data_EH5
# 
_chem_comp.id                                    EH5 
_chem_comp.name                                  N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H51 N3 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-10 
_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                        805.911 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EH5 
_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        1LF3 
_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 
EH5 CA   CA   C 0 1 N N S 16.463 3.506  26.224 0.737   3.292  -0.465 CA   EH5 1   
EH5 CB   CB   C 0 1 N N N 16.644 2.142  25.549 1.142   4.250  -1.586 CB   EH5 2   
EH5 CG   CG   C 0 1 Y N N 17.462 1.194  26.337 2.427   4.944  -1.215 CG   EH5 3   
EH5 CD1  CD1  C 0 1 Y N N 18.785 1.516  26.732 3.641   4.385  -1.569 CD1  EH5 4   
EH5 CD2  CD2  C 0 1 Y N N 16.927 -0.035 26.713 2.392   6.142  -0.526 CD2  EH5 5   
EH5 CE1  CE1  C 0 1 Y N N 19.541 0.612  27.477 4.820   5.021  -1.228 CE1  EH5 6   
EH5 CE2  CE2  C 0 1 Y N N 17.703 -0.948 27.469 3.572   6.776  -0.181 CE2  EH5 7   
EH5 CZ   CZ   C 0 1 Y N N 19.005 -0.617 27.848 4.785   6.216  -0.534 CZ   EH5 8   
EH5 N2   N2   N 0 1 N N N 15.847 3.274  27.481 1.734   2.225  -0.351 N2   EH5 9   
EH5 C1   C1   C 0 1 N N S 15.573 4.443  25.376 -0.629  2.681  -0.784 C1   EH5 10  
EH5 CB1  CB1  C 0 1 N N N 15.152 5.626  26.243 -1.034  1.723  0.338  CB1  EH5 11  
EH5 N1   N1   N 0 1 N N N 15.253 6.758  25.348 -2.342  1.138  0.032  N1   EH5 12  
EH5 O1   O1   O 0 1 N N N 14.360 3.761  24.936 -0.554  1.966  -2.018 O1   EH5 13  
EH5 C3   C3   C 0 1 N N N 13.981 7.161  24.714 -2.426  -0.109 -0.731 C3   EH5 14  
EH5 C4   C4   C 0 1 N N N 12.889 7.854  25.483 -2.285  -1.300 0.220  C4   EH5 15  
EH5 C2   C2   C 0 1 N N N 16.507 7.349  25.220 -3.468  1.748  0.454  C2   EH5 16  
EH5 C6   C6   C 0 1 N N N 16.640 8.523  24.276 -4.806  1.088  0.244  C6   EH5 17  
EH5 O2   O2   O 0 1 N N N 17.509 6.946  25.847 -3.403  2.828  1.002  O2   EH5 18  
EH5 C7   C7   C 0 1 N N N 18.054 8.816  23.897 -5.897  1.919  0.922  C7   EH5 19  
EH5 C5   C5   C 0 1 N N N 16.363 3.519  28.684 2.845   2.416  0.389  C5   EH5 20  
EH5 O3   O3   O 0 1 N N N 17.501 4.006  28.921 3.019   3.474  0.962  O3   EH5 21  
EH5 C10  C10  C 0 1 Y N N 18.036 14.079 20.774 -11.179 -1.088 0.664  C10  EH5 22  
EH5 C22  C22  C 0 1 Y N N 18.165 12.661 20.602 -10.030 -0.933 1.422  C22  EH5 23  
EH5 C14  C14  C 0 1 Y N N 18.091 11.850 21.775 -9.048  -0.046 1.008  C14  EH5 24  
EH5 C18  C18  C 0 1 Y N N 17.901 12.411 23.045 -9.226  0.691  -0.180 C18  EH5 25  
EH5 C32  C32  C 0 1 Y N N 17.769 13.810 23.252 -10.380 0.525  -0.928 C32  EH5 26  
EH5 C26  C26  C 0 1 Y N N 17.836 14.648 22.108 -11.353 -0.365 -0.501 C26  EH5 27  
EH5 C30  C30  C 0 1 N N N 18.166 10.464 21.954 -7.734  0.364  1.547  C30  EH5 28  
