data_AI # _chem_comp.id AI _chem_comp.name "(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H64 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-03 _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 801.029 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AI _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 Y _chem_comp.pdbx_model_coordinates_db_code ? _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 AI C4 C4 C 0 1 Y N N 26.642 -32.266 10.406 6.037 -3.491 -2.240 C4 AI 1 AI C14 C14 C 0 1 N N S 22.497 -36.632 13.072 1.473 2.606 -0.122 C14 AI 2 AI C5 C5 C 0 1 Y N N 27.960 -32.068 10.794 6.879 -4.581 -2.344 C5 AI 3 AI C6 C6 C 0 1 Y N N 28.965 -32.906 10.247 7.554 -5.024 -1.216 C6 AI 4 AI C11 C11 C 0 1 N N N 21.135 -39.092 9.081 6.986 1.344 -1.639 C11 AI 5 AI C7 C7 C 0 1 Y N N 28.612 -33.909 9.338 7.355 -4.350 -0.021 C7 AI 6 AI C8 C8 C 0 1 N N N 27.333 -37.264 8.754 8.503 -1.516 1.962 C8 AI 7 AI C9 C9 C 0 1 N N S 23.123 -37.702 9.550 5.066 1.290 -0.041 C9 AI 8 AI C10 C10 C 0 1 N N N 22.587 -38.901 8.817 5.468 1.487 -1.504 C10 AI 9 AI C12 C12 C 0 1 N N N 22.611 -38.837 7.353 4.777 0.431 -2.369 C12 AI 10 AI C13 C13 C 0 1 N N N 23.015 -37.885 11.037 3.567 1.376 0.084 C13 AI 11 AI N1 N1 N 0 1 N N N 26.319 -36.273 8.566 7.173 -1.374 1.366 N1 AI 12 AI N2 N2 N 0 1 Y N N 26.324 -33.230 9.537 5.868 -2.877 -1.085 N2 AI 13 AI C3 C3 C 0 1 Y N N 27.265 -34.043 9.002 6.496 -3.267 0.006 C3 AI 14 AI N3 N3 N 0 1 N N N 24.498 -37.493 9.260 5.520 -0.025 0.418 N3 AI 15 AI O1 O1 O 0 1 N N N 24.265 -35.466 8.596 7.555 0.753 0.850 O1 AI 16 AI C1 C1 C 0 1 N N N 24.974 -36.366 8.799 6.777 -0.182 0.877 C1 AI 17 AI C2 C2 C 0 1 N N N 26.862 -35.075 8.071 6.272 -2.527 1.300 C2 AI 18 AI O2 O2 O 0 1 N N N 23.210 -38.919 11.542 2.943 0.448 0.555 O2 AI 19 AI N4 N4 N 0 1 N N N 22.689 -36.791 11.667 2.919 2.484 -0.328 N4 AI 20 AI C15 C15 C 0 1 N N N 23.618 -35.742 13.574 1.203 3.148 1.283 C15 AI 21 AI C16 C16 C 0 1 Y N N 25.066 -36.093 13.401 1.625 2.107 2.322 C16 AI 22 AI C17 C17 C 0 1 Y N N 25.903 -35.269 12.638 1.472 2.695 3.726 C17 AI 23 AI C18 C18 C 0 1 Y N N 27.252 -35.588 12.474 1.894 1.654 4.764 C18 AI 24 AI C19 C19 C 0 1 Y N N 27.762 -36.710 13.055 1.009 0.413 4.632 C19 AI 25 AI C20 C20 C 0 1 Y N N 26.970 -37.540 13.810 1.162 -0.175 3.228 C20 AI 26 AI C21 C21 C 0 1 Y N N 25.626 -37.218 13.971 0.740 0.866 2.189 C21 AI 27 AI C22 C22 C 0 1 N N S 21.134 -36.020 13.404 0.889 3.566 -1.160 C22 AI 28 AI O3 O3 O 0 1 N N N 21.093 -34.664 13.166 1.482 4.857 -1.001 O3 AI 29 AI C23 C23 C 0 1 N N S 20.641 -36.312 14.822 -0.624 3.672 -0.962 C23 AI 30 AI O4 O4 O 0 1 N N N 19.442 -35.667 15.026 -1.174 4.546 -1.950 O4 AI 31 AI C24 C24 C 0 1 N N S 20.389 -37.796 15.170 -1.255 2.285 -1.101 C24 AI 32 AI C25 C25 C 0 1 N N N 19.034 -38.358 14.731 -0.987 1.741 -2.506 C25 AI 33 AI C26 C26 C 0 1 N N N 18.798 -39.797 15.140 -1.536 0.342 -2.617 C26 AI 34 AI C27 C27 C 0 1 N N N 17.383 -40.108 15.507 -2.837 0.142 -3.039 C27 AI 35 AI C28 C28 C 0 1 N N N 16.991 -41.577 15.469 -3.341 -1.141 -3.140 C28 AI 36 AI C29 C29 C 0 1 N N N 18.144 -42.511 15.290 -2.544 -2.224 -2.821 C29 AI 37 AI C30 C30 C 0 1 N N N 19.016 -42.144 14.137 -1.243 -2.024 -2.400 C30 AI 38 AI C31 C31 C 0 1 N N N 19.352 -40.685 14.112 -0.737 -0.741 -2.302 C31 AI 39 AI N5 N5 N 0 1 N N N 20.488 -38.060 16.592 -2.700 2.381 -0.883 N5 AI 40 AI C32 C32 C 0 1 N N N 21.335 -38.846 17.229 -3.391 1.305 -0.458 C32 AI 41 AI O5 O5 O 0 1 N N N 22.159 -39.471 16.698 -2.804 0.286 -0.162 O5 AI 42 AI C33 C33 C 0 1 N N S 21.142 -38.891 18.745 -4.893 1.367 -0.350 C33 AI 43 AI C34 C34 C 0 1 N N N 22.430 -39.070 19.481 -5.283 1.959 1.006 C34 AI 44 AI C35 C35 C 0 1 N N N 22.331 -39.139 20.964 -4.717 1.084 2.126 C35 AI 45 AI C36 C36 C 0 1 N N N 23.307 -37.873 19.231 -4.714 3.374 1.127 C36 AI 46 AI N6 N6 N 0 1 N N N 20.225 -39.940 19.022 -5.448 0.017 -0.472 N6 AI 47 AI C37 C37 C 0 1 N N N 19.029 -39.742 19.498 -6.712 -0.156 -0.906 C37 AI 48 AI O6 O6 O 0 1 N N N 18.620 -38.687 19.744 -7.424 0.810 -1.104 O6 AI 49 AI N7 N7 N 0 1 N N N 18.269 -40.821 19.691 -7.187 -1.399 -1.119 N7 AI 50 AI C38 C38 C 0 1 N N N 18.609 -42.200 19.443 -8.523 -1.583 -1.692 C38 AI 51 AI C39 C39 C 0 1 N N N 16.938 -40.750 20.197 -6.368 -2.565 -0.779 C39 AI 52 AI C40 C40 C 0 1 Y N N 15.889 -40.546 19.247 -6.646 -2.976 0.644 C40 AI 53 AI C41 C41 C 0 1 Y N N 15.097 -41.602 18.871 -7.577 -3.965 0.900 C41 AI 54 AI N8 N8 N 0 1 Y N N 15.711 -39.287 18.735 -5.994 -2.391 1.630 N8 AI 55 AI C42 C42 C 0 1 Y N N 14.756 -39.012 17.837 -6.208 -2.715 2.890 C42 AI 56 AI C43 C43 C 0 1 Y N N 13.915 -40.042 17.410 -7.123 -3.695 3.223 C43 AI 57 AI C44 C44 C 0 1 Y N N 14.094 -41.332 17.932 -7.824 -4.336 2.213 C44 AI 58 AI H4 H4 H 0 1 N N N 25.865 -31.634 10.811 5.508 -3.140 -3.114 H4 AI 59 AI H14 H14 H 0 1 N N N 22.516 -37.616 13.563 1.007 1.627 -0.229 H14 AI 60 AI H5 H5 H 0 1 N N N 28.215 -31.291 11.499 7.011 -5.082 -3.292 H5 AI 61 AI H6 H6 H 0 1 N N N 29.998 -32.770 10.531 8.219 -5.874 -1.268 H6 AI 62 AI H111 1H11 H 0 0 N N N 20.798 -40.030 8.615 7.265 1.416 -2.690 H111 AI 63 AI H112 2H11 H 0 0 N N N 20.571 -38.248 8.656 7.477 2.138 -1.077 H112 AI 64 AI H113 3H11 H 0 0 N N N 20.962 -39.139 10.166 7.296 0.376 -1.247 H113 AI 65 AI H7 H7 H 0 1 N N N 29.360 -34.560 8.909 7.864 -4.668 0.877 H7 AI 66 AI H81 1H8 H 0 1 N N N 26.886 -38.166 9.198 8.989 -0.542 2.003 H81 AI 67 AI H82 2H8 H 0 1 N N N 28.110 -36.870 9.426 