data_075
# 
_chem_comp.id                                    075 
_chem_comp.name                                  
(4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H45 N5 O9 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        803.943 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     075 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_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 
075 O4   O4   O 0 1 N N N 10.034 -19.724 -17.120 -4.484  6.153  -10.247 O4   075 1   
075 C20  C20  C 0 1 N N N 10.027 -18.722 -17.854 -3.688  6.124  -9.315  C20  075 2   
075 N4   N4   N 0 1 N N N 9.372  -17.585 -17.596 -3.115  7.216  -8.692  N4   075 3   
075 C31  C31  C 0 1 N N N 8.526  -17.441 -16.425 -3.392  8.572  -9.073  C31  075 4   
075 C32  C32  C 0 1 Y N N 9.153  -16.835 -15.246 -3.218  9.580  -7.972  C32  075 5   
075 C33  C33  C 0 1 Y N N 10.416 -17.118 -14.736 -3.589  9.486  -6.639  C33  075 6   
075 C34  C34  C 0 1 Y N N 10.814 -16.418 -13.592 -3.370  10.587 -5.808  C34  075 7   
075 C38  C38  C 0 1 Y N N 9.945  -15.473 -13.028 -2.803  11.766 -6.315  C38  075 8   
075 C37  C37  C 0 1 Y N N 8.671  -15.212 -13.551 -2.448  11.862 -7.661  C37  075 9   
075 C36  C36  C 0 1 Y N N 8.295  -15.926 -14.678 -2.656  10.761 -8.476  C36  075 10  
075 C39  C39  C 0 1 N N N 6.988  -15.810 -15.440 -2.388  10.649 -9.948  C39  075 11  
075 C35  C35  C 0 1 N N N 7.406  -16.444 -16.767 -2.420  9.122  -10.141 C35  075 12  
075 O7   O7   O 0 1 N N N 7.891  -15.388 -17.625 -1.104  8.605  -9.928  O7   075 13  
075 C17  C17  C 0 1 N N N 10.788 -18.690 -19.153 -3.252  4.798  -8.752  C17  075 14  
075 C18  C18  C 0 1 N N N 9.926  -19.240 -20.301 -2.642  3.828  -9.780  C18  075 15  
075 C29  C29  C 0 1 N N N 10.310 -18.552 -21.592 -1.759  4.502  -10.832 C29  075 16  
075 C30  C30  C 0 1 N N N 8.411  -19.110 -20.145 -1.844  2.727  -9.065  C30  075 17  
075 S1   S1   S 0 1 N N N 10.364 -20.929 -20.342 -4.099  3.058  -10.571 S1   075 18  
075 C19  C19  C 0 1 N N N 12.015 -20.725 -19.781 -5.171  3.314  -9.138  C19  075 19  
075 N3   N3   N 0 1 N N N 12.051 -19.431 -19.076 -4.479  4.206  -8.213  N3   075 20  
075 C16  C16  C 0 1 N N N 13.095 -18.908 -18.415 -4.927  4.515  -6.932  C16  075 21  
075 O3   O3   O 0 1 N N N 13.046 -17.859 -17.783 -4.337  5.270  -6.156  O3   075 22  
075 C14  C14  C 0 1 N N N 14.383 -19.682 -18.476 -6.218  3.858  -6.512  C14  075 23  
075 O1   O1   O 0 1 N N N 15.498 -18.789 -18.570 -6.132  3.627  -5.121  O1   075 24  
075 C13  C13  C 0 1 N N N 14.516 -20.585 -17.256 -7.410  4.755  -6.862  C13  075 25  
075 C15  C15  C 0 1 N N N 15.067 -19.819 -16.053 -7.397  6.107  -6.122  C15  075 26  
075 C22  C22  C 0 1 Y N N 15.333 -20.810 -14.963 -8.298  7.137  -6.765  C22  075 27  
075 C23  C23  C 0 1 Y N N 16.658 -21.060 -14.597 -7.785  7.968  -7.746  C23  075 28  
075 C24  C24  C 0 1 Y N N 16.931 -21.987 -13.594 -8.616  8.919  -8.339  C24  075 29  
075 C25  C25  C 0 1 Y N N 15.877 -22.642 -12.957 -9.949  9.023  -7.942  C25  075 30  
075 C26  C26  C 0 1 Y N N 14.553 -22.388 -13.325 -10.451 8.178  -6.952  C26  075 31  
075 C27  C27  C 0 1 Y N N 14.267 -21.472 -14.337 -9.619  7.228  -6.359  C27  075 32  
075 N2   N2   N 0 1 N N N 15.501 -21.597 -17.644 -8.632  4.033  -6.564  N2   075 33  
