data_A78
# 
_chem_comp.id                                    A78 
_chem_comp.name                                  N-{1-BENZYL-3-HYDROXY-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 H60 N8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_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                        780.998 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A78 
_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        1HVJ 
_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 
A78 C1  C1  C 0 1 N N N 3.527  3.346  10.758 -6.612  -0.636 -1.663 C1  A78 1   
A78 O2  O2  O 0 1 N N N 3.335  4.009  11.766 -6.314  -0.894 -2.813 O2  A78 2   
A78 N3  N3  N 0 1 N N N 4.010  3.909  9.633  -7.907  -0.616 -1.290 N3  A78 3   
A78 C4  C4  C 0 1 N N N 4.205  3.139  8.401  -8.948  -1.026 -2.236 C4  A78 4   
A78 C5  C5  C 0 1 N N N 4.400  5.336  9.691  -8.274  -0.184 0.061  C5  A78 5   
A78 C6  C6  C 0 1 Y N N 5.886  5.581  9.529  -8.511  1.304  0.066  C6  A78 6   
A78 C7  C7  C 0 1 Y N N 6.406  5.723  8.242  -9.795  1.792  -0.084 C7  A78 7   
A78 N8  N8  N 1 1 Y N N 6.635  5.652  10.639 -7.491  2.126  0.219  N8  A78 8   
A78 C9  C9  C 0 1 Y N N 7.780  5.941  8.112  -10.002 3.162  -0.078 C9  A78 9   
A78 C10 C10 C 0 1 Y N N 7.952  5.847  10.507 -7.650  3.435  0.225  C10 A78 10  
A78 C11 C11 C 0 1 Y N N 8.573  5.997  9.264  -8.905  3.995  0.080  C11 A78 11  
A78 N22 N22 N 0 1 N N N 3.269  2.045  10.734 -5.647  -0.369 -0.761 N22 A78 12  
A78 C23 C23 C 0 1 N N S 2.907  1.346  11.989 -4.237  -0.519 -1.130 C23 A78 13  
A78 C24 C24 C 0 1 N N N 4.064  0.448  12.454 -3.417  -0.772 0.109  C24 A78 14  
A78 O25 O25 O 0 1 N N N 4.113  -0.690 12.027 -3.897  -0.573 1.205  O25 A78 15  
A78 C26 C26 C 0 1 N N N 1.582  0.556  11.790 -3.749  0.760  -1.812 C26 A78 16  
A78 C27 C27 C 0 1 N N N 1.155  -0.239 13.031 -3.719  1.901  -0.793 C27 A78 17  
A78 C28 C28 C 0 1 N N N 0.417  1.447  11.306 -2.342  0.537  -2.369 C28 A78 18  
A78 N38 N38 N 0 1 N N N 4.974  0.964  13.308 -2.151  -1.219 -0.001 N38 A78 19  
A78 C39 C39 C 0 1 N N S 6.168  0.222  13.783 -1.401  -1.599 1.200  C39 A78 20  
A78 C40 C40 C 0 1 N N N 7.438  0.969  13.419 -1.262  -3.121 1.254  C40 A78 21  
A78 C41 C41 C 0 1 Y N N 7.688  0.971  11.948 -2.624  -3.744 1.421  C41 A78 22  
A78 C42 C42 C 0 1 Y N N 7.246  2.035  11.156 -3.370  -4.084 0.308  C42 A78 23  
A78 C43 C43 C 0 1 Y N N 7.467  2.011  9.773  -4.620  -4.655 0.461  C43 A78 24  
A78 C44 C44 C 0 1 Y N N 8.123  0.932  9.194  -5.123  -4.887 1.728  C44 A78 25  
A78 C45 C45 C 0 1 Y N N 8.572  -0.125 9.997  -4.376  -4.549 2.841  C45 A78 26  
A78 C46 C46 C 0 1 Y N N 8.357  -0.111 11.379 -3.125  -3.981 2.688  C46 A78 27  
A78 C47 C47 C 0 1 N N N 6.200  0.122  15.283 -0.011  -0.961 1.155  C47 A78 28  
A78 O48 O48 O 0 1 N N N 5.125  -0.265 17.302 -0.824  1.055  0.100  O48 A78 29  
A78 C49 C49 C 0 1 N N S 4.947  -0.439 15.906 -0.144  0.560  1.255  C49 A78 30  