EH5 N3   N3   N 0 1 N N N 18.030 10.156 23.299 -7.198  1.278  0.718  N3   EH5 29  
EH5 C9   C9   C 0 1 N N N 17.871 11.379 23.942 -8.016  1.529  -0.320 C9   EH5 30  
EH5 O7   O7   O 0 1 N N N 17.719 11.527 25.166 -7.796  2.311  -1.223 O7   EH5 31  
EH5 O4   O4   O 0 1 N N N 18.334 9.618  21.033 -7.225  -0.053 2.567  O4   EH5 32  
EH5 C11  C11  C 0 1 N N N 13.539 8.429  27.824 -3.586  -2.809 -1.294 C11  EH5 33  
EH5 C23  C23  C 0 1 N N N 14.001 9.349  28.845 -3.485  -4.068 -2.156 C23  EH5 34  
EH5 C15  C15  C 0 1 N N S 14.297 10.679 28.488 -3.147  -5.281 -1.321 C15  EH5 35  
EH5 C19  C19  C 0 1 N N R 14.144 11.108 27.136 -1.910  -5.077 -0.428 C19  EH5 36  
EH5 C33  C33  C 0 1 N N N 13.679 10.171 26.119 -1.985  -3.776 0.344  C33  EH5 37  
EH5 C27  C27  C 0 1 N N S 13.376 8.830  26.471 -2.242  -2.597 -0.590 C27  EH5 38  
EH5 O5   O5   O 0 1 N N N 14.726 11.696 29.230 -4.173  -5.622 -0.382 O5   EH5 39  
EH5 C8   C8   C 0 1 N N N 14.847 12.764 28.359 -3.506  -6.171 0.767  C8   EH5 40  
EH5 O8   O8   O 0 1 N N N 14.495 12.425 27.071 -2.086  -6.158 0.524  O8   EH5 41  
EH5 C12  C12  C 0 1 Y N N 13.729 2.397  31.736 5.742   -0.680 0.716  C12  EH5 42  
EH5 C24  C24  C 0 1 Y N N 14.557 1.427  31.082 5.940   0.529  1.377  C24  EH5 43  
EH5 C16  C16  C 0 1 Y N N 15.423 1.813  30.080 5.001   1.538  1.270  C16  EH5 44  
EH5 C20  C20  C 0 1 Y N N 15.493 3.169  29.679 3.849   1.341  0.504  C20  EH5 45  
EH5 C34  C34  C 0 1 Y N N 14.667 4.154  30.295 3.650   0.124  -0.153 C34  EH5 46  
EH5 C28  C28  C 0 1 Y N N 13.778 3.779  31.322 4.593   -0.881 -0.044 C28  EH5 47  
EH5 O10  O10  O 0 1 N N N 13.101 1.935  32.886 6.667   -1.670 0.822  O10  EH5 48  
EH5 O9   O9   O 0 1 N N N 14.591 0.073  31.387 7.061   0.720  2.123  O9   EH5 49  
EH5 O6   O6   O 0 1 N N N 13.033 4.867  31.828 4.399   -2.066 -0.684 O6   EH5 50  
EH5 C31  C31  C 0 1 N N N 13.603 5.980  32.478 3.152   -1.964 -1.374 C31  EH5 51  
EH5 C37  C37  C 0 1 N N N 14.223 -0.943 30.499 6.978   2.042  2.660  C37  EH5 52  
EH5 C36  C36  C 0 1 N N N 14.077 2.103  34.009 7.593   -1.487 -0.250 C36  EH5 53  
EH5 C13  C13  C 0 1 Y N N 18.503 2.528  34.436 10.591  -4.525 -0.078 C13  EH5 54  
EH5 C25  C25  C 0 1 Y N N 17.886 1.294  34.608 9.435   -4.735 -0.806 C25  EH5 55  
EH5 C17  C17  C 0 1 Y N N 16.483 1.174  34.473 8.465   -3.752 -0.862 C17  EH5 56  
EH5 C21  C21  C 0 1 Y N N 15.658 2.276  34.165 8.651   -2.559 -0.189 C21  EH5 57  
EH5 C35  C35  C 0 1 Y N N 16.307 3.546  33.990 9.809   -2.346 0.534  C35  EH5 58  
EH5 C29  C29  C 0 1 Y N N 17.721 3.671  34.124 10.778  -3.331 0.593  C29  EH5 59  
EH5 HA1  1HA  H 0 1 N N N 17.454 4.003  26.339 0.680   3.838  0.477  HA1  EH5 60  
EH5 HB1  1HB  H 0 1 N N N 17.061 2.263  24.522 1.285   3.689  -2.510 HB1  EH5 61  
EH5 HB2  2HB  H 0 1 N N N 15.655 1.693  25.296 0.357   4.993  -1.731 HB2  EH5 62  
EH5 HD11 1HD1 H 0 0 N N N 19.233 2.485  26.455 3.668   3.452  -2.111 HD11 EH5 63  
