data_3IN
# 
_chem_comp.id                                    3IN 
_chem_comp.name                                  N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H55 Cl N8 O5" 
_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                        727.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3IN 
_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        2BPY 
_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 
3IN C1   C1   C  0 1 N N N 8.922  24.492 4.075  3.306  -0.660 1.747   C1   3IN 1   
3IN C2   C2   C  0 1 N N S 10.203 25.195 4.552  3.059  0.138  0.463   C2   3IN 2   
3IN C3   C3   C  0 1 N N N 10.254 25.142 6.047  4.112  -0.211 -0.556  C3   3IN 3   
3IN O4   O4   O  0 1 N N N 18.566 20.152 5.132  -3.024 -0.035 -7.836  O4   3IN 4   
3IN O5   O5   O  0 1 N N N 7.922  25.431 0.740  3.610  0.183  4.323   O5   3IN 5   
3IN N6   N6   N  0 1 Y N N 5.700  24.509 3.256  0.130  -0.312 4.592   N6   3IN 6   
3IN C7   C7   C  0 1 N N N 8.710  25.631 8.695  7.425  1.172  -1.525  C7   3IN 7   
3IN C8   C8   C  0 1 N N N 11.309 24.584 2.450  0.738  0.319  0.879   C8   3IN 8   
3IN C9   C9   C  0 1 N N N 9.995  23.969 1.965  0.832  -0.468 2.190   C9   3IN 9   
3IN C10  C10  C  0 1 N N N 12.667 25.236 4.162  1.572  0.590  -1.306  C10  3IN 10  
3IN C11  C11  C  0 1 N N S 13.806 24.361 4.671  0.191  0.317  -1.905  C11  3IN 11  
3IN C12  C12  C  0 1 N N N 13.844 23.956 6.130  0.130  0.881  -3.326  C12  3IN 12  
3IN C13  C13  C  0 1 N N R 15.061 23.025 6.448  -1.162 0.422  -4.002  C13  3IN 13  
3IN C14  C14  C  0 1 N N N 15.092 22.859 7.979  -2.357 1.111  -3.339  C14  3IN 14  
3IN C15  C15  C  0 1 Y N N 16.163 21.913 8.437  -3.634 0.623  -3.973  C15  3IN 15  
3IN C16  C16  C  0 1 Y N N 17.528 22.151 8.212  -4.219 -0.550 -3.534  C16  3IN 16  
3IN C19  C19  C  0 1 Y N N 16.667 19.852 9.625  -5.392 0.901  -5.574  C19  3IN 17  
3IN C20  C20  C  0 1 Y N N 15.719 20.743 9.107  -4.223 1.351  -4.990  C20  3IN 18  
3IN C21  C21  C  0 1 N N N 14.878 21.621 5.735  -1.121 0.786  -5.464  C21  3IN 19  
3IN C22  C22  C  0 1 N N S 16.258 19.747 4.757  -0.587 0.256  -7.781  C22  3IN 20  
3IN C24  C24  C  0 1 N N N 17.625 17.981 4.395  -1.536 -1.687 -8.869  C24  3IN 21  
3IN C27  C27  C  0 1 N N N 0.696  27.746 2.565  -2.140 0.912  9.996   C27  3IN 22  
3IN C30  C30  C  0 1 N N S 15.647 18.996 3.500  0.587  -0.504 -8.430  C30  3IN 23  
3IN C31  C31  C  0 1 N N N 7.753  25.158 1.929  2.469  -0.038 3.969   C31  3IN 24  
3IN C32  C32  C  0 1 Y N N 6.428  25.457 2.583  1.361  0.059  4.943   C32  3IN 25  