A78 N50 N50 N 0 1 N N N 5.812  -2.736 16.180 2.011   0.844  0.135  N50 A78 31  
A78 C51 C51 C 0 1 N N S 4.725  -1.934 15.616 1.248   1.190  1.337  C51 A78 32  
A78 C52 C52 C 0 1 N N N 3.372  -2.422 16.165 1.115   2.710  1.436  C52 A78 33  
A78 C53 C53 C 0 1 Y N N 3.125  -3.907 16.027 2.477   3.322  1.640  C53 A78 34  
A78 C54 C54 C 0 1 Y N N 3.391  -4.776 17.098 3.239   3.692  0.548  C54 A78 35  
A78 C55 C55 C 0 1 Y N N 3.155  -6.150 16.955 4.489   4.252  0.735  C55 A78 36  
A78 C56 C56 C 0 1 Y N N 2.656  -6.669 15.752 4.976   4.444  2.014  C56 A78 37  
A78 C57 C57 C 0 1 Y N N 2.384  -5.809 14.686 4.214   4.074  3.107  C57 A78 38  
A78 C58 C58 C 0 1 Y N N 2.619  -4.428 14.822 2.962   3.518  2.920  C58 A78 39  
A78 N81 N81 N 0 1 N N N 7.053  -5.853 16.709 5.577   0.531  -0.763 N81 A78 40  
A78 C82 C82 C 0 1 N N S 7.476  -4.481 16.382 4.144   0.474  -1.062 C82 A78 41  
A78 C83 C83 C 0 1 N N N 6.451  -3.712 15.529 3.359   0.830  0.174  C83 A78 42  
A78 O84 O84 O 0 1 N N N 6.267  -3.961 14.350 3.939   1.103  1.203  O84 A78 43  
A78 C85 C85 C 0 1 N N N 8.822  -4.467 15.644 3.772   -0.940 -1.513 C85 A78 44  
A78 C86 C86 C 0 1 N N N 9.290  -3.027 15.325 4.570   -1.301 -2.768 C86 A78 45  
A78 C87 C87 C 0 1 N N N 9.900  -5.191 16.469 4.100   -1.934 -0.397 C87 A78 46  
A78 C97 C97 C 0 1 N N N 6.929  -6.364 17.926 6.464   0.753  -1.753 C97 A78 47  
A78 O98 O98 O 0 1 N N N 7.255  -5.760 18.936 6.075   0.902  -2.896 O98 A78 48  
A78 N99 N99 N 0 1 N N N 6.402  -7.611 17.999 7.782   0.809  -1.478 N99 A78 49  
A78 C2  C2  C 0 1 N N N 6.012  -8.380 16.812 8.740   1.127  -2.539 C2  A78 50  
A78 C3  C3  C 0 1 N N N 6.142  -8.234 19.299 8.257   0.552  -0.116 C3  A78 51  
A78 C8  C8  C 0 1 Y N N 4.815  -7.811 19.875 8.542   -0.919 0.047  C8  A78 52  
A78 C12 C12 C 0 1 Y N N 3.714  -8.679 19.817 9.829   -1.390 -0.139 C12 A78 53  
A78 N10 N10 N 1 1 Y N N 4.767  -6.587 20.423 7.564   -1.741 0.371  N10 A78 54  
A78 C13 C13 C 0 1 Y N N 2.500  -8.242 20.357 10.081  -2.745 0.013  C13 A78 55  
A78 C14 C14 C 0 1 Y N N 3.592  -6.184 20.934 7.766   -3.036 0.519  C14 A78 56  
A78 C15 C15 C 0 1 Y N N 2.432  -6.969 20.932 9.025   -3.579 0.349  C15 A78 57  
A78 H12 H12 H 0 1 N N N 4.588  3.761  7.592  -8.483  -1.399 -3.148 H12 A78 58  
A78 H13 H13 H 0 1 N N N 4.912  2.323  8.556  -9.555  -1.813 -1.789 H13 A78 59  
A78 H14 H14 H 0 1 N N N 3.259  2.715  8.069  -9.580  -0.170 -2.474 H14 A78 60  
A78 H15 H15 H 0 1 N N N 4.117  5.802  10.635 -9.183  -0.698 0.372  H15 A78 61  
A78 H16 H16 H 0 1 N N N 3.851  5.890  8.930  -7.465  -0.426 0.752  H16 A78 62  
A78 H17 H17 H 0 1 N N N 5.776  5.633  7.372  -10.627 1.114  -0.206 H17 A78 63  
A78 H18 H18 H 0 1 N N N 6.219  5.564  11.526 -6.599  1.758  0.323  H18 A78 64  
A78 H19 H19 H 0 1 N N N 8.233  6.041  7.136  -10.995 3.572  -0.194 H19 A78 65  
A78 H20 H20 H 0 1 N N N 8.576  5.883  11.394 -6.790  4.077  0.349  H20 A78 66  
