data_A76 # _chem_comp.id A76 _chem_comp.name "N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-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 H58 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 794.981 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A76 _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 1HVL _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 A76 C1 C1 C 0 1 N N N 3.375 3.213 10.802 -0.639 -1.618 -6.580 C1 A76 1 A76 O2 O2 O 0 1 N N N 3.089 3.915 11.751 -0.991 -2.734 -6.249 O2 A76 2 A76 N3 N3 N 0 1 N N N 3.922 3.749 9.700 -0.601 -1.284 -7.885 N3 A76 3 A76 C4 C4 C 0 1 N N N 4.273 2.946 8.525 -1.079 -2.228 -8.898 C4 A76 4 A76 C5 C5 C 0 1 N N N 4.261 5.173 9.727 -0.080 0.024 -8.290 C5 A76 5 A76 C6 C6 C 0 1 Y N N 5.735 5.464 9.915 1.403 -0.078 -8.532 C6 A76 6 A76 C7 C7 C 0 1 Y N N 6.514 5.719 8.793 2.110 1.042 -8.926 C7 A76 7 A76 N8 N8 N 0 1 Y N N 6.205 5.548 11.155 2.013 -1.234 -8.360 N8 A76 8 A76 C9 C9 C 0 1 Y N N 7.833 6.103 9.005 3.474 0.937 -9.146 C9 A76 9 A76 C10 C10 C 0 1 Y N N 7.461 5.925 11.358 3.308 -1.372 -8.564 C10 A76 10 A76 C11 C11 C 0 1 Y N N 8.316 6.223 10.310 4.080 -0.296 -8.960 C11 A76 11 A76 N21 N21 N 0 1 N N N 3.163 1.895 10.804 -0.287 -0.717 -5.642 N21 A76 12 A76 C22 C22 C 0 1 N N S 2.734 1.160 12.022 -0.440 -1.040 -4.221 C22 A76 13 A76 C23 C23 C 0 1 N N N 3.843 0.172 12.474 -0.706 0.223 -3.444 C23 A76 14 A76 O24 O24 O 0 1 N N N 3.935 -0.949 12.014 -0.567 1.303 -3.978 O24 A76 15 A76 C25 C25 C 0 1 N N N 1.353 0.459 11.805 0.842 -1.695 -3.706 C25 A76 16 A76 C26 C26 C 0 1 N N N 0.259 1.437 11.339 1.976 -0.669 -3.712 C26 A76 17 A76 C27 C27 C 0 1 N N N 0.854 -0.302 13.035 0.619 -2.201 -2.279 C27 A76 18 A76 N37 N37 N 0 1 N N N 4.695 0.640 13.402 -1.098 0.153 -2.157 N37 A76 19 A76 C38 C38 C 0 1 N N S 5.863 -0.078 13.997 -1.495 1.370 -1.445 C38 A76 20 A76 C39 C39 C 0 1 N N N 7.180 0.663 13.741 -3.022 1.470 -1.418 C39 A76 21 A76 C40 C40 C 0 1 Y N N 7.477 0.815 12.301 -3.546 1.520 -2.830 C40 A76 22 A76 C41 C41 C 0 1 Y N N 7.952 -0.281 11.595 -3.865 0.349 -3.491 C41 A76 23 A76 C42 C42 C 0 1 Y N N 8.217 -0.147 10.250 -4.347 0.395 -4.786 C42 A76 24 A76 C43 C43 C 0 1 Y N N 8.000 1.075 9.607 -4.509 1.613 -5.420 C43 A76 25 A76 C44 C44 C 0 1 Y N N 7.543 2.168 10.326 -4.190 2.784 -4.759 C44 A76 26 A76 C45 C45 C 0 1 Y N N 7.277 2.043 11.678 -3.713 2.738 -3.462 C45 A76 27 A76 C46 C46 C 0 1 N N R 5.769 -0.185 15.504 -0.963 1.319 -0.011 C46 A76 28 A76 O47 O47 O 0 1 N N N 5.757 1.159 15.977 -1.364 0.093 0.602 O47 A76 29 A76 O48 O48 O 0 1 N N