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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/f/h47-50H
;
A76 InChIKey         InChI                1.02b QPVWMQXBTCSLCB-QECHWRTQDY 
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 
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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 
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