A78 H21 H21 H 0 1 N N N 9.643  6.131  9.194  -9.029  5.068  0.090  H21 A78 67  
A78 H29 H29 H 0 1 N N N 3.384  1.552  9.867  -5.885  -0.077 0.133  H29 A78 68  
A78 H30 H30 H 0 1 N N N 2.726  2.051  12.798 -4.129  -1.360 -1.815 H30 A78 69  
A78 H31 H31 H 0 1 N N N 1.761  -0.171 10.994 -4.426  1.018  -2.627 H31 A78 70  
A78 H32 H32 H 0 1 N N N 0.227  -0.781 12.842 -3.372  2.813  -1.279 H32 A78 71  
A78 H33 H33 H 0 1 N N N 1.908  -0.970 13.329 -4.722  2.061  -0.397 H33 A78 72  
A78 H34 H34 H 0 1 N N N 0.975  0.421  13.880 -3.043  1.643  0.021  H34 A78 73  
A78 H35 H35 H 0 1 N N N 0.175  2.215  12.042 -1.678  0.224  -1.563 H35 A78 74  
A78 H36 H36 H 0 1 N N N 0.657  1.943  10.364 -2.373  -0.238 -3.136 H36 A78 75  
A78 H37 H37 H 0 1 N N N -0.478 0.849  11.135 -1.972  1.465  -2.805 H37 A78 76  
A78 H59 H59 H 0 1 N N N 4.872  1.921  13.581 -1.735  -1.290 -0.874 H59 A78 77  
A78 H60 H60 H 0 1 N N N 6.200  -0.786 13.362 -1.933  -1.250 2.085  H60 A78 78  
A78 H61 H61 H 0 1 N N N 8.295  0.508  13.912 -0.810  -3.478 0.329  H61 A78 79  
A78 H62 H62 H 0 1 N N N 7.408  1.993  13.791 -0.630  -3.398 2.098  H62 A78 80  
A78 H63 H63 H 0 1 N N N 6.727  2.871  11.610 -2.977  -3.902 -0.681 H63 A78 81  
A78 H64 H64 H 0 1 N N N 7.133  2.820  9.148  -5.203  -4.920 -0.408 H64 A78 82  
A78 H65 H65 H 0 1 N N N 8.292  0.914  8.126  -6.099  -5.333 1.847  H65 A78 83  
A78 H66 H66 H 0 1 N N N 9.083  -0.952 9.534  -4.770  -4.730 3.830  H66 A78 84  
A78 H67 H67 H 0 1 N N N 8.703  -0.928 11.998 -2.542  -3.717 3.557  H67 A78 85  
A78 H68 H68 H 0 1 N N N 6.373  1.123  15.684 0.584   -1.329 1.991  H68 A78 86  
A78 H69 H69 H 0 1 N N N 7.060  -0.477 15.579 0.479   -1.222 0.218  H69 A78 87  
A78 H70 H70 H 0 1 N N N 4.770  -1.091 17.647 -0.284  0.817  -0.666 H70 A78 88  
A78 H71 H71 H 0 1 N N N 4.071  0.149  15.628 -0.712  0.817  2.149  H71 A78 89  
A78 H72 H72 H 0 1 N N N 6.115  -2.582 17.114 1.547   0.625  -0.688 H72 A78 90  
A78 H73 H73 H 0 1 N N N 4.700  -2.038 14.529 1.766   0.812  2.218  H73 A78 91  
A78 H74 H74 H 0 1 N N N 2.568  -1.890 15.653 0.676   3.098  0.517  H74 A78 92  
A78 H75 H75 H 0 1 N N N 3.248  -2.154 17.215 0.473   2.965  2.280  H75 A78 93  
A78 H76 H76 H 0 1 N N N 3.784  -4.392 18.031 2.858   3.543  -0.452 H76 A78 94  
A78 H77 H77 H 0 1 N N N 3.347  -6.821 17.769 5.084   4.541  -0.119 H77 A78 95  
A78 H78 H78 H 0 1 N N N 2.476  -7.733 15.664 5.953   4.881  2.160  H78 A78 96  
A78 H79 H79 H 0 1 N N N 1.989  -6.203 13.764 4.595   4.223  4.106  H79 A78 97  
A78 H80 H80 H 0 1 N N N 2.415  -3.764 13.994 2.367   3.229  3.773  H80 A78 98  
A78 H88 H88 H 0 1 N N N 6.799  -6.465 15.958 5.888   0.408  0.148  H88 A78 99  
A78 H89 H89 H 0 1 N N N 7.603  -3.922 17.307 3.911   1.182  -1.857 H89 A78 100 
A78 H90 H90 H 0 1 N N N 8.712  -5.000 14.697 2.706   -0.982 -1.736 H90 A78 101 
A78 H91 H91 H 0 1 N N N 10.240 -3.054 14.790 4.305   -2.308 -3.090 H91 A78 102 