N 4.681 -0.754 17.502 1.097 0.229 -0.648 O48 A76 30 A76 C49 C49 C 0 1 N N R 4.541 -0.835 16.081 0.564 1.402 -0.031 C49 A76 31 A76 N50 N50 N 0 1 N N N 5.466 -3.100 16.195 0.803 0.263 2.119 N50 A76 32 A76 C51 C51 C 0 1 N N S 4.369 -2.286 15.675 1.088 1.508 1.401 C51 A76 33 A76 C52 C52 C 0 1 N N N 3.049 -2.825 16.211 2.599 1.747 1.376 C52 A76 34 A76 C53 C53 C 0 1 Y N N 2.864 -4.307 15.961 3.115 1.851 2.788 C53 A76 35 A76 C54 C54 C 0 1 Y N N 2.408 -4.750 14.712 3.539 0.717 3.454 C54 A76 36 A76 C55 C55 C 0 1 Y N N 2.244 -6.121 14.476 4.013 0.812 4.749 C55 A76 37 A76 C56 C56 C 0 1 Y N N 2.540 -7.046 15.481 4.062 2.043 5.378 C56 A76 38 A76 C57 C57 C 0 1 Y N N 2.992 -6.608 16.727 3.639 3.177 4.711 C57 A76 39 A76 C58 C58 C 0 1 Y N N 3.157 -5.246 16.973 3.170 3.082 3.415 C58 A76 40 A76 N81 N81 N 0 1 N N N 6.948 -5.990 16.646 0.520 -0.735 5.651 N81 A76 41 A76 C82 C82 C 0 1 N N S 7.361 -4.632 16.266 0.457 -1.007 4.212 C82 A76 42 A76 C83 C83 C 0 1 N N N 6.268 -3.878 15.465 0.595 0.285 3.450 C83 A76 43 A76 O84 O84 O 0 1 N N N 6.176 -3.942 14.259 0.520 1.345 4.035 O84 A76 44 A76 C85 C85 C 0 1 N N N 8.711 -4.608 15.510 -0.884 -1.658 3.874 C85 A76 45 A76 C86 C86 C 0 1 N N N 9.769 -5.434 16.235 -2.008 -0.636 4.061 C86 A76 46 A76 C87 C87 C 0 1 N N N 9.226 -3.170 15.347 -0.868 -2.137 2.421 C87 A76 47 A76 C97 C97 C 0 1 N N N 6.797 -6.405 17.902 1.014 -1.665 6.492 C97 A76 48 A76 O98 O98 O 0 1 N N N 7.087 -5.712 18.868 1.491 -2.692 6.049 O98 A76 49 A76 N99 N99 N 0 1 N N N 6.311 -7.660 18.056 0.981 -1.456 7.823 N99 A76 50 A76 C2 C2 C 0 1 N N N 5.891 -8.506 16.934 1.405 -2.515 8.741 C2 A76 51 A76 C3 C3 C 0 1 N N N 6.095 -8.158 19.423 0.520 -0.169 8.351 C3 A76 52 A76 C8 C8 C 0 1 Y N N 4.700 -7.849 19.918 -0.969 -0.223 8.576 C8 A76 53 A76 C12 C12 C 0 1 Y N N 3.663 -8.755 19.654 -1.625 0.886 9.074 C12 A76 54 A76 N10 N10 N 0 1 Y N N 4.524 -6.694 20.577 -1.631 -1.327 8.290 N10 A76 55 A76 C13 C13 C 0 1 Y N N 2.378 -8.441 20.092 -2.995 0.825 9.277 C13 A76 56 A76 C14 C14 C 0 1 Y N N 3.280 -6.395 20.982 -2.933 -1.422 8.476 C14 A76 57 A76 C15 C15 C 0 1 Y N N 2.179 -7.234 20.765 -3.657 -0.353 8.970 C15 A76 58 A76 H12 H12 H 0 1 N N N 3.377 2.557 8.042 -1.508 -3.101 -8.407 H12 A76 59 A76 H13 H13 H 0 1 N N N 4.915 2.108 8.802 -1.840 -1.746 -9.512 H13 A76 60 A76 H14 H14 H 0 1 N N N 4.818 3.538 7.789 -0.245 -2.538 -9.528 H14 A76 61 A76 H15 H15 H 0 1 N N N 3.740 5.705 10.522 -0.576 0.344 -9.206 H15 A76 62 A76 H16 H16 H 0 1 N N N 3.906 5.637 8.807 -0.270 0.751 -7.501 H16 A76 63 A76 H17 H17 H 0 1 N N N 6.104 5.602 7.800 1.605 