3IN C33  C33  C  0 1 Y N N 4.437  24.783 3.681  -0.854 -0.229 5.460   C33  3IN 26  
3IN C34  C34  C  0 1 Y N N 3.873  26.055 3.457  -0.611 0.260  6.749   C34  3IN 27  
3IN C35  C35  C  0 1 N N N 1.043  27.984 4.944  -3.142 -1.003 9.052   C35  3IN 28  
3IN N1   N1   N  0 1 N N N 8.828  24.575 2.626  2.213  -0.375 2.690   N1   3IN 29  
3IN O1   O1   O  0 1 N N N 10.629 24.122 6.632  3.947  -1.156 -1.298  O1   3IN 30  
3IN N2   N2   N  0 1 N N N 9.827  26.299 6.638  5.237  0.526  -0.644  N2   3IN 31  
3IN C4   C4   C  0 1 N N N 9.774  26.536 8.074  6.260  0.185  -1.635  C4   3IN 32  
3IN C5   C5   C  0 1 N N N 9.393  28.021 8.330  6.768  -1.234 -1.377  C5   3IN 33  
3IN C6   C6   C  0 1 N N N 11.124 26.336 8.739  5.656  0.264  -3.039  C6   3IN 34  
3IN N3   N3   N  0 1 N N N 11.387 24.546 3.934  1.733  -0.188 -0.071  N3   3IN 35  
3IN O2   O2   O  0 1 N N N 14.975 25.088 4.426  -0.809 0.945  -1.100  O2   3IN 36  
3IN C17  C17  C  0 1 Y N N 18.482 21.264 8.744  -5.390 -0.998 -4.116  C17  3IN 37  
3IN C18  C18  C  0 1 Y N N 18.018 20.171 9.482  -5.977 -0.272 -5.136  C18  3IN 38  
3IN O3   O3   O  0 1 N N N 13.784 21.050 5.730  -1.435 1.902  -5.820  O3   3IN 39  
3IN N4   N4   N  0 1 N N N 15.999 21.151 5.186  -0.735 -0.127 -6.376  N4   3IN 40  
3IN C23  C23  C  0 1 N N R 17.569 19.157 5.390  -1.825 -0.190 -8.599  C23  3IN 41  
3IN C25  C25  C  0 1 N N N 16.947 18.346 3.161  -0.015 -1.739 -9.122  C25  3IN 42  
3IN C29  C29  C  0 1 N N N 15.155 19.960 2.454  1.586  -0.939 -7.356  C29  3IN 43  
3IN N7   N7   N  0 1 Y N N 4.618  26.987 2.854  0.613  0.635  7.096   N7   3IN 44  
3IN C36  C36  C  0 1 Y N N 5.843  26.728 2.401  1.602  0.547  6.226   C36  3IN 45  
3IN CL1  CL1  CL 0 0 N N N 3.501  23.551 4.448  -2.456 -0.720 5.005   CL1  3IN 46  
3IN C26  C26  C  0 1 N N N 1.636  26.500 2.492  -1.074 0.895  8.899   C26  3IN 47  
3IN N8   N8   N  0 1 N N N 0.008  27.820 3.894  -2.568 -0.461 10.290  N8   3IN 48  
3IN C37  C37  C  0 1 N N N 1.986  26.737 4.987  -2.076 -1.020 7.955   C37  3IN 49  
3IN N5   N5   N  0 1 N N N 2.555  26.411 3.657  -1.648 0.353  7.661   N5   3IN 50  
3IN C28  C28  C  0 1 N N N -0.957 28.939 3.992  -3.668 -0.362 11.257  C28  3IN 51  
3IN H11A 1H1  H  0 0 N N N 8.859  23.440 4.440  4.258  -0.363 2.187   H11A 3IN 52  
3IN H12  2H1  H  0 1 N N N 8.011  24.891 4.578  3.325  -1.726 1.518   H12  3IN 53  
3IN H2   H2   H  0 1 N N N 10.205 26.265 4.238  3.108  1.204  0.685   H2   3IN 54  
3IN HO4  HO4  H  0 1 N N N 19.358 19.795 5.514  -3.743 -0.404 -8.367  HO4  3IN 55  
