data_A77
# 
_chem_comp.id                                    A77 
_chem_comp.name                                  N-{1-BENZYL-(2R,3S)-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                     A77 
_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        1HVI 
_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 
A77 C1  C1  C 0 1 N N N 3.484  3.332  10.744 -0.985 1.538  -6.633 C1  A77 1   
A77 O2  O2  O 0 1 N N N 3.336  4.024  11.730 -1.351 2.654  -6.320 O2  A77 2   
A77 N3  N3  N 0 1 N N N 3.986  3.834  9.598  -0.969 1.173  -7.930 N3  A77 3   
A77 C4  C4  C 0 1 N N N 4.186  3.015  8.397  -1.409 2.115  -8.962 C4  A77 4   
A77 C5  C5  C 0 1 N N N 4.366  5.248  9.533  -0.512 -0.166 -8.309 C5  A77 5   
A77 C6  C6  C 0 1 Y N N 5.860  5.489  9.574  -1.684 -1.113 -8.317 C6  A77 6   
A77 C7  C7  C 0 1 Y N N 6.595  5.555  8.390  -1.487 -2.440 -8.648 C7  A77 7   
A77 N8  N8  N 0 1 Y N N 6.404  5.681  10.778 -2.884 -0.667 -8.004 N8  A77 8   
A77 C9  C9  C 0 1 Y N N 7.951  5.862  8.490  -2.571 -3.304 -8.652 C9  A77 9   
A77 C10 C10 C 0 1 Y N N 7.702  5.966  10.862 -3.939 -1.458 -8.002 C10 A77 10  
A77 C11 C11 C 0 1 Y N N 8.525  6.077  9.751  -3.819 -2.797 -8.322 C11 A77 11  
A77 N21 N21 N 0 1 N N N 3.165  2.047  10.748 -0.594 0.666  -5.683 N21 A77 12  
A77 C22 C22 C 0 1 N N S 2.786  1.298  11.960 -0.720 1.020  -4.267 C22 A77 13  
A77 C23 C23 C 0 1 N N N 3.932  0.378  12.380 0.361  0.330  -3.477 C23 A77 14  
A77 O24 O24 O 0 1 N N N 4.028  -0.768 11.974 0.890  -0.668 -3.918 O24 A77 15  
A77 C25 C25 C 0 1 N N N 1.469  0.526  11.740 -2.090 0.575  -3.750 C25 A77 16  
A77 C26 C26 C 0 1 N N N 1.041  -0.268 12.988 -3.188 1.346  -4.487 C26 A77 17  
A77 C27 C27 C 0 1 N N N 0.334  1.457  11.293 -2.266 -0.924 -3.997 C27 A77 18  
A77 N37 N37 N 0 1 N N N 4.847  0.937  13.183 0.742  0.823  -2.282 N37 A77 19  
A77 C38 C38 C 0 1 N N S 6.139  0.294  13.554 1.866  0.216  -1.564 C38 A77 20  
A77 C39 C39 C 0 1 N N N 7.277  1.214  13.081 3.167  0.908  -1.976 C39 A77 21  
A77 C40 C40 C 0 1 Y N N 7.580  1.130  11.622 3.374  0.746  -3.460 C40 A77 22  
A77 C41 C41 C 0 1 Y N N 7.184  2.149  10.761 2.867  1.689  -4.335 C41 A77 23  
A77 C42 C42 C 0 1 Y N N 7.454  2.042  9.393  3.056  1.541  -5.696 C42 A77 24  
A77 C43 C43 C 0 1 Y N N 8.129  0.929  8.897  3.752  0.451  -6.183 C43 A77 25  
A77 C44 C44 C 0 1 Y N N 8.534  -0.080 9.783  4.260  -0.491 -5.308 C44 A77 26  
A77 C45 C45 C 0 1 Y N N 8.255  0.017  11.147 4.075  -0.341 -3.947 C45 A77 27  
A77 C46 C46 C 0 1 N N S 6.246  0.164  15.076 1.656  0.380  -0.058 C46 A77 28  
A77 O47 O47 O 0 1 N N N 7.473  -0.492 15.358 1.580  1.770  0.264  O47 A77 29  
A77 O48 O48 O 0 1 N N N 5.129  -0.172 17.213 2.906  -1.643 0.369  O48 A77 30  