1.987 -9.062 H17 A76 64 A76 H18 H18 H 0 1 N N N 8.497 6.302 8.163 4.052 1.795 -9.454 H18 A76 65 A76 H19 H19 H 0 1 N N N 7.837 5.992 12.374 3.772 -2.336 -8.417 H19 A76 66 A76 H20 H20 H 0 1 N N N 9.339 6.516 10.510 5.141 -0.415 -9.122 H20 A76 67 A76 H28 H28 H 0 1 N N N 3.339 1.410 9.945 0.066 0.145 -5.907 H28 A76 68 A76 H29 H29 H 0 1 N N N 2.598 1.861 12.845 -1.276 -1.728 -4.093 H29 A76 69 A76 H30 H30 H 0 1 N N N 1.491 -0.267 11.001 1.106 -2.533 -4.351 H30 A76 70 A76 H31 H31 H 0 1 N N N -0.675 0.909 11.146 2.890 -1.136 -3.345 H31 A76 71 A76 H32 H32 H 0 1 N N N 0.547 1.943 10.415 2.135 -0.308 -4.728 H32 A76 72 A76 H33 H33 H 0 1 N N N 0.069 2.201 12.097 1.712 0.168 -3.066 H33 A76 73 A76 H34 H34 H 0 1 N N N 0.634 0.385 13.853 0.525 -1.351 -1.603 H34 A76 74 A76 H35 H35 H 0 1 N N N 1.584 -1.028 13.396 -0.292 -2.797 -2.244 H35 A76 75 A76 H36 H36 H 0 1 N N N -0.065 -0.846 12.808 1.466 -2.816 -1.975 H36 A76 76 A76 H59 H59 H 0 1 N N N 4.580 1.605 13.616 -1.117 -0.703 -1.702 H59 A76 77 A76 H60 H60 H 0 1 N N N 5.940 -1.071 13.549 -1.083 2.240 -1.955 H60 A76 78 A76 H61 H61 H 0 1 N N N 8.009 0.124 14.209 -3.434 0.600 -0.908 H61 A76 79 A76 H62 H62 H 0 1 N N N 7.236 1.656 14.187 -3.317 2.376 -0.888 H62 A76 80 A76 H63 H63 H 0 1 N N N 8.104 -1.221 12.110 -3.739 -0.601 -2.996 H63 A76 81 A76 H64 H64 H 0 1 N N N 8.588 -0.992 9.687 -4.595 -0.519 -5.303 H64 A76 82 A76 H65 H65 H 0 1 N N N 8.190 1.169 8.547 -4.884 1.649 -6.432 H65 A76 83 A76 H66 H66 H 0 1 N N N 7.387 3.113 9.830 -4.317 3.735 -5.254 H66 A76 84 A76 H67 H67 H 0 1 N N N 6.905 2.889 12.247 -3.465 3.653 -2.946 H67 A76 85 A76 H68 H68 H 0 1 N N N 6.658 -0.703 15.876 -1.365 2.158 0.555 H68 A76 86 A76 H69 H69 H 0 1 N N N 5.224 1.633 15.343 -0.958 -0.621 0.092 H69 A76 87 A76 H70 H70 H 0 1 N N N 5.273 -1.475 17.717 0.888 -0.513 -0.064 H70 A76 88 A76 H71 H71 H 0 1 N N N 3.638 -0.307 15.694 0.872 2.282 -0.597 H71 A76 89 A76 H72 H72 H 0 1 N N N 5.700 -3.128 17.187 0.763 -0.576 1.635 H72 A76 90 A76 H73 H73 H 0 1 N N N 4.372 -2.338 14.561 0.597 2.339 1.907 H73 A76 91 A76 H74 H74 H 0 1 N N N 2.934 -2.588 17.294 3.090 0.916 0.870 H74 A76 92 A76 H75 H75 H 0 1 N N N 2.188 -2.243 15.804 2.811 2.674 0.842 H75 A76 93 A76 H76 H76 H 0 1 N N N 2.178 -4.021 13.916 3.500 -0.243 2.963 H76 A76 94 A76 H77 H77 H 0 1 N N N 1.880 -6.473 13.495 4.343 -0.073 5.270 H77 A76 95 A76 H78 H78 H 0 1 N N N 2.416 -8.125 15.290 4.432 2.117 6.390 H78 A76 96 A76 H79 H79 H 0 1 N N N 3.219 -7.340 17.519 3.678 4.138 5.203 H79 A76 97 A76 H80 H80 H 0 1 N N N 3.516 -4.913 17.961 2.839 3.969 