data_A85 # _chem_comp.id A85 _chem_comp.name "N-{1-BENZYL-2,2-DIFLUORO-3,3-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 H56 F2 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 830.962 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A85 _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 1DIF _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 A85 C1 C1 C 0 1 N N N 3.371 3.244 10.692 0.707 0.815 6.737 C1 A85 1 A85 O2 O2 O 0 1 N N N 3.158 3.923 11.678 0.261 1.868 7.149 O2 A85 2 A85 N3 N3 N 0 1 N N N 3.936 3.788 9.588 1.396 0.004 7.565 N3 A85 3 A85 C4 C4 C 0 1 N N N 4.356 3.041 8.410 1.523 0.345 8.984 C4 A85 4 A85 C5 C5 C 0 1 N N N 4.208 5.197 9.557 2.017 -1.216 7.046 C5 A85 5 A85 C6 C6 C 0 1 Y N N 5.553 5.501 10.164 3.419 -0.911 6.588 C6 A85 6 A85 C7 C7 C 0 1 Y N N 5.699 5.562 11.575 4.200 -1.921 6.058 C7 A85 7 A85 N8 N8 N 0 1 Y N N 6.563 5.750 9.295 3.886 0.317 6.692 N8 A85 8 A85 C9 C9 C 0 1 Y N N 6.946 5.905 12.110 5.489 -1.630 5.639 C9 A85 9 A85 C10 C10 C 0 1 Y N N 7.748 6.102 9.844 5.109 0.629 6.308 C10 A85 10 A85 C11 C11 C 0 1 Y N N 7.994 6.190 11.234 5.947 -0.327 5.769 C11 A85 11 A85 N21 N21 N 0 1 N N N 3.042 1.938 10.659 0.514 0.458 5.451 N21 A85 12 A85 C22 C22 C 0 1 N N S 2.526 1.255 11.840 -0.135 1.386 4.523 C22 A85 13 A85 C23 C23 C 0 1 N N N 3.601 0.324 12.392 -0.880 0.605 3.471 C23 A85 14 A85 O24 O24 O 0 1 N N N 3.653 -0.876 12.143 -0.596 -0.555 3.263 O24 A85 15 A85 C25 C25 C 0 1 N N N 1.212 0.540 11.536 0.923 2.263 3.853 C25 A85 16 A85 C26 C26 C 0 1 N N N 0.690 -0.189 12.781 1.816 1.395 2.964 C26 A85 17 A85 C27 C27 C 0 1 N N N 0.127 1.502 11.010 0.236 3.330 2.998 C27 A85 18 A85 N37 N37 N 0 1 N N N 4.471 0.944 13.189 -1.861 1.196 2.761 N37 A85 19 A85 C38 C38 C 0 1 N N S 5.417 0.204 14.026 -2.686 0.401 1.848 C38 A85 20 A85 C39 C39 C 0 1 N N N 6.758 0.906 14.010 -3.999 0.028 2.540 C39 A85 21 A85 C40 C40 C 0 1 Y N N 7.191 0.995 12.600 -3.702 -0.776 3.779 C40 A85 22 A85 C41 C41 C 0 1 Y N N 6.962 2.166 11.877 -3.514 -0.136 4.990 C41 A85 23 A85 C42 C42 C 0 1 Y N N 7.318 2.226 10.529 -3.243 -0.875 6.127 C42 A85 24 A85 C43 C43 C 0 1 Y N N 7.891 1.111 9.916 -3.160 -2.252 6.052 C43 A85 25 A85 C44 C44 C 0 1 Y N N 8.126 -0.059 10.646 -3.349 -2.892 4.841 C44 A85 26 A85 C45 C45 C 0 1 Y N N 7.779 -0.117 11.986 -3.625 -2.154 3.706 C45 A85 27 A85 C46 C46 C 0 1 N N N 4.831 0.073 15.435 -2.986 1.218 0.590 C46 A85 28 A85 F1 F1 F 0 1 N N N 4.990 1.228 16.118 -3.582 2.431 0.953 F1 A85 29 A85 F2 F2 F 0 1 N N N 3.491 -0.055 15.395 -3.857 0.500 -0.235 F2 A85 30 A85 C49 C49 C 0 1 N N N 5.351 -1.075 16.312 -1.683 1.496 -0.161 C49 A85 31 A85 O47 O47 O 0 1 N N N 6.728 -1.148 16.133 -0.604 1.579 0.771 O47 A85 32 A85 O48 O48 O 0 1 N N N 5.140 -0.754 17.649 -1.796 2.731 -0.870 O48 A85 33 A85 N50 N50 N 0 1 N N N 5.672 -3.451 16.415 -0.243 0.692 -1.967 N50 A85 34 A85 C51 C51 C 0 1 N N S 4.725 -2.442 15.974 -1.415 0.361 -1.152 C51 A85 35 A85 C52 C52 C 0 1 N N N 3.338 -2.744 16.581 -1.151 -0.935 -0.383 C52 A85 36 A85 C53 C53 C 0 1 Y N N 2.969 -4.164 16.273 -0.970 -2.069 -1.359 C53 A85 37 A85 C54 C54 C 0 1 Y N N 2.523 -4.526 14.994 0.288 -2.371 -1.842 C54 A85 38 A85 C55 C55 C 0 1 Y N N 2.246 -5.869 14.683 0.454 -3.411 -2.737 C55 A85 39 A85 C56 C56 C 0 1 Y N N 2.426 -6.858 15.646 -0.639 -4.150 -3.148 C56 A85 40 A85 C57 C57 C 0 1 Y N N 2.870 -6.495 16.916 -1.898 -3.848 -2.665 C57 A85 41 A85 C58 C58 C 0 1 Y N N 3.135 -5.162 17.234 -2.063 -2.811 -1.767 C58 A85 42 A85 N81 N81 N 0 1 N N N 7.086 -6.163 16.648 0.992 -0.192 -5.329 N81 A85 43 A85 C82 C82 C 0 1 N N S 7.601 -4.863 16.297 1.101 0.479 -4.032 C82 A85 44 A85 C83 C83 C 0 1 N N N 6.508 -4.071 15.586 -0.148 0.228 -3.229 C83 A85 45 A85 O84 O84 O 0 1 N N N 6.424 -3.960 14.381 -1.069 -0.390 -3.719 O84 A85 46 A85 C85 C85 C 0 1 N N N 8.908 -4.976 15.521 1.274 1.984 -4.250 C85 A85 47 A85 C86 C86 C 0 1 N N N 9.812 -5.917 16.329 2.568 2.242 -5.025 C86 A85 48 A85 C87 C87 C 0 1 N N N 9.558 -3.593 15.278 0.085 2.523 -5.048 C87 A85 49 A85 C97 C97 C 0 1 N N N 6.860 -6.557 17.931 2.101 -0.638 -5.952 C97 A85 50 A85 O98 O98 O 0 1 N N N 7.185 -5.867 18.891 3.196 -0.431 -5.466 O98 A85 51 A85 N99 N99 N 0 1 N N N 6.294 -7.770 18.131 1.996 -1.313 -7.114 N99 A85 52 A85 C2 C2 C 0 1 N N N 5.869 -8.630 17.016 3.192 -1.876 -7.745 C2 A85 53 A85 C3 C3 C 0 1 N N N 6.061 -8.257 19.487 0.685 -1.483 -7.746 C3 A85 54 A85 C8 C8 C 0 1 Y N N 4.668 -7.893 19.962 0.426 -0.331 -8.683 C8 A85 55 A85 C12 C12 C 0 1 Y N N 4.429 -6.626 20.536 -0.758 -0.282 -9.393 C12 A85 56 A85 N10 N10 N 0 1 Y N N 3.696 -8.820 19.807 1.330 0.619 -8.811 N10 A85 57 A85 C13 C13 C 0 1 Y N N 3.130 -6.316 20.958 -0.986 0.781 -10.252 C13 A85 58 A85 C14 C14 C 0 1 Y N N 2.462 -8.500 20.203 1.148 1.643 -9.622 C14 A85 59 A85 C15 C15 C 0 1 Y N N 2.128 -7.274 20.783 -0.010 1.760 -10.365 C15 A85 60 A85 H12 H12 H 0 1 N N N 5.025 2.227 8.691 1.078 1.323 9.164 H12 A85 61 A85 H13 H13 H 0 1 N N N 4.877 3.665 7.682 1.008 -0.404 9.585 H13 A85 62 A85 H14 H14 H 0 1 N N N 3.486 2.604 7.922 2.577 0.368 9.259 H14 A85 63 A85 H15 H15 H 0 1 N N N 4.195 5.562 8.530 2.047 -1.971 7.832 H15 A85 64 A85 H16 H16 H 0 1 N N N 3.418 5.749 10.064 1.433 -1.591 6.205 H16 A85 65 A85 H17 H17 H 0 1 N N N 4.873 5.350 12.240 3.811 -2.925 5.972 H17 A85 66 A85 H18 H18 H 0 1 N N N 7.085 5.931 13.181 6.122 -2.399 5.221 H18 A85 67 A85 H19 