A77 C49 C49 C 0 1 N N R 5.012  -0.427 15.813 2.830  -0.252 0.691  C49 A77 31  
A77 N50 N50 N 0 1 N N N 5.754  -2.802 16.209 1.375  -0.751 2.593  N50 A77 32  
A77 C51 C51 C 0 1 N N S 4.738  -1.926 15.594 2.621  -0.089 2.198  C51 A77 33  
A77 C52 C52 C 0 1 N N N 3.349  -2.327 16.127 3.794  -0.722 2.948  C52 A77 34  
A77 C53 C53 C 0 1 Y N N 3.072  -3.822 16.090 3.588  -0.561 4.432  C53 A77 35  
A77 C54 C54 C 0 1 Y N N 3.253  -4.613 17.238 2.909  -1.531 5.145  C54 A77 36  
A77 C55 C55 C 0 1 Y N N 3.044  -6.000 17.178 2.720  -1.383 6.506  C55 A77 37  
A77 C56 C56 C 0 1 Y N N 2.644  -6.619 15.985 3.210  -0.265 7.155  C56 A77 38  
A77 C57 C57 C 0 1 Y N N 2.442  -5.838 14.845 3.889  0.704  6.442  C57 A77 39  
A77 C58 C58 C 0 1 Y N N 2.658  -4.449 14.899 4.082  0.554  5.082  C58 A77 40  
A77 N81 N81 N 0 1 N N N 6.910  -5.919 16.684 -0.778 -0.740 5.535  N81 A77 41  
A77 C82 C82 C 0 1 N N S 7.418  -4.588 16.402 -0.553 -1.029 4.117  C82 A77 42  
A77 C83 C83 C 0 1 N N N 6.432  -3.755 15.559 0.665  -0.283 3.639  C83 A77 43  
A77 O84 O84 O 0 1 N N N 6.313  -3.944 14.365 1.008  0.737  4.197  O84 A77 44  
A77 C85 C85 C 0 1 N N N 8.809  -4.660 15.732 -1.772 -0.586 3.306  C85 A77 45  
A77 C86 C86 C 0 1 N N N 9.366  -3.253 15.463 -1.936 0.930  3.419  C86 A77 46  
A77 C87 C87 C 0 1 N N N 9.817  -5.422 16.589 -1.575 -0.969 1.838  C87 A77 47  
A77 C97 C97 C 0 1 N N N 6.768  -6.393 17.922 -1.359 -1.663 6.327  C97 A77 48  
A77 O98 O98 O 0 1 N N N 7.143  -5.764 18.901 -1.631 -2.761 5.882  O98 A77 49  
A77 N99 N99 N 0 1 N N N 6.226  -7.635 18.023 -1.638 -1.368 7.612  N99 A77 50  
A77 C2  C2  C 0 1 N N N 5.791  -8.392 16.839 -2.291 -2.363 8.467  C2  A77 51  
A77 C3  C3  C 0 1 N N N 5.994  -8.253 19.345 -1.289 -0.053 8.155  C3  A77 52  
A77 C8  C8  C 0 1 Y N N 4.644  -7.870 19.906 -2.441 0.896  7.950  C8  A77 53  
A77 C12 C12 C 0 1 Y N N 3.555  -8.734 19.771 -2.335 2.203  8.387  C12 A77 54  
A77 N10 N10 N 0 1 Y N N 4.555  -6.668 20.511 -3.537 0.472  7.351  N10 A77 55  
A77 C13 C13 C 0 1 Y N N 2.317  -8.344 20.282 -3.400 3.069  8.193  C13 A77 56  
A77 C14 C14 C 0 1 Y N N 3.355  -6.296 20.983 -4.572 1.266  7.155  C14 A77 57  
A77 C15 C15 C 0 1 Y N N 2.211  -7.098 20.901 -4.538 2.585  7.565  C15 A77 58  
A77 H12 H12 H 0 1 N N N 4.667  3.580  7.598  -1.624 3.081  -8.504 H12 A77 59  
A77 H13 H13 H 0 1 N N N 4.810  2.149  8.614  -0.622 2.233  -9.706 H13 A77 60  
A77 H14 H14 H 0 1 N N N 3.225  2.666  8.023  -2.309 1.733  -9.443 H14 A77 61  
A77 H15 H15 H 0 1 N N N 3.907  5.824  10.334 -0.066 -0.130 -9.303 H15 A77 62  
A77 H16 H16 H 0 1 N N N 3.959  5.675  8.617  0.230  -0.513 -7.590 H16 A77 63  
A77 H17 H17 H 0 1 N N N 6.139  5.337  7.444  -0.500 -2.801 -8.900 H17 A77 64  