EH5 HD21 1HD2 H 0 0 N N N 15.895 -0.284 26.414 1.444   6.579  -0.250 HD21 EH5 64  
EH5 HE11 1HE1 H 0 0 N N N 20.571 0.871  27.775 5.769   4.584  -1.504 HE11 EH5 65  
EH5 HE21 1HE2 H 0 0 N N N 17.289 -1.926 27.766 3.544   7.709  0.361  HE21 EH5 66  
EH5 HZ1  1HZ  H 0 1 N N N 19.609 -1.325 28.440 5.707   6.713  -0.267 HZ1  EH5 67  
EH5 HN21 1HN2 H 0 0 N N N 14.908 2.878  27.526 1.595   1.380  -0.808 HN21 EH5 68  
EH5 H11  1H1  H 0 1 N N N 16.155 4.770  24.483 -1.371  3.475  -0.869 H11  EH5 69  
EH5 HB11 1HB1 H 0 0 N N N 15.732 5.733  27.189 -0.292  0.929  0.423  HB11 EH5 70  
EH5 HB12 2HB1 H 0 0 N N N 14.155 5.510  26.729 -1.091  2.269  1.280  HB12 EH5 71  
EH5 HO11 1HO1 H 0 0 N N N 13.813 4.337  24.415 0.112   1.274  -1.901 HO11 EH5 72  
EH5 H31  1H3  H 0 1 N N N 13.538 6.256  24.237 -3.390  -0.161 -1.237 H31  EH5 73  
EH5 H32  2H3  H 0 1 N N N 14.228 7.794  23.830 -1.626  -0.138 -1.470 H32  EH5 74  
EH5 H41  1H4  H 0 1 N N N 12.219 7.107  25.969 -1.365  -1.199 0.794  H41  EH5 75  
EH5 H42  2H4  H 0 1 N N N 12.163 8.333  24.785 -3.137  -1.324 0.900  H42  EH5 76  
EH5 H61  1H6  H 0 1 N N N 16.147 9.429  24.698 -5.013  1.018  -0.824 H61  EH5 77  
EH5 H62  2H6  H 0 1 N N N 16.009 8.376  23.369 -4.790  0.088  0.677  H62  EH5 78  
EH5 H71  1H7  H 0 1 N N N 18.512 8.040  23.240 -5.689  1.989  1.990  H71  EH5 79  
EH5 H72  2H7  H 0 1 N N N 18.775 8.715  24.742 -5.913  2.920  0.489  H72  EH5 80  
EH5 H101 1H10 H 0 0 N N N 18.090 14.729 19.885 -11.945 -1.779 0.985  H101 EH5 81  
EH5 H221 1H22 H 0 0 N N N 18.315 12.212 19.606 -9.899  -1.501 2.332  H221 EH5 82  
EH5 H321 1H32 H 0 0 N N N 17.620 14.229 24.261 -10.521 1.087  -1.839 H321 EH5 83  
EH5 H261 1H26 H 0 0 N N N 17.733 15.736 22.255 -12.253 -0.495 -1.084 H261 EH5 84  
EH5 H111 1H11 H 0 0 N N N 12.572 7.995  28.169 -4.374  -2.936 -0.552 H111 EH5 85  
EH5 H112 2H11 H 0 0 N N N 14.212 7.540  27.837 -3.810  -1.949 -1.926 H112 EH5 86  
EH5 H231 1H23 H 0 0 N N N 14.892 8.907  29.348 -4.438  -4.234 -2.658 H231 EH5 87  
EH5 H232 2H23 H 0 0 N N N 13.261 9.359  29.679 -2.708  -3.924 -2.907 H232 EH5 88  
EH5 H151 1H15 H 0 0 N N N 14.265 9.939  29.321 -2.973  -6.131 -1.981 H151 EH5 89  
EH5 H191 1H19 H 0 0 N N N 13.900 10.990 26.054 -0.985  -5.160 -0.998 H191 EH5 90  
EH5 H331 1H33 H 0 0 N N N 14.422 10.157 25.288 -1.043  -3.614 0.868  H331 EH5 91  
EH5 H332 2H33 H 0 0 N N N 12.788 10.612 25.615 -2.794  -3.838 1.073  H332 EH5 92  
EH5 H271 1H27 H 0 0 N N N 13.465 8.848  25.360 -1.445  -2.538 -1.332 H271 EH5 93  
EH5 H81  1H8  H 0 1 N N N 15.872 13.201 28.396 -3.732  -5.568 1.646  H81  EH5 94  
EH5 H82  2H8  H 0 1 N N N 14.266 13.646 28.718 -3.840  -7.195 0.931  H82  EH5 95  
EH5 H161 1H16 H 0 0 N N N 16.054 1.044  29.604 5.156   2.477  1.780  H161 EH5 96  
EH5 H341 1H34 H 0 0 N N N 14.716 5.209  29.976 2.761   -0.031 -0.746 H341 EH5 97  