A78 H92 H92 H 0 1 N N N 8.583  -2.469 14.709 4.336   -0.593 -3.563 H92 A78 103 
A78 H93 H93 H 0 1 N N N 9.451  -2.458 16.241 5.636   -1.259 -2.546 H93 A78 104 
A78 H94 H94 H 0 1 N N N 10.040 -4.718 17.443 3.532   -1.677 0.497  H94 A78 105 
A78 H95 H95 H 0 1 N N N 9.638  -6.237 16.639 3.835   -2.941 -0.719 H95 A78 106 
A78 H96 H96 H 0 1 N N N 10.856 -5.180 15.948 5.166   -1.892 -0.175 H96 A78 107 
A78 H10 H10 H 0 1 N N N 5.411  -7.770 16.136 9.222   2.080  -2.320 H10 A78 108 
A78 H1  H1  H 0 1 N N N 6.902  -8.721 16.285 8.215   1.197  -3.493 H1  A78 109 
A78 H11 H11 H 0 1 N N N 5.419  -9.259 17.073 9.494   0.343  -2.596 H11 A78 110 
A78 H2  H2  H 0 1 N N N 6.934  -7.982 20.003 9.169   1.121  0.065  H2  A78 111 
A78 H3  H3  H 0 1 N N N 6.171  -9.322 19.202 7.492   0.855  0.599  H3  A78 112 
A78 H4  H4  H 0 1 N N N 3.791  -9.653 19.347 10.627  -0.712 -0.401 H4  A78 113 
A78 H5  H5  H 0 1 N N N 5.548  -5.991 20.377 6.670   -1.385 0.496  H5  A78 114 
A78 H6  H6  H 0 1 N N N 1.615  -8.865 20.327 11.075  -3.141 -0.127 H6  A78 115 
A78 H7  H7  H 0 1 N N N 3.512  -5.194 21.369 6.938   -3.679 0.781  H7  A78 116 
A78 H8  H8  H 0 1 N N N 1.504  -6.596 21.346 9.185   -4.639 0.476  H8  A78 117 
# 
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 
A78 C1  O2  DOUB N N 1   
A78 C1  N3  SING N N 2   
A78 C1  N22 SING N N 3   
A78 N3  C4  SING N N 4   
A78 N3  C5  SING N N 5   
A78 C4  H12 SING N N 6   
A78 C4  H13 SING N N 7   
A78 C4  H14 SING N N 8   
A78 C5  C6  SING N N 9   
A78 C5  H15 SING N N 10  
A78 C5  H16 SING N N 11  
A78 C6  C7  DOUB Y N 12  
A78 C6  N8  SING Y N 13  
A78 C7  C9  SING Y N 14  
A78 C7  H17 SING N N 15  
A78 N8  C10 DOUB Y N 16  
A78 N8  H18 SING N N 17  
A78 C9  C11 DOUB Y N 18  
A78 C9  H19 SING N N 19  
A78 C10 C11 SING Y N 20  
A78 C10 H20 SING N N 21  
A78 C11 H21 SING N N 22  
A78 N22 C23 SING N N 23  
A78 N22 H29 SING N N 24  
A78 C23 C24 SING N N 25  
A78 C23 C26 SING N N 26  
A78 C23 H30 SING N N 27  
A78 C24 O25 DOUB N N 28  
A78 C24 N38 SING N N 29  
A78 C26 C27 SING N N 30  
A78 C26 C28 SING N N 31  
A78 C26 H31 SING N N 32  
A78 C27 H32 SING N N 33  
A78 C27 H33 SING N N 34  
A78 C27 H34 SING N N 35  
A78 C28 H35 SING N N 36  
A78 C28 H36 SING N N 37  
A78 C28 H37 SING N N 38  
A78 N38 C39 SING N N 39  
A78 N38 H59 SING N N 40  
A78 C39 C40 SING N N 41  
A78 C39 C47 SING N N 42  
A78 C39 H60 SING N N 43  
A78 C40 C41 SING N N 44  
A78 C40 H61 SING N N 45  
A78 C40 H62 SING N N 46  
A78 C41 C42 DOUB Y N 47  
A78 C41 C46 SING Y N 48  
A78 C42 C43 SING Y N 49  
A78 C42 H63 SING N N 50  
A78 C43 C44 DOUB Y N 51  
A78 C43 H64 SING N N 52  
A78 C44 C45 SING Y N 53  
A78 C44 H65 SING N N 54  
A78 C45 C46 DOUB Y N 55  
A78 C45 H66 SING N N 56  
A78 C46 H67 SING N N 57  
A78 C47 C49 SING N N 58  
A78 C47 H68 SING N N 59  
A78 C47 H69 SING N N 60  
A78 O48 C49 SING N N 61  