H19 H 0 1 N N N 8.572 6.304 9.168 5.458 1.646 6.413 H19 A85 68 A85 H20 H20 H 0 1 N N N 8.975 6.451 11.611 6.945 -0.064 5.453 H20 A85 69 A85 H28 H28 H 0 1 N N N 3.161 1.367 9.843 0.806 -0.413 5.141 H28 A85 70 A85 H29 H29 H 0 1 N N N 2.305 1.989 12.617 -0.835 2.016 5.071 H29 A85 71 A85 H30 H30 H 0 1 N N N 1.408 -0.206 10.763 1.532 2.746 4.617 H30 A85 72 A85 H31 H31 H 0 1 N N N 0.490 0.497 13.606 2.571 2.019 2.486 H31 A85 73 A85 H32 H32 H 0 1 N N N 1.389 -0.945 13.143 2.306 0.634 3.573 H32 A85 74 A85 H33 H33 H 0 1 N N N -0.237 -0.722 12.564 1.208 0.911 2.200 H33 A85 75 A85 H34 H34 H 0 1 N N N 0.438 1.978 10.077 -0.347 2.847 2.215 H34 A85 76 A85 H35 H35 H 0 1 N N N -0.082 2.299 11.723 -0.423 3.928 3.626 H35 A85 77 A85 H36 H36 H 0 1 N N N -0.803 0.976 10.800 0.990 3.973 2.545 H36 A85 78 A85 H59 H59 H 0 1 N N N 4.472 1.942 13.253 -2.021 2.148 2.855 H59 A85 79 A85 H60 H60 H 0 1 N N N 5.530 -0.798 13.610 -2.150 -0.506 1.572 H60 A85 80 A85 H61 H61 H 0 1 N N N 7.550 0.426 14.576 -4.534 0.937 2.816 H61 A85 81 A85 H62 H62 H 0 1 N N N 6.671 1.905 14.444 -4.612 -0.562 1.860 H62 A85 82 A85 H63 H63 H 0 1 N N N 6.518 3.031 12.352 -3.579 0.939 5.048 H63 A85 83 A85 H64 H64 H 0 1 N N N 7.165 3.133 9.963 -3.095 -0.375 7.073 H64 A85 84 A85 H65 H65 H 0 1 N N N 8.149 1.160 8.866 -2.947 -2.829 6.940 H65 A85 85 A85 H66 H66 H 0 1 N N N 8.580 -0.913 10.162 -3.283 -3.968 4.783 H66 A85 86 A85 H67 H67 H 0 1 N N N 7.965 -1.022 12.545 -3.772 -2.653 2.760 H67 A85 87 A85 H68 H68 H 0 1 N N N 6.903 -1.427 15.250 -0.562 0.727 1.227 H68 A85 88 A85 H69 H69 H 0 1 N N N 4.426 -0.137 17.629 -2.579 2.660 -1.432 H69 A85 89 A85 H72 H72 H 0 1 N N N 5.695 -3.667 17.390 0.463 1.245 -1.599 H72 A85 90 A85 H73 H73 H 0 1 N N N 4.612 -2.505 14.891 -2.282 0.230 -1.798 H73 A85 91 A85 H74 H74 H 0 1 N N N 2.567 -2.078 16.195 -0.248 -0.824 0.216 H74 A85 92 A85 H75 H75 H 0 1 N N N 3.347 -2.598 17.664 -1.998 -1.148 0.269 H75 A85 93 A85 H76 H76 H 0 1 N N N 2.386 -3.762 14.245 1.143 -1.794 -1.520 H76 A85 94 A85 H77 H77 H 0 1 N N N 1.894 -6.130 13.696 1.438 -3.647 -3.114 H77 A85 95 A85 H78 H78 H 0 1 N N N 2.231 -7.897 15.431 -0.509 -4.962 -3.848 H78 A85 96 A85 H79 H79 H 0 1 N N N 3.000 -7.255 17.673 -2.753 -4.425 -2.987 H79 A85 97 A85 H80 H80 H 0 1 N N N 3.475 -4.909 18.231 -3.047 -2.575 -1.389 H80 A85 98 A85 H88 H88 H 0 1 N N N 6.852 -6.740 15.858 0.122 -0.316 -5.739 H88 A85 99 A85 H89 H89 H 0 1 N N N 7.826 -4.320 17.217 1.964 0.090 -3.492 H89 A85 100 A85 H90 H90 H 0 1 N N N 8.707 -5.433 14.547 1.322 2.488 -3.285 H90 A85 101 A85 H91 H91 H 0 1 N N N 10.839 -5.880 15.970 2.690 3.314 -5.180 H91 A85 102 A85 H92 H92 H 0 1 N N N 9.486 -6.955 16.245 3.414 