2.894 H80 A76 98 A76 H88 H88 H 0 1 N N N 6.744 -6.666 15.941 0.205 0.114 5.998 H88 A76 99 A76 H89 H89 H 0 1 N N N 7.513 -4.048 17.176 1.268 -1.681 3.935 H89 A76 100 A76 H90 H90 H 0 1 N N N 8.565 -5.041 14.519 -1.053 -2.508 4.535 H90 A76 101 A76 H91 H91 H 0 1 N N N 9.483 -6.487 16.295 -2.964 -1.100 3.820 H91 A76 102 A76 H92 H92 H 0 1 N N N 9.927 -5.068 17.252 -2.020 -0.295 5.097 H92 A76 103 A76 H93 H93 H 0 1 N N N 10.722 -5.388 15.707 -1.839 0.213 3.401 H93 A76 104 A76 H94 H94 H 0 1 N N N 10.154 -3.162 14.772 -0.779 -1.277 1.756 H94 A76 105 A76 H95 H95 H 0 1 N N N 9.436 -2.719 16.319 -0.019 -2.804 2.268 H95 A76 106 A76 H96 H96 H 0 1 N N N 8.510 -2.527 14.832 -1.793 -2.670 2.204 H96 A76 107 A76 H1 H1 H 0 1 N N N 6.758 -8.809 16.349 1.796 -3.357 8.170 H1 A76 108 A76 H10 H10 H 0 1 N N N 5.203 -7.981 16.276 2.183 -2.132 9.402 H10 A76 109 A76 H11 H11 H 0 1 N N N 5.392 -9.411 17.284 0.553 -2.843 9.336 H11 A76 110 A76 H2 H2 H 0 1 N N N 6.270 -9.235 19.458 1.023 0.036 9.295 H2 A76 111 A76 H3 H3 H 0 1 N N N 6.808 -7.721 20.122 0.750 0.620 7.636 H3 A76 112 A76 H4 H4 H 0 1 N N N 3.859 -9.659 19.095 -1.078 1.788 9.302 H4 A76 113 A76 H5 H5 H 0 1 N N N 1.537 -9.105 19.894 -3.534 1.677 9.665 H5 A76 114 A76 H6 H6 H 0 1 N N N 3.119 -5.449 21.488 -3.441 -2.344 8.234 H6 A76 115 A76 H7 H7 H 0 1 N N N 1.193 -6.941 21.108 -4.723 -0.436 9.116 H7 A76 116 # 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 A76 C1 O2 DOUB N N 1 A76 C1 N3 SING N N 2 A76 C1 N21 SING N N 3 A76 N3 C4 SING N N 4 A76 N3 C5 SING N N 5 A76 C4 H12 SING N N 6 A76 C4 H13 SING N N 7 A76 C4 H14 SING N N 8 A76 C5 C6 SING N N 9 A76 C5 H15 SING N N 10 A76 C5 H16 SING N N 11 A76 C6 C7 SING Y N 12 A76 C6 N8 DOUB Y N 13 A76 C7 C9 DOUB Y N 14 A76 C7 H17 SING N N 15 A76 N8 C10 SING Y N 16 A76 C9 C11 SING Y N 17 A76 C9 H18 SING N N 18 A76 C10 C11 DOUB Y N 19 A76 C10 H19 SING N N 20 A76 C11 H20 SING N N 21 A76 N21 C22 SING N N 22 A76 N21 H28 SING N N 23 A76 C22 C23 SING N N 24 A76 C22 C25 SING N N 25 A76 C22 H29 SING N N 26 A76 C23 O24 DOUB N N 27 A76 C23 N37 SING N N 28 A76 C25 C26 SING N N 29 A76 C25 C27 SING N N 30 A76 C25 H30 SING N N 31 A76 C26 H31 SING N N 32 A76 C26 H32 SING N N 33 A76 C26 H33 SING N N 34 A76 C27 H34 SING N N 35 A76 C27 H35 SING N N 36 A76 C27 H36 SING N N 37 A76 N37 C38 SING N N 38 A76 N37 H59 SING N N 39 A76 C38 C39 SING N N 40 A76 C38 C46 SING N N 41 A76 C38 H60 SING N N 42 A76 C39 C40 SING N N 43 A76 C39 H61 SING N N 44 A76 C39 H62 SING N N 45 A76 C40 C41 DOUB Y N 46 A76 C40 C45 SING Y N 47 A76 C41 C42 SING Y N 48 