A78 O48 H70 SING N N 62  
A78 C49 C51 SING N N 63  
A78 C49 H71 SING N N 64  
A78 N50 C51 SING N N 65  
A78 N50 C83 SING N N 66  
A78 N50 H72 SING N N 67  
A78 C51 C52 SING N N 68  
A78 C51 H73 SING N N 69  
A78 C52 C53 SING N N 70  
A78 C52 H74 SING N N 71  
A78 C52 H75 SING N N 72  
A78 C53 C54 DOUB Y N 73  
A78 C53 C58 SING Y N 74  
A78 C54 C55 SING Y N 75  
A78 C54 H76 SING N N 76  
A78 C55 C56 DOUB Y N 77  
A78 C55 H77 SING N N 78  
A78 C56 C57 SING Y N 79  
A78 C56 H78 SING N N 80  
A78 C57 C58 DOUB Y N 81  
A78 C57 H79 SING N N 82  
A78 C58 H80 SING N N 83  
A78 N81 C82 SING N N 84  
A78 N81 C97 SING N N 85  
A78 N81 H88 SING N N 86  
A78 C82 C83 SING N N 87  
A78 C82 C85 SING N N 88  
A78 C82 H89 SING N N 89  
A78 C83 O84 DOUB N N 90  
A78 C85 C86 SING N N 91  
A78 C85 C87 SING N N 92  
A78 C85 H90 SING N N 93  
A78 C86 H91 SING N N 94  
A78 C86 H92 SING N N 95  
A78 C86 H93 SING N N 96  
A78 C87 H94 SING N N 97  
A78 C87 H95 SING N N 98  
A78 C87 H96 SING N N 99  
A78 C97 O98 DOUB N N 100 
A78 C97 N99 SING N N 101 
A78 N99 C2  SING N N 102 
A78 N99 C3  SING N N 103 
A78 C2  H10 SING N N 104 
A78 C2  H1  SING N N 105 
A78 C2  H11 SING N N 106 
A78 C3  C8  SING N N 107 
A78 C3  H2  SING N N 108 
A78 C3  H3  SING N N 109 
A78 C8  C12 DOUB Y N 110 
A78 C8  N10 SING Y N 111 
A78 C12 C13 SING Y N 112 
A78 C12 H4  SING N N 113 
A78 N10 C14 DOUB Y N 114 
A78 N10 H5  SING N N 115 
A78 C13 C15 DOUB Y N 116 
A78 C13 H6  SING N N 117 
A78 C14 C15 SING Y N 118 
A78 C14 H7  SING N N 119 
A78 C15 H8  SING N N 120 
# 
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 
A78 SMILES           ACDLabs              10.04 O=C(N(Cc1[nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C(NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)Cc4ccccc4)C(C)C 
A78 InChI            InChI                1.02b 
;InChI=1/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/p+2/t36-,37-,38-,39-,40-/m0/s1/fC44H60N8O5/h45-50H/q+2
;
A78 InChIKey         InChI                1.02b KTXGTJRUYOGULA-IHQKUFCWDC 
A78 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4 
A78 SMILES           CACTVS               3.341 CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4 
A78 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4 
A78 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4 
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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 
A78 "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(5S,8S,10S,11S,14S)-8,11-dibenzyl-10-hydroxy-2,17-dimethyl-5,14-bis(1-methylethyl)-3,6,13,16-tetraoxo-18-pyridinium-2-yl-2,4,7,12,15,17-hexaazaoctadec-1-yl]pyridinium (non-preferred name)" 
A78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-1-ium-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-1-ium-2-ylmethyl)carbamoyl)amino]butanamide 
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