8.408 -1.918 2.971 H82 AI 68 AI H83 3H8 H 0 1 N N N 27.782 -37.518 7.783 9.102 -2.196 1.356 H83 AI 69 AI H9 H9 H 0 1 N N N 22.522 -36.843 9.218 5.527 2.067 0.570 H9 AI 70 AI H10 H10 H 0 1 N N N 23.256 -39.692 9.188 5.166 2.481 -1.833 H10 AI 71 AI H121 1H12 H 0 0 N N N 21.719 -39.338 6.950 5.079 -0.563 -2.040 H121 AI 72 AI H122 2H12 H 0 0 N N N 23.515 -39.340 6.979 3.696 0.533 -2.273 H122 AI 73 AI H123 3H12 H 0 0 N N N 22.617 -37.785 7.031 5.064 0.572 -3.411 H123 AI 74 AI HN3 HN3 H 0 1 N N N 25.135 -38.248 9.417 4.915 -0.783 0.391 HN3 AI 75 AI H21A 1H2 H 0 0 N N N 26.034 -34.619 7.509 6.473 -3.194 2.139 H21A AI 76 AI H22A 2H2 H 0 0 N N N 27.765 -35.354 7.509 5.238 -2.185 1.348 H22A AI 77 AI HN4 HN4 H 0 1 N N N 22.559 -35.975 11.104 3.409 3.200 -0.761 HN4 AI 78 AI H151 1H15 H 0 0 N N N 23.492 -35.801 14.665 1.773 4.064 1.435 H151 AI 79 AI H152 2H15 H 0 0 N N N 23.486 -34.784 13.049 0.139 3.359 1.393 H152 AI 80 AI H17 H17 H 0 1 N N N 25.502 -34.380 12.173 0.431 2.972 3.892 H17 AI 81 AI H18 H18 H 0 1 N N N 27.891 -34.946 11.887 1.785 2.073 5.764 H18 AI 82 AI H19 H19 H 0 1 N N N 28.806 -36.951 12.920 -0.032 0.690 4.798 H19 AI 83 AI H20 H20 H 0 1 N N N 27.383 -38.426 14.270 0.532 -1.059 3.133 H20 AI 84 AI H21 H21 H 0 1 N N N 25.000 -37.870 14.562 0.849 0.447 1.189 H21 AI 85 AI H22 H22 H 0 1 N N N 20.443 -36.526 12.714 1.100 3.190 -2.161 H22 AI 86 AI HO3 HO3 H 0 1 N N N 21.084 -34.197 13.993 1.272 5.152 -0.104 HO3 AI 87 AI H23 H23 H 0 1 N N N 21.464 -35.964 15.463 -0.834 4.068 0.031 H23 AI 88 AI HO4 HO4 H 0 1 N N N 19.316 -35.518 15.956 -0.966 4.160 -2.812 HO4 AI 89 AI H24 H24 H 0 1 N N N 21.185 -38.297 14.599 -0.820 1.612 -0.362 H24 AI 90 AI H251 1H25 H 0 0 N N N 19.019 -38.332 13.631 -1.472 2.382 -3.242 H251 AI 91 AI H252 2H25 H 0 0 N N N 18.247 -37.742 15.190 0.087 1.725 -2.691 H252 AI 92 AI H26 H26 H 0 1 N N N 19.336 -39.975 16.083 ? ? ? H26 AI 93 AI H271 1H27 H 0 0 N N N 16.760 -39.612 14.748 ? ? ? H271 AI 94 AI H272 2H27 H 0 0 N N N 17.226 -39.753 16.536 -3.460 0.988 -3.289 H272 AI 95 AI H281 1H28 H 0 0 N N N 16.333 -41.710 14.598 ? ? ? H281 AI 96 AI H282 2H28 H 0 0 N N N 16.501 -41.822 16.423 -4.358 -1.297 -3.469 H282 AI 97 AI H291 1H29 H 0 0 N N N 17.732 -43.511 15.089 ? ? ? H291 AI 98 AI H292 2H29 H 0 0 N N N 18.753 -42.488 16.206 -2.938 -3.226 -2.899 H292 AI 99 AI H301 1H30 H 0 0 N N N 18.466 -42.377 13.213 ? ? ? H301 AI 100 AI H302 2H30 H 0 0 N N N 19.953 -42.716 14.213 -0.620 -2.870 -2.150 H302 AI 101 AI H311 1H31 H 0 0 N N N 20.436 -40.660 14.298 ? ? ? H311 AI 102 AI H312 2H31 H 0 0 N N N 18.989 -40.302 13.147 0.280 -0.585 -1.974 H312 AI 103 AI HN5 HN5 H 0 1 N N N 19.825 -37.582 17.168 -3.160 3.220 -1.044 HN5 AI 104 AI H33 H33 H 0 