A77 H18 H18 H 0 1 N N N 8.569  5.915  7.598  -2.448 -4.346 -8.907 H18 A77 65  
A77 H19 H19 H 0 1 N N N 8.128  6.112  11.847 -4.908 -1.056 -7.744 H19 A77 66  
A77 H20 H20 H 0 1 N N N 9.576  6.313  9.868  -4.687 -3.441 -8.316 H20 A77 67  
A77 H28 H28 H 0 1 N N N 3.241  1.576  9.866  -0.229 -0.195 -5.936 H28 A77 68  
A77 H29 H29 H 0 1 N N N 2.622  1.990  12.785 -0.622 2.099  -4.152 H29 A77 69  
A77 H30 H30 H 0 1 N N N 1.633  -0.191 10.932 -2.159 0.777  -2.681 H30 A77 70  
A77 H31 H31 H 0 1 N N N 0.066  -0.731 12.847 -4.164 1.029  -4.119 H31 A77 71  
A77 H32 H32 H 0 1 N N N 1.750  -1.060 13.233 -3.063 2.414  -4.310 H32 A77 72  
A77 H33 H33 H 0 1 N N N 0.958  0.383  13.857 -3.119 1.143  -5.556 H33 A77 73  
A77 H34 H34 H 0 1 N N N 0.103  2.195  12.063 -2.257 -1.119 -5.070 H34 A77 74  
A77 H35 H35 H 0 1 N N N 0.588  1.995  10.378 -1.450 -1.468 -3.522 H35 A77 75  
A77 H36 H36 H 0 1 N N N -0.572 0.888  11.090 -3.216 -1.252 -3.577 H36 A77 76  
A77 H59 H59 H 0 1 N N N 4.679  1.879  13.475 0.272  1.579  -1.897 H59 A77 77  
A77 H60 H60 H 0 1 N N N 6.217  -0.701 13.103 1.924  -0.843 -1.810 H60 A77 78  
A77 H61 H61 H 0 1 N N N 8.220  1.029  13.592 3.109  1.968  -1.731 H61 A77 79  
A77 H62 H62 H 0 1 N N N 7.032  2.243  13.345 4.003  0.456  -1.442 H62 A77 80  
A77 H63 H63 H 0 1 N N N 6.655  3.007  11.151 2.322  2.541  -3.955 H63 A77 81  
A77 H64 H64 H 0 1 N N N 7.143  2.817  8.711  2.659  2.277  -6.380 H64 A77 82  
A77 H65 H65 H 0 1 N N N 8.332  0.846  7.838  3.900  0.335  -7.247 H65 A77 83  
A77 H66 H66 H 0 1 N N N 9.064  -0.940 9.402  4.804  -1.343 -5.688 H66 A77 84  
A77 H67 H67 H 0 1 N N N 8.558  -0.759 11.833 4.471  -1.077 -3.263 H67 A77 85  
A77 H68 H68 H 0 1 N N N 6.390  1.176  15.462 0.729  -0.111 0.235  H68 A77 86  
A77 H69 H69 H 0 1 N N N 7.923  -0.554 14.510 2.418  2.167  -0.011 H69 A77 87  
A77 H70 H70 H 0 1 N N N 5.952  -0.638 17.406 2.069  -2.040 0.645  H70 A77 88  
A77 H71 H71 H 0 1 N N N 4.126  0.137  15.516 3.757  0.239  0.398  H71 A77 89  
A77 H72 H72 H 0 1 N N N 5.859  -2.796 17.199 1.060  -1.525 2.101  H72 A77 90  
A77 H73 H73 H 0 1 N N N 4.726  -2.084 14.514 2.562  0.971  2.444  H73 A77 91  
A77 H74 H74 H 0 1 N N N 2.565  -1.805 15.575 3.852  -1.783 2.702  H74 A77 92  
A77 H75 H75 H 0 1 N N N 3.244  -1.997 17.160 4.721  -0.230 2.654  H75 A77 93  
A77 H76 H76 H 0 1 N N N 3.576  -4.155 18.164 2.526  -2.405 4.638  H76 A77 94  
A77 H77 H77 H 0 1 N N N 3.197  -6.593 18.060 2.189  -2.141 7.063  H77 A77 95  
A77 H78 H78 H 0 1 N N N 2.499  -7.692 15.949 3.061  -0.149 8.218  H78 A77 96  
A77 H79 H79 H 0 1 N N N 2.125  -6.298 13.922 4.272  1.578  6.949  H79 A77 97  
A77 H80 H80 H 0 1 N N N 2.512  -3.846 14.014 4.614  1.312  4.525  H80 A77 98  
A77 H88 H88 H 0 1 N N N 6.620  -6.524 15.943 -0.510 0.115  5.904  H88 A77 99  