EH5 H311 1H31 H 0 0 N N N 14.372 6.402  31.789 3.199   -1.142 -2.088 H311 EH5 98  
EH5 H312 2H31 H 0 0 N N N 13.015 6.839  32.878 2.954   -2.895 -1.904 H312 EH5 99  
EH5 H313 3H31 H 0 0 N N N 14.219 5.587  33.320 2.354   -1.777 -0.656 H313 EH5 100 
EH5 H371 1H37 H 0 0 N N N 14.829 -0.802 29.574 7.860   2.242  3.269  H371 EH5 101 
EH5 H372 2H37 H 0 0 N N N 14.250 -2.030 30.744 6.929   2.763  1.845  H372 EH5 102 
EH5 H373 3H37 H 0 0 N N N 13.189 -0.713 30.152 6.084   2.128  3.277  H373 EH5 103 
EH5 H361 1H36 H 0 0 N N N 13.858 1.225  34.661 7.065   -1.551 -1.202 H361 EH5 104 
EH5 H362 2H36 H 0 0 N N N 13.676 2.988  34.556 8.063   -0.507 -0.161 H362 EH5 105 
EH5 H131 1H13 H 0 0 N N N 19.598 2.599  34.546 11.349  -5.293 -0.034 H131 EH5 106 
EH5 H251 1H25 H 0 0 N N N 18.506 0.415  34.850 9.289   -5.668 -1.330 H251 EH5 107 
EH5 H171 1H17 H 0 0 N N N 16.015 0.185  34.613 7.561   -3.916 -1.430 H171 EH5 108 
EH5 H351 1H35 H 0 0 N N N 15.709 4.441  33.749 9.955   -1.413 1.059  H351 EH5 109 
EH5 H291 1H29 H 0 0 N N N 18.209 4.651  33.987 11.681  -3.167 1.162  H291 EH5 110 
# 
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 
EH5 CA  CB   SING N N 1   
EH5 CA  N2   SING N N 2   
EH5 CA  C1   SING N N 3   
EH5 CA  HA1  SING N N 4   
EH5 CB  CG   SING N N 5   
EH5 CB  HB1  SING N N 6   
EH5 CB  HB2  SING N N 7   
EH5 CG  CD1  DOUB Y N 8   
EH5 CG  CD2  SING Y N 9   
EH5 CD1 CE1  SING Y N 10  
EH5 CD1 HD11 SING N N 11  
EH5 CD2 CE2  DOUB Y N 12  
EH5 CD2 HD21 SING N N 13  
EH5 CE1 CZ   DOUB Y N 14  
EH5 CE1 HE11 SING N N 15  
EH5 CE2 CZ   SING Y N 16  
EH5 CE2 HE21 SING N N 17  
EH5 CZ  HZ1  SING N N 18  
EH5 N2  C5   SING N N 19  
EH5 N2  HN21 SING N N 20  
EH5 C1  CB1  SING N N 21  
EH5 C1  O1   SING N N 22  
EH5 C1  H11  SING N N 23  
EH5 CB1 N1   SING N N 24  
EH5 CB1 HB11 SING N N 25  
EH5 CB1 HB12 SING N N 26  
EH5 N1  C3   SING N N 27  
EH5 N1  C2   SING N N 28  
EH5 O1  HO11 SING N N 29  
EH5 C3  C4   SING N N 30  
EH5 C3  H31  SING N N 31  
EH5 C3  H32  SING N N 32  
EH5 C4  C27  SING N N 33  
EH5 C4  H41  SING N N 34  
EH5 C4  H42  SING N N 35  
EH5 C2  C6   SING N N 36  
EH5 C2  O2   DOUB N N 37  
EH5 C6  C7   SING N N 38  
EH5 C6  H61  SING N N 39  
EH5 C6  H62  SING N N 40  
EH5 C7  N3   SING N N 41  
EH5 C7  H71  SING N N 42  
EH5 C7  H72  SING N N 43  
EH5 C5  O3   DOUB N N 44  
EH5 C5  C20  SING N N 45  
EH5 C10 C22  DOUB Y N 46  
EH5 C10 C26  SING Y N 47  
EH5 C10 H101 SING N N 48  
EH5 C22 C14  SING Y N 49  
EH5 C22 H221 SING N N 50  
EH5 C14 C18  DOUB Y N 51  
EH5 C14 C30  SING N N 52  
EH5 C18 C32  SING Y N 53  
EH5 C18 C9   SING N N 54  
EH5 C32 C26  DOUB Y N 55  
EH5 C32 H321 SING N N 56  
EH5 C26 H261 SING N N 57  
EH5 C30 N3   SING N N 58  
EH5 C30 O4   DOUB N N 59  
EH5 N3  C9   SING N N 60  
EH5 C9  O7   DOUB N N 61  
EH5 C11 C23  SING N N 62  
EH5 C11 C27  SING N N 63  
EH5 C11 H111 SING N N 64  