075 C12  C12  C 0 1 N N N 15.157 -22.816 -18.088 -9.242  3.174  -7.463  C12  075 34  
075 O5   O5   O 0 1 N N N 13.992 -23.192 -18.193 -8.830  2.924  -8.594  O5   075 35  
075 C21  C21  C 0 1 N N N 16.324 -23.710 -18.445 -10.530 2.579  -6.901  C21  075 36  
075 C11  C11  C 0 1 N N N 15.944 -24.976 -19.237 -10.295 1.737  -5.652  C11  075 37  
075 S    S    S 0 1 N N N 17.191 -25.679 -20.117 -9.204  0.370  -5.911  S    075 38  
075 O8   O8   O 0 1 N N N 17.975 -24.680 -20.793 -9.832  -0.537 -6.857  O8   075 39  
075 C28  C28  C 0 1 N N N 18.146 -26.596 -19.098 -9.177  -0.437 -4.328  C28  075 40  
075 O6   O6   O 0 1 N N N 16.647 -26.534 -21.119 -7.873  0.894  -6.160  O6   075 41  
075 N1   N1   N 0 1 N N N 16.977 -24.151 -17.221 -11.191 1.832  -7.942  N1   075 42  
075 C10  C10  C 0 1 N N N 18.254 -23.869 -16.985 -12.571 1.748  -8.058  C10  075 43  
075 O2   O2   O 0 1 N N N 18.952 -23.253 -17.765 -13.383 2.284  -7.309  O2   075 44  
075 C9   C9   C 0 1 N N N 18.885 -24.362 -15.697 -12.986 0.899  -9.241  C9   075 45  
075 O    O    O 0 1 N N N 17.929 -24.777 -14.725 -14.393 0.841  -9.345  O    075 46  
075 C5   C5   C 0 1 Y N N 18.343 -25.160 -13.473 -14.935 -0.298 -9.892  C5   075 47  
075 C2   C2   C 0 1 Y N N 17.472 -25.834 -12.625 -15.821 -1.097 -9.160  C2   075 48  
075 C1   C1   C 0 1 Y N N 16.168 -26.138 -13.006 -16.200 -0.786 -7.849  C1   075 49  
075 C3   C3   C 0 1 Y N N 17.896 -26.219 -11.352 -16.349 -2.256 -9.767  C3   075 50  
075 C4   C4   C 0 1 Y N N 17.011 -26.907 -10.515 -17.231 -3.033 -9.012  C4   075 51  
075 N    N    N 0 1 Y N N 15.764 -27.194 -10.923 -17.609 -2.749 -7.746  N    075 52  
075 C    C    C 0 1 Y N N 15.320 -26.824 -12.137 -17.083 -1.633 -7.198  C    075 53  
075 C8   C8   C 0 1 Y N N 19.193 -25.925 -10.927 -15.982 -2.586 -11.082 C8   075 54  
075 C7   C7   C 0 1 Y N N 20.070 -25.234 -11.763 -15.097 -1.773 -11.790 C7   075 55  
075 C6   C6   C 0 1 Y N N 19.640 -24.856 -13.041 -14.572 -0.628 -11.194 C6   075 56  
075 HN4  HN4  H 0 1 N N N 9.467  -16.814 -18.226 -2.467  7.051  -7.927  HN4  075 57  
075 H31  H31  H 0 1 N N N 8.224  -18.471 -16.184 -4.425  8.622  -9.434  H31  075 58  
075 H33  H33  H 0 1 N N N 11.062 -17.847 -15.203 -4.044  8.584  -6.244  H33  075 59  
075 H34  H34  H 0 1 N N N 11.781 -16.604 -13.148 -3.649  10.534 -4.759  H34  075 60  
075 H38  H38  H 0 1 N N N 10.270 -14.925 -12.156 -2.646  12.614 -5.653  H38  075 61  
075 H37  H37  H 0 1 N N N 8.012  -14.487 -13.096 -2.021  12.779 -8.054  H37  075 62  
075 H391 1H39 H 0 0 N N N 6.160  -16.346 -14.952 -3.197  11.136 -10.502 H391 075 63  
075 H392 2H39 H 0 0 N N N 6.589  -14.788 -15.521 -1.419  11.082 -10.214 H392 075 64  
075 H35  H35  H 0 1 N N N 6.584  -16.961 -17.283 -2.714  8.838  -11.156 H35  075 65  
075 HO7  HO7  H 0 1 N N N 7.997  -14.591 -17.118 -0.508  9.367  -9.940  HO7  075 66  
075 H17  H17  H 0 1 N N N 11.032 -17.636 -19.354 -2.550  5.022  -7.941  H17  075 67  
075 H291 1H29 H 0 0 N N N 10.403 -17.470 -21.418 -2.367  4.876  -11.661 H291 075 68  
075 H292 2H29 H 0 0 N N N 11.272 -18.950 -21.947 -1.216  5.345  -10.395 H292 075 69  
075 H293 3H29 H 0 0 N N N 9.534  -18.736 -22.350 -1.029  3.792  -11.232 H293 075 70  
075 H301 1H30 H 0 0 N N N 8.153  -19.079 -19.076 -1.577  1.930  -9.766  H301 075 71  
075 H302 2H30 H 0 0 N N N 8.071  -18.184 -20.631 -0.922  3.134  -8.640  H302 075 72  
