C86 SING N N 91 A78 C85 C87 SING N N 92 A78 C85 H90 SING N N 93 A78 C86 H91 SING N N 94 A78 C86 H92 SING N N 95 A78 C86 H93 SING N N 96 A78 C87 H94 SING N N 97 A78 C87 H95 SING N N 98 A78 C87 H96 SING N N 99 A78 C97 O98 DOUB N N 100 A78 C97 N99 SING N N 101 A78 N99 C2 SING N N 102 A78 N99 C3 SING N N 103 A78 C2 H10 SING N N 104 A78 C2 H1 SING N N 105 A78 C2 H11 SING N N 106 A78 C3 C8 SING N N 107 A78 C3 H2 SING N N 108 A78 C3 H3 SING N N 109 A78 C8 C12 DOUB Y N 110 A78 C8 N10 SING Y N 111 A78 C12 C13 SING Y N 112 A78 C12 H4 SING N N 113 A78 N10 C14 DOUB Y N 114 A78 N10 H5 SING N N 115 A78 C13 C15 DOUB Y N 116 A78 C13 H6 SING N N 117 A78 C14 C15 SING Y N 118 A78 C14 H7 SING N N 119 A78 C15 H8 SING N N 120 # 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 A78 SMILES ACDLabs 10.04 "O=C(N(Cc1[nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C(NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)Cc4ccccc4)C(C)C" A78 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4" A78 SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4" A78 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4" A78 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4" A78 InChI InChI 1.03 ;InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/p+2/t36-,37-,38-,39-,40-/m0/s1 ; A78 InChIKey InChI 1.03 KTXGTJRUYOGULA-HECCNADXSA-P # 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 A78 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(5S,8S,10S,11S,14S)-8,11-dibenzyl-10-hydroxy-2,17-dimethyl-5,14-bis(1-methylethyl)-3,6,13,16-tetraoxo-18-pyridinium-2-yl-2,4,7,12,15,17-hexaazaoctadec-1-yl]pyridinium (non-preferred name)" A78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-1-ium-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-1-ium-2-ylmethyl)carbamoyl)amino]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A78 "Create component" 1999-07-08 RCSB A78 "Modify descriptor" 2011-06-04 RCSB #