A76 C41 H63 SING N N 49 A76 C42 C43 DOUB Y N 50 A76 C42 H64 SING N N 51 A76 C43 C44 SING Y N 52 A76 C43 H65 SING N N 53 A76 C44 C45 DOUB Y N 54 A76 C44 H66 SING N N 55 A76 C45 H67 SING N N 56 A76 C46 O47 SING N N 57 A76 C46 C49 SING N N 58 A76 C46 H68 SING N N 59 A76 O47 H69 SING N N 60 A76 O48 C49 SING N N 61 A76 O48 H70 SING N N 62 A76 C49 C51 SING N N 63 A76 C49 H71 SING N N 64 A76 N50 C51 SING N N 65 A76 N50 C83 SING N N 66 A76 N50 H72 SING N N 67 A76 C51 C52 SING N N 68 A76 C51 H73 SING N N 69 A76 C52 C53 SING N N 70 A76 C52 H74 SING N N 71 A76 C52 H75 SING N N 72 A76 C53 C54 DOUB Y N 73 A76 C53 C58 SING Y N 74 A76 C54 C55 SING Y N 75 A76 C54 H76 SING N N 76 A76 C55 C56 DOUB Y N 77 A76 C55 H77 SING N N 78 A76 C56 C57 SING Y N 79 A76 C56 H78 SING N N 80 A76 C57 C58 DOUB Y N 81 A76 C57 H79 SING N N 82 A76 C58 H80 SING N N 83 A76 N81 C82 SING N N 84 A76 N81 C97 SING N N 85 A76 N81 H88 SING N N 86 A76 C82 C83 SING N N 87 A76 C82 C85 SING N N 88 A76 C82 H89 SING N N 89 A76 C83 O84 DOUB N N 90 A76 C85 C86 SING N N 91 A76 C85 C87 SING N N 92 A76 C85 H90 SING N N 93 A76 C86 H91 SING N N 94 A76 C86 H92 SING N N 95 A76 C86 H93 SING N N 96 A76 C87 H94 SING N N 97 A76 C87 H95 SING N N 98 A76 C87 H96 SING N N 99 A76 C97 O98 DOUB N N 100 A76 C97 N99 SING N N 101 A76 N99 C2 SING N N 102 A76 N99 C3 SING N N 103 A76 C2 H1 SING N N 104 A76 C2 H10 SING N N 105 A76 C2 H11 SING N N 106 A76 C3 C8 SING N N 107 A76 C3 H2 SING N N 108 A76 C3 H3 SING N N 109 A76 C8 C12 SING Y N 110 A76 C8 N10 DOUB Y N 111 A76 C12 C13 DOUB Y N 112 A76 C12 H4 SING N N 113 A76 N10 C14 SING Y N 114 A76 C13 C15 SING Y N 115 A76 C13 H5 SING N N 116 A76 C14 C15 DOUB Y N 117 A76 C14 H6 SING N N 118 A76 C15 H7 SING N N 119 # 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 A76 SMILES ACDLabs 10.04 "O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C" A76 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C" A76 SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C" A76 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4" A76 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4" A76 InChI InChI 1.03 ;InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1 ; A76 InChIKey InChI 1.03 QPVWMQXBTCSLCB-RRUVMKMCSA-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 A76 "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name) ; A76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-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 A76 "Create component" 1999-07-08 RCSB A76 "Modify descriptor" 2011-06-04 RCSB #