1 N N N 20.744 -37.928 19.098 -5.288 1.996 -1.148 H33 AI 105 AI H34 H34 H 0 1 N N N 22.812 -40.031 19.107 -6.369 1.995 1.087 H34 AI 106 AI H351 1H35 H 0 0 N N N 21.792 -40.053 21.253 -3.630 1.047 2.044 H351 AI 107 AI H352 2H35 H 0 0 N N N 21.786 -38.259 21.336 -4.995 1.505 3.092 H352 AI 108 AI H353 3H35 H 0 0 N N N 23.341 -39.156 21.399 -5.122 0.076 2.039 H353 AI 109 AI H361 1H36 H 0 0 N N N 22.791 -37.175 18.556 -3.625 3.328 1.138 H361 AI 110 AI H362 2H36 H 0 0 N N N 24.250 -38.200 18.770 -5.044 3.972 0.278 H362 AI 111 AI H363 3H36 H 0 0 N N N 23.521 -37.369 20.185 -5.068 3.830 2.052 H363 AI 112 AI HN6 HN6 H 0 1 N N N 20.513 -40.881 18.842 -4.905 -0.753 -0.240 HN6 AI 113 AI H381 1H38 H 0 0 N N N 17.822 -42.851 19.853 -8.941 -0.613 -1.961 H381 AI 114 AI H382 2H38 H 0 0 N N N 19.568 -42.434 19.928 -8.453 -2.208 -2.582 H382 AI 115 AI H383 3H38 H 0 0 N N N 18.696 -42.368 18.359 -9.169 -2.066 -0.959 H383 AI 116 AI H391 1H39 H 0 0 N N N 16.921 -39.859 20.841 -6.613 -3.389 -1.450 H391 AI 117 AI H392 2H39 H 0 0 N N N 16.734 -41.706 20.701 -5.314 -2.311 -0.885 H392 AI 118 AI H41 H41 H 0 1 N N N 15.240 -42.592 19.279 -8.105 -4.442 0.088 H41 AI 119 AI H42 H42 H 0 1 N N N 14.638 -38.011 17.450 -5.657 -2.211 3.671 H42 AI 120 AI H43 H43 H 0 1 N N N 13.137 -39.848 16.687 -7.291 -3.958 4.257 H43 AI 121 AI H44 H44 H 0 1 N N N 13.446 -42.131 17.604 -8.546 -5.105 2.443 H44 AI 122 # 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 AI C4 C5 SING Y N 1 AI C4 N2 DOUB Y N 2 AI C4 H4 SING N N 3 AI C14 N4 SING N N 4 AI C14 C15 SING N N 5 AI C14 C22 SING N N 6 AI C14 H14 SING N N 7 AI C5 C6 DOUB Y N 8 AI C5 H5 SING N N 9 AI C6 C7 SING Y N 10 AI C6 H6 SING N N 11 AI C11 C10 SING N N 12 AI C11 H111 SING N N 13 AI C11 H112 SING N N 14 AI C11 H113 SING N N 15 AI C7 C3 DOUB Y N 16 AI C7 H7 SING N N 17 AI C8 N1 SING N N 18 AI C8 H81 SING N N 19 AI C8 H82 SING N N 20 AI C8 H83 SING N N 21 AI C9 C10 SING N N 22 AI C9 C13 SING N N 23 AI C9 N3 SING N N 24 AI C9 H9 SING N N 25 AI C10 C12 SING N N 26 AI C10 H10 SING N N 27 AI C12 H121 SING N N 28 AI C12 H122 SING N N 29 AI C12 H123 SING N N 30 AI C13 O2 DOUB N N 31 AI C13 N4 SING N N 32 AI N1 C1 SING N N 33 AI N1 C2 SING N N 34 AI N2 C3 SING Y N 35 AI C3 C2 SING N N 36 AI N3 C1 SING N N 37 AI N3 HN3 SING N N 38 AI O1 C1 DOUB N N 39 AI C2 H21A SING N N 40 AI C2 H22A SING N N 41 AI N4 HN4 SING N N 42 AI C15 C16 SING N N 43 AI C15 H151 SING N N 44 AI C15 H152 SING N N 45 AI C16 C17 SING Y N 46 AI C16 C21 DOUB Y N 47 AI C17 C18 DOUB Y N 48 AI C17 H17 SING N N 49 AI C18 C19 SING Y N 50 AI C18 H18 SING N N 51 AI C19 C20 DOUB Y N 52 AI C19 H19 SING N N 53 AI C20 C21 SING Y N 54 AI C20 H20 SING N N 55 AI C21 H21 SING N N 56 AI