A77 H89 H89 H 0 1 N N N 7.536  -4.035 17.334 -0.398 -2.100 3.984  H89 A77 100 
A77 H90 H90 H 0 1 N N N 8.709  -5.182 14.779 -2.665 -1.078 3.693  H90 A77 101 
A77 H91 H91 H 0 1 N N N 10.376 -3.302 15.056 -2.804 1.246  2.841  H91 A77 102 
A77 H92 H92 H 0 1 N N N 8.754  -2.713 14.743 -2.076 1.203  4.465  H92 A77 103 
A77 H93 H93 H 0 1 N N N 9.406  -2.664 16.380 -1.043 1.422  3.031  H93 A77 104 
A77 H94 H94 H 0 1 N N N 9.938  -4.949 17.565 -0.739 -0.405 1.424  H94 A77 105 
A77 H95 H95 H 0 1 N N N 9.500  -6.452 16.748 -1.364 -2.036 1.766  H95 A77 106 
A77 H96 H96 H 0 1 N N N 10.794 -5.454 16.106 -2.481 -0.740 1.277  H96 A77 107 
A77 H1  H1  H 0 1 N N N 6.654  -8.752 16.279 -2.390 -3.301 7.921  H1  A77 108 
A77 H10 H10 H 0 1 N N N 5.184  -7.776 16.176 -1.689 -2.525 9.361  H10 A77 109 
A77 H11 H11 H 0 1 N N N 5.185  -9.254 17.120 -3.279 -2.003 8.754  H11 A77 110 
A77 H2  H2  H 0 1 N N N 6.762  -7.948 20.051 -1.078 -0.143 9.220  H2  A77 111 
A77 H3  H3  H 0 1 N N N 6.067  -9.337 19.267 -0.407 0.329  7.641  H3  A77 112 
A77 H4  H4  H 0 1 N N N 3.667  -9.663 19.244 -1.434 2.546  8.873  H4  A77 113 
A77 H5  H5  H 0 1 N N N 1.446  -8.984 20.186 -3.346 4.095  8.524  H5  A77 114 
A77 H6  H6  H 0 1 N N N 3.271  -5.323 21.450 -5.454 0.881  6.665  H6  A77 115 
A77 H7  H7  H 0 1 N N N 1.267  -6.748 21.299 -5.387 3.231  7.398  H7  A77 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 
A77 C1  O2  DOUB N N 1   
A77 C1  N3  SING N N 2   
A77 C1  N21 SING N N 3   
A77 N3  C4  SING N N 4   
A77 N3  C5  SING N N 5   
A77 C4  H12 SING N N 6   
A77 C4  H13 SING N N 7   
A77 C4  H14 SING N N 8   
A77 C5  C6  SING N N 9   
A77 C5  H15 SING N N 10  
A77 C5  H16 SING N N 11  
A77 C6  C7  SING Y N 12  
A77 C6  N8  DOUB Y N 13  
A77 C7  C9  DOUB Y N 14  
A77 C7  H17 SING N N 15  
A77 N8  C10 SING Y N 16  
A77 C9  C11 SING Y N 17  
A77 C9  H18 SING N N 18  
A77 C10 C11 DOUB Y N 19  
A77 C10 H19 SING N N 20  
A77 C11 H20 SING N N 21  
A77 N21 C22 SING N N 22  
A77 N21 H28 SING N N 23  
A77 C22 C23 SING N N 24  
A77 C22 C25 SING N N 25  
A77 C22 H29 SING N N 26  
A77 C23 O24 DOUB N N 27  
A77 C23 N37 SING N N 28  
A77 C25 C26 SING N N 29  
A77 C25 C27 SING N N 30  
A77 C25 H30 SING N N 31  
A77 C26 H31 SING N N 32  
A77 C26 H32 SING N N 33  
A77 C26 H33 SING N N 34  
A77 C27 H34 SING N N 35  
A77 C27 H35 SING N N 36  
A77 C27 H36 SING N N 37  
A77 N37 C38 SING N N 38  
A77 N37 H59 SING N N 39  
A77 C38 C39 SING N N 40  
A77 C38 C46 SING N N 41  
A77 C38 H60 SING N N 42  
A77 C39 C40 SING N N 43  
A77 C39 H61 SING N N 44  
A77 C39 H62 SING N N 45  
A77 C40 C41 DOUB Y N 46  
A77 C40 C45 SING Y N 47  
A77 C41 C42 SING Y N 48  
A77 C41 H63 SING N N 49  
A77 C42 C43 DOUB Y N 50  