075 H303 3H30 H 0 0 N N N 7.919  -19.974 -20.615 -2.433  2.289  -8.254  H303 075 73  
075 H191 1H19 H 0 0 N N N 12.297 -21.543 -19.102 -5.383  2.364  -8.638  H191 075 74  
075 H192 2H19 H 0 0 N N N 12.727 -20.744 -20.619 -6.115  3.778  -9.440  H192 075 75  
075 H14  H14  H 0 1 N N N 14.372 -20.315 -19.376 -6.281  2.900  -7.034  H14  075 76  
075 HO1  HO1  H 0 1 N N N 15.670 -18.591 -19.483 -7.037  3.464  -4.799  HO1  075 77  
075 H13  H13  H 0 1 N N N 13.539 -21.001 -16.968 -7.424  4.922  -7.947  H13  075 78  
075 H151 1H15 H 0 0 N N N 15.999 -19.303 -16.329 -7.726  5.979  -5.083  H151 075 79  
075 H152 2H15 H 0 0 N N N 14.343 -19.063 -15.716 -6.375  6.505  -6.068  H152 075 80  
075 H23  H23  H 0 1 N N N 17.465 -20.538 -15.089 -6.747  7.894  -8.061  H23  075 81  
075 H24  H24  H 0 1 N N N 17.952 -22.197 -13.311 -8.226  9.577  -9.109  H24  075 82  
075 H25  H25  H 0 1 N N N 16.086 -23.353 -12.171 -10.597 9.763  -8.404  H25  075 83  
075 H26  H26  H 0 1 N N N 13.747 -22.904 -12.823 -11.489 8.260  -6.644  H26  075 84  
075 H27  H27  H 0 1 N N N 13.247 -21.277 -14.632 -10.019 6.573  -5.589  H27  075 85  
075 HN2  HN2  H 0 1 N N N 16.472 -21.370 -17.575 -9.061  4.164  -5.656  HN2  075 86  
075 H21  H21  H 0 1 N N N 16.975 -23.100 -19.088 -11.206 3.406  -6.653  H21  075 87  
075 H111 1H11 H 0 0 N N N 15.586 -25.724 -18.514 -9.844  2.339  -4.856  H111 075 88  
075 H112 2H11 H 0 0 N N N 15.190 -24.661 -19.973 -11.230 1.312  -5.274  H112 075 89  
075 H281 1H28 H 0 0 N N N 19.112 -26.798 -19.583 -8.262  -0.148 -3.809  H281 075 90  
075 H282 2H28 H 0 0 N N N 18.314 -26.046 -18.160 -10.055 -0.118 -3.763  H282 075 91  
075 H283 3H28 H 0 0 N N N 17.640 -27.548 -18.880 -9.199  -1.516 -4.491  H283 075 92  
075 HN1  HN1  H 0 1 N N N 16.456 -24.675 -16.547 -10.617 1.342  -8.625  HN1  075 93  
075 H91  1H9  H 0 1 N N N 19.528 -25.222 -15.936 -12.588 1.342  -10.159 H91  075 94  
075 H92  2H9  H 0 1 N N N 19.449 -23.522 -15.265 -12.590 -0.115 -9.133  H92  075 95  
075 H1   H1   H 0 1 N N N 15.811 -25.841 -13.981 -15.826 0.093  -7.334  H1   075 96  
075 H4   H4   H 0 1 N N N 17.334 -27.211 -9.530  -17.673 -3.938 -9.419  H4   075 97  
075 H    H    H 0 1 N N N 14.309 -27.057 -12.438 -17.401 -1.425 -6.181  H    075 98  
075 H8   H8   H 0 1 N N N 19.519 -26.234 -9.945  -16.381 -3.476 -11.561 H8   075 99  
075 H7   H7   H 0 1 N N N 21.068 -24.993 -11.429 -14.816 -2.034 -12.806 H7   075 100 
075 H6   H6   H 0 1 N N N 20.314 -24.326 -13.698 -13.884 -0.001 -11.753 H6   075 101 
# 
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 
075 O4  C20  DOUB N N 1   
075 C20 C17  SING N N 2   
075 C20 N4   SING N N 3   
075 N4  C31  SING N N 4   
075 N4  HN4  SING N N 5   
075 C31 C35  SING N N 6   
075 C31 C32  SING N N 7   
075 C31 H31  SING N N 8   
075 C32 C33  DOUB Y N 9   
075 C32 C36  SING Y N 10  
075 C33 C34  SING Y N 11  
075 C33 H33  SING N N 12  
075 C34 C38  DOUB Y N 13  
075 C34 H34  SING N N 14  
075 C38 C37  SING Y N 15  
075 C38 H38  SING N N 16  
075 C37 C36  DOUB Y N 17  
075 C37 H37  SING N N 18  
075 C36 C39  SING N N 19  
075 C39 C35  SING N N 20  
075 C39 H391 SING N N 21  
075 C39 H392 SING N N 22  
075 C35 O7   SING N N 23  
075 C35 H35  SING N N 24  
075 O7  HO7  SING N N 25  
075 C17 C18  SING N N 26  
075 C17 N3   SING N N 27  