EH5 C11 H112 SING N N 65  
EH5 C23 C15  SING N N 66  
EH5 C23 H231 SING N N 67  
EH5 C23 H232 SING N N 68  
EH5 C15 C19  SING N N 69  
EH5 C15 O5   SING N N 70  
EH5 C15 H151 SING N N 71  
EH5 C19 C33  SING N N 72  
EH5 C19 O8   SING N N 73  
EH5 C19 H191 SING N N 74  
EH5 C33 C27  SING N N 75  
EH5 C33 H331 SING N N 76  
EH5 C33 H332 SING N N 77  
EH5 C27 H271 SING N N 78  
EH5 O5  C8   SING N N 79  
EH5 C8  O8   SING N N 80  
EH5 C8  H81  SING N N 81  
EH5 C8  H82  SING N N 82  
EH5 C12 C24  DOUB Y N 83  
EH5 C12 C28  SING Y N 84  
EH5 C12 O10  SING N N 85  
EH5 C24 C16  SING Y N 86  
EH5 C24 O9   SING N N 87  
EH5 C16 C20  DOUB Y N 88  
EH5 C16 H161 SING N N 89  
EH5 C20 C34  SING Y N 90  
EH5 C34 C28  DOUB Y N 91  
EH5 C34 H341 SING N N 92  
EH5 C28 O6   SING N N 93  
EH5 O10 C36  SING N N 94  
EH5 O9  C37  SING N N 95  
EH5 O6  C31  SING N N 96  
EH5 C31 H311 SING N N 97  
EH5 C31 H312 SING N N 98  
EH5 C31 H313 SING N N 99  
EH5 C37 H371 SING N N 100 
EH5 C37 H372 SING N N 101 
EH5 C37 H373 SING N N 102 
EH5 C36 C21  SING N N 103 
EH5 C36 H361 SING N N 104 
EH5 C36 H362 SING N N 105 
EH5 C13 C25  DOUB Y N 106 
EH5 C13 C29  SING Y N 107 
EH5 C13 H131 SING N N 108 
EH5 C25 C17  SING Y N 109 
EH5 C25 H251 SING N N 110 
EH5 C17 C21  DOUB Y N 111 
EH5 C17 H171 SING N N 112 
EH5 C21 C35  SING Y N 113 
EH5 C35 C29  DOUB Y N 114 
EH5 C35 H351 SING N N 115 
EH5 C29 H291 SING N N 116 
# 
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 
EH5 SMILES           ACDLabs              10.04 O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O)c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)CCC6CCC7OCOC7C6 
EH5 InChI            InChI                1.02b 
;InChI=1/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1/f/h47H
;
EH5 InChIKey         InChI                1.02b PJQGNNQTZMYXOB-QQPYWLJODP 
EH5 SMILES_CANONICAL CACTVS               3.341 COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O 
EH5 SMILES           CACTVS               3.341 COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O 
EH5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OCc2ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O 
EH5 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OCc2ccccc2)OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O 
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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 
EH5 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2S)-1-benzyl-3-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(3aR,5S,7aS)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-2-hydroxypropyl]-4-(benzyloxy)-3,5-dimethoxybenzamide 
EH5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3S)-4-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3,5-dimethoxy-4-phenylmethoxy-benzamide         
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