1.858 -4.456 H92 A85 103 A85 H93 H93 H 0 1 N N N 9.830 -5.653 17.389 2.520 1.738 -5.990 H93 A85 104 A85 H94 H94 H 0 1 N N N 8.917 -2.951 14.673 0.085 2.079 -6.044 H94 A85 105 A85 H95 H95 H 0 1 N N N 10.497 -3.692 14.730 -0.842 2.267 -4.536 H95 A85 106 A85 H96 H96 H 0 1 N N N 9.780 -3.071 16.211 0.166 3.607 -5.134 H96 A85 107 A85 H1 H1 H 0 1 N N N 6.738 -8.978 16.458 4.051 -1.730 -7.090 H1 A85 108 A85 H10 H10 H 0 1 N N N 5.212 -8.092 16.331 3.044 -2.943 -7.916 H10 A85 109 A85 H11 H11 H 0 1 N N N 5.320 -9.499 17.380 3.371 -1.376 -8.696 H11 A85 110 A85 H2 H2 H 0 1 N N N 6.173 -9.341 19.505 0.671 -2.418 -8.306 H2 A85 111 A85 H3 H3 H 0 1 N N N 6.821 -7.869 20.166 -0.087 -1.508 -6.978 H3 A85 112 A85 H4 H4 H 0 1 N N N 5.227 -5.903 20.625 -1.496 -1.062 -9.281 H4 A85 113 A85 H5 H5 H 0 1 N N N 2.914 -5.350 21.391 -1.902 0.846 -10.820 H5 A85 114 A85 H6 H6 H 0 1 N N N 1.678 -9.234 20.053 1.913 2.401 -9.704 H6 A85 115 A85 H7 H7 H 0 1 N N N 1.108 -7.070 21.084 -0.155 2.603 -11.025 H7 A85 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 A85 C1 O2 DOUB N N 1 A85 C1 N3 SING N N 2 A85 C1 N21 SING N N 3 A85 N3 C4 SING N N 4 A85 N3 C5 SING N N 5 A85 C4 H12 SING N N 6 A85 C4 H13 SING N N 7 A85 C4 H14 SING N N 8 A85 C5 C6 SING N N 9 A85 C5 H15 SING N N 10 A85 C5 H16 SING N N 11 A85 C6 C7 SING Y N 12 A85 C6 N8 DOUB Y N 13 A85 C7 C9 DOUB Y N 14 A85 C7 H17 SING N N 15 A85 N8 C10 SING Y N 16 A85 C9 C11 SING Y N 17 A85 C9 H18 SING N N 18 A85 C10 C11 DOUB Y N 19 A85 C10 H19 SING N N 20 A85 C11 H20 SING N N 21 A85 N21 C22 SING N N 22 A85 N21 H28 SING N N 23 A85 C22 C23 SING N N 24 A85 C22 C25 SING N N 25 A85 C22 H29 SING N N 26 A85 C23 O24 DOUB N N 27 A85 C23 N37 SING N N 28 A85 C25 C26 SING N N 29 A85 C25 C27 SING N N 30 A85 C25 H30 SING N N 31 A85 C26 H31 SING N N 32 A85 C26 H32 SING N N 33 A85 C26 H33 SING N N 34 A85 C27 H34 SING N N 35 A85 C27 H35 SING N N 36 A85 C27 H36 SING N N 37 A85 N37 C38 SING N N 38 A85 N37 H59 SING N N 39 A85 C38 C39 SING N N 40 A85 C38 C46 SING N N 41 A85 C38 H60 SING N N 42 A85 C39 C40 SING N N 43 A85 C39 H61 SING N N 44 A85 C39 H62 SING N N 45 A85 C40 C41 DOUB Y N 46 A85 C40 C45 SING Y N 47 A85 C41 C42 SING Y N 48 A85 C41 H63 SING N N 49 A85 C42 C43 DOUB Y N 50 A85 C42 H64 SING N N 51 A85 C43 C44 SING Y N 52 A85 C43 H65 SING N N 53 A85 C44 C45 DOUB Y N 54 A85 C44 H66 SING N N 55 A85 C45 H67 SING N N 56 A85 C46 F1 SING N N 57 A85 C46 F2 SING N N 58 A85 C46 C49 SING N N 59 A85 C49 O47 SING N N 60 A85 C49 O48 SING N N 61 A85 C49 C51 SING N N 62 A85 O47 H68 SING N N 63 A85 O48 H69 SING N N 64 A85 N50 C51 SING N N 65 A85 N50 C83 SING N N 66 A85 N50 H72 SING N N 67 A85 C51 C52 SING N N 68 