075 C17 H17  SING N N 28  
075 C18 C29  SING N N 29  
075 C18 S1   SING N N 30  
075 C18 C30  SING N N 31  
075 C29 H291 SING N N 32  
075 C29 H292 SING N N 33  
075 C29 H293 SING N N 34  
075 C30 H301 SING N N 35  
075 C30 H302 SING N N 36  
075 C30 H303 SING N N 37  
075 S1  C19  SING N N 38  
075 C19 N3   SING N N 39  
075 C19 H191 SING N N 40  
075 C19 H192 SING N N 41  
075 N3  C16  SING N N 42  
075 C16 C14  SING N N 43  
075 C16 O3   DOUB N N 44  
075 C14 O1   SING N N 45  
075 C14 C13  SING N N 46  
075 C14 H14  SING N N 47  
075 O1  HO1  SING N N 48  
075 C13 N2   SING N N 49  
075 C13 C15  SING N N 50  
075 C13 H13  SING N N 51  
075 C15 C22  SING N N 52  
075 C15 H151 SING N N 53  
075 C15 H152 SING N N 54  
075 C22 C23  DOUB Y N 55  
075 C22 C27  SING Y N 56  
075 C23 C24  SING Y N 57  
075 C23 H23  SING N N 58  
075 C24 C25  DOUB Y N 59  
075 C24 H24  SING N N 60  
075 C25 C26  SING Y N 61  
075 C25 H25  SING N N 62  
075 C26 C27  DOUB Y N 63  
075 C26 H26  SING N N 64  
075 C27 H27  SING N N 65  
075 N2  C12  SING N N 66  
075 N2  HN2  SING N N 67  
075 C12 C21  SING N N 68  
075 C12 O5   DOUB N N 69  
075 C21 C11  SING N N 70  
075 C21 N1   SING N N 71  
075 C21 H21  SING N N 72  
075 C11 S    SING N N 73  
075 C11 H111 SING N N 74  
075 C11 H112 SING N N 75  
075 S   O6   DOUB N N 76  
075 S   O8   DOUB N N 77  
075 S   C28  SING N N 78  
075 C28 H281 SING N N 79  
075 C28 H282 SING N N 80  
075 C28 H283 SING N N 81  
075 N1  C10  SING N N 82  
075 N1  HN1  SING N N 83  
075 C10 O2   DOUB N N 84  
075 C10 C9   SING N N 85  
075 C9  O    SING N N 86  
075 C9  H91  SING N N 87  
075 C9  H92  SING N N 88  
075 O   C5   SING N N 89  
075 C5  C6   DOUB Y N 90  
075 C5  C2   SING Y N 91  
075 C2  C1   DOUB Y N 92  
075 C2  C3   SING Y N 93  
075 C1  C    SING Y N 94  
075 C1  H1   SING N N 95  
075 C3  C8   SING Y N 96  
075 C3  C4   DOUB Y N 97  
075 C4  N    SING Y N 98  
075 C4  H4   SING N N 99  
075 N   C    DOUB Y N 100 
075 C   H    SING N N 101 
075 C8  C7   DOUB Y N 102 
075 C8  H8   SING N N 103 
075 C7  C6   SING Y N 104 
075 C7  H7   SING N N 105 
075 C6  H6   SING N N 106 
# 
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 
075 SMILES           ACDLabs              10.04 O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C 
075 InChI            InChI                1.02b 
;InChI=1/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1/f/h42-44H
;
075 InChIKey         InChI                1.02b GNSJNHNIJIEWNZ-PCKKSTGUDO 
075 SMILES_CANONICAL CACTVS               3.341 CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56 
075 SMILES           CACTVS               3.341 CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](C[S](C)(=O)=O)NC(=O)COc5cccc6cnccc56 
075 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C 
075 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CS(=O)(=O)C)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC5O)C 
# 
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 
075 "SYSTEMATIC NAME" ACDLabs              10.04 
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide             
075 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfonyl-propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide 
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