C22 O3 SING N N 57 AI C22 C23 SING N N 58 AI C22 H22 SING N N 59 AI O3 HO3 SING N N 60 AI C23 O4 SING N N 61 AI C23 C24 SING N N 62 AI C23 H23 SING N N 63 AI O4 HO4 SING N N 64 AI C24 C25 SING N N 65 AI C24 N5 SING N N 66 AI C24 H24 SING N N 67 AI C25 C26 SING N N 68 AI C25 H251 SING N N 69 AI C25 H252 SING N N 70 AI C26 C27 SING N N 71 AI C26 C31 SING N N 72 AI C26 H26 SING N N 73 AI C27 C28 SING N N 74 AI C27 H271 SING N N 75 AI C27 H272 SING N N 76 AI C28 C29 SING N N 77 AI C28 H281 SING N N 78 AI C28 H282 SING N N 79 AI C29 C30 SING N N 80 AI C29 H291 SING N N 81 AI C29 H292 SING N N 82 AI C30 C31 SING N N 83 AI C30 H301 SING N N 84 AI C30 H302 SING N N 85 AI C31 H311 SING N N 86 AI C31 H312 SING N N 87 AI N5 C32 SING N N 88 AI N5 HN5 SING N N 89 AI C32 O5 DOUB N N 90 AI C32 C33 SING N N 91 AI C33 C34 SING N N 92 AI C33 N6 SING N N 93 AI C33 H33 SING N N 94 AI C34 C35 SING N N 95 AI C34 C36 SING N N 96 AI C34 H34 SING N N 97 AI C35 H351 SING N N 98 AI C35 H352 SING N N 99 AI C35 H353 SING N N 100 AI C36 H361 SING N N 101 AI C36 H362 SING N N 102 AI C36 H363 SING N N 103 AI N6 C37 SING N N 104 AI N6 HN6 SING N N 105 AI C37 O6 DOUB N N 106 AI C37 N7 SING N N 107 AI N7 C38 SING N N 108 AI N7 C39 SING N N 109 AI C38 H381 SING N N 110 AI C38 H382 SING N N 111 AI C38 H383 SING N N 112 AI C39 C40 SING N N 113 AI C39 H391 SING N N 114 AI C39 H392 SING N N 115 AI C40 C41 SING Y N 116 AI C40 N8 DOUB Y N 117 AI C41 C44 DOUB Y N 118 AI C41 H41 SING N N 119 AI N8 C42 SING Y N 120 AI C42 C43 DOUB Y N 121 AI C42 H42 SING N N 122 AI C43 C44 SING Y N 123 AI C43 H43 SING N N 124 AI C44 H44 SING N N 125 # 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 AI 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" AI 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" AI 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" AI 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" AI 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" AI InChI InChI 1.03 ;InChI=1S/C44H64N8O6/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/h7,9-10,13-18,21-24,29-30,32,35-40,53-54H,8,11-12,19-20,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/m0/s1 ; AI InChIKey InChI 1.03 JQIFSYRTTKZQMY-UNHORJANSA-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 AI "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-cyclohexyl-3,4-dihydroxy-6-phenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name) ; AI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S,3S,4S,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1-phenyl-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 AI "Create component" 2006-02-03 RCSB AI "Modify descriptor" 2011-06-04 RCSB #