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 
# 