A77 C42 H64 SING N N 51  
A77 C43 C44 SING Y N 52  
A77 C43 H65 SING N N 53  
A77 C44 C45 DOUB Y N 54  
A77 C44 H66 SING N N 55  
A77 C45 H67 SING N N 56  
A77 C46 O47 SING N N 57  
A77 C46 C49 SING N N 58  
A77 C46 H68 SING N N 59  
A77 O47 H69 SING N N 60  
A77 O48 C49 SING N N 61  
A77 O48 H70 SING N N 62  
A77 C49 C51 SING N N 63  
A77 C49 H71 SING N N 64  
A77 N50 C51 SING N N 65  
A77 N50 C83 SING N N 66  
A77 N50 H72 SING N N 67  
A77 C51 C52 SING N N 68  
A77 C51 H73 SING N N 69  
A77 C52 C53 SING N N 70  
A77 C52 H74 SING N N 71  
A77 C52 H75 SING N N 72  
A77 C53 C54 DOUB Y N 73  
A77 C53 C58 SING Y N 74  
A77 C54 C55 SING Y N 75  
A77 C54 H76 SING N N 76  
A77 C55 C56 DOUB Y N 77  
A77 C55 H77 SING N N 78  
A77 C56 C57 SING Y N 79  
A77 C56 H78 SING N N 80  
A77 C57 C58 DOUB Y N 81  
A77 C57 H79 SING N N 82  
A77 C58 H80 SING N N 83  
A77 N81 C82 SING N N 84  
A77 N81 C97 SING N N 85  
A77 N81 H88 SING N N 86  
A77 C82 C83 SING N N 87  
A77 C82 C85 SING N N 88  
A77 C82 H89 SING N N 89  
A77 C83 O84 DOUB N N 90  
A77 C85 C86 SING N N 91  
A77 C85 C87 SING N N 92  
A77 C85 H90 SING N N 93  
A77 C86 H91 SING N N 94  
A77 C86 H92 SING N N 95  
A77 C86 H93 SING N N 96  
A77 C87 H94 SING N N 97  
A77 C87 H95 SING N N 98  
A77 C87 H96 SING N N 99  
A77 C97 O98 DOUB N N 100 
A77 C97 N99 SING N N 101 
A77 N99 C2  SING N N 102 
A77 N99 C3  SING N N 103 
A77 C2  H1  SING N N 104 
A77 C2  H10 SING N N 105 
A77 C2  H11 SING N N 106 
A77 C3  C8  SING N N 107 
A77 C3  H2  SING N N 108 
A77 C3  H3  SING N N 109 
A77 C8  C12 SING Y N 110 
A77 C8  N10 DOUB Y N 111 
A77 C12 C13 DOUB Y N 112 
A77 C12 H4  SING N N 113 
A77 N10 C14 SING Y N 114 
A77 C13 C15 SING Y N 115 
A77 C13 H5  SING N N 116 
A77 C14 C15 DOUB Y N 117 
A77 C14 H6  SING N N 118 
A77 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 
A77 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 
A77 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
;
A77 InChIKey         InChI                1.02b QPVWMQXBTCSLCB-ZTEVQMLPDY 
A77 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 
A77 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 
A77 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 
A77 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 
A77 "SYSTEMATIC NAME" ACDLabs              10.04 
"(2S)-N-[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-{[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanoyl]amino}-5-phenylpentyl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide (non-preferred name)" 
A77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2S)-N-[(2S,3S,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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