A85 C51 H73 SING N N 69 A85 C52 C53 SING N N 70 A85 C52 H74 SING N N 71 A85 C52 H75 SING N N 72 A85 C53 C54 DOUB Y N 73 A85 C53 C58 SING Y N 74 A85 C54 C55 SING Y N 75 A85 C54 H76 SING N N 76 A85 C55 C56 DOUB Y N 77 A85 C55 H77 SING N N 78 A85 C56 C57 SING Y N 79 A85 C56 H78 SING N N 80 A85 C57 C58 DOUB Y N 81 A85 C57 H79 SING N N 82 A85 C58 H80 SING N N 83 A85 N81 C82 SING N N 84 A85 N81 C97 SING N N 85 A85 N81 H88 SING N N 86 A85 C82 C83 SING N N 87 A85 C82 C85 SING N N 88 A85 C82 H89 SING N N 89 A85 C83 O84 DOUB N N 90 A85 C85 C86 SING N N 91 A85 C85 C87 SING N N 92 A85 C85 H90 SING N N 93 A85 C86 H91 SING N N 94 A85 C86 H92 SING N N 95 A85 C86 H93 SING N N 96 A85 C87 H94 SING N N 97 A85 C87 H95 SING N N 98 A85 C87 H96 SING N N 99 A85 C97 O98 DOUB N N 100 A85 C97 N99 SING N N 101 A85 N99 C2 SING N N 102 A85 N99 C3 SING N N 103 A85 C2 H1 SING N N 104 A85 C2 H10 SING N N 105 A85 C2 H11 SING N N 106 A85 C3 C8 SING N N 107 A85 C3 H2 SING N N 108 A85 C3 H3 SING N N 109 A85 C8 C12 SING Y N 110 A85 C8 N10 DOUB Y N 111 A85 C12 C13 DOUB Y N 112 A85 C12 H4 SING N N 113 A85 N10 C14 SING Y N 114 A85 C13 C15 SING Y N 115 A85 C13 H5 SING N N 116 A85 C14 C15 DOUB Y N 117 A85 C14 H6 SING N N 118 A85 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 A85 SMILES ACDLabs 10.04 "O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(F)(F)C(O)(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C" A85 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C" A85 SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)C(O)(O)C(F)(F)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C" A85 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(C([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)(O)O)NC(=O)N(C)Cc4ccccn4" A85 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)(F)F)(O)O)NC(=O)N(C)Cc4ccccn4" A85 InChI InChI 1.03 ;InChI=1S/C44H56F2N8O6/c1-29(2)37(51-41(57)53(5)27-33-21-13-15-23-47-33)39(55)49-35(25-31-17-9-7-10-18-31)43(45,46)44(59,60)36(26-32-19-11-8-12-20-32)50-40(56)38(30(3)4)52-42(58)54(6)28-34-22-14-16-24-48-34/h7-24,29-30,35-38,59-60H,25-28H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t35-,36-,37-,38-/m0/s1 ; A85 InChIKey InChI 1.03 CGJKKYBHEOTRNM-ZQWQDMLBSA-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 A85 "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S,2'S)-N,N'-[(2S,5S)-3,3-difluoro-4,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name) ; A85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S,5S)-3,3-difluoro-4,4-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 A85 "Create component" 1999-07-08 RCSB A85 "Modify descriptor" 2011-06-04 RCSB #