3IN H71  1H7  H  0 1 N N N 8.669  25.812 9.794  8.186  0.919  -2.263  H71  3IN 56  
3IN H72  2H7  H  0 1 N N N 7.714  25.754 8.209  7.063  2.183  -1.709  H72  3IN 57  
3IN H73  3H7  H  0 1 N N N 8.873  24.555 8.449  7.855  1.116  -0.525  H73  3IN 58  
3IN H81  1H8  H  0 1 N N N 12.193 24.097 1.976  0.929  1.374  1.075   H81  3IN 59  
3IN H82  2H8  H  0 1 N N N 11.454 25.616 2.054  -0.260 0.203  0.457   H82  3IN 60  
3IN H91  1H9  H  0 1 N N N 9.906  24.025 0.854  0.147  -0.042 2.924   H91  3IN 61  
3IN H92  2H9  H  0 1 N N N 9.998  22.860 2.084  0.576  -1.512 2.010   H92  3IN 62  
3IN H101 1H10 H  0 0 N N N 12.516 26.101 4.848  2.342  0.299  -2.021  H101 3IN 63  
3IN H102 2H10 H  0 0 N N N 12.982 25.770 3.235  1.667  1.652  -1.081  H102 3IN 64  
3IN H11  H11  H  0 1 N N N 13.672 23.390 4.138  0.013  -0.757 -1.933  H11  3IN 65  
3IN H121 1H12 H  0 0 N N N 13.831 24.848 6.798  0.986  0.521  -3.896  H121 3IN 66  
3IN H122 2H12 H  0 0 N N N 12.882 23.487 6.445  0.152  1.970  -3.285  H122 3IN 67  
3IN H13  H13  H  0 1 N N N 16.016 23.461 6.074  -1.262 -0.657 -3.899  H13  3IN 68  
3IN H141 1H14 H  0 0 N N N 15.187 23.847 8.486  -2.367 0.876  -2.275  H141 3IN 69  
3IN H142 2H14 H  0 0 N N N 14.093 22.551 8.368  -2.274 2.189  -3.472  H142 3IN 70  
3IN H16  H16  H  0 1 N N N 17.847 23.026 7.622  -3.761 -1.116 -2.737  H16  3IN 71  
3IN H19  H19  H  0 1 N N N 16.357 18.922 10.132 -5.850 1.467  -6.371  H19  3IN 72  
3IN H20  H20  H  0 1 N N N 14.643 20.527 9.224  -3.766 2.268  -5.332  H20  3IN 73  
3IN H22  H22  H  0 1 N N N 15.260 19.411 5.124  -0.441 1.332  -7.868  H22  3IN 74  
3IN H241 1H24 H  0 0 N N N 18.669 17.635 4.212  -2.081 -2.029 -9.749  H241 3IN 75  
3IN H242 2H24 H  0 0 N N N 17.217 17.040 4.834  -1.799 -2.289 -7.999  H242 3IN 76  
3IN H271 1H27 H  0 0 N N N 1.243  28.689 2.331  -1.726 1.364  10.897  H271 3IN 77  
3IN H272 2H27 H  0 0 N N N -0.033 27.761 1.722  -2.998 1.494  9.659   H272 3IN 78  
3IN H30  H30  H  0 1 N N N 14.752 18.342 3.625  1.082  0.130  -9.165  H30  3IN 79  
3IN H351 1H35 H  0 0 N N N 1.616  28.931 4.815  -3.495 -2.018 9.230   H351 3IN 80  
3IN H352 2H35 H  0 0 N N N 0.591  28.195 5.941  -3.977 -0.379 8.736   H352 3IN 81  
3IN HN2  HN2  H  0 1 N N N 9.534  27.018 5.977  5.368  1.282  -0.050  HN2  3IN 82  
3IN H51  1H5  H  0 1 N N N 10.169 28.681 7.877  7.198  -1.289 -0.377  H51  3IN 83  
3IN H52  2H5  H  0 1 N N N 8.366  28.263 7.967  5.938  -1.936 -1.455  H52  3IN 84  
3IN H53  3H5  H  0 1 N N N 9.232  28.236 9.412  7.529  -1.487 -2.115  H53  3IN 85  
3IN H61  1H6  H  0 1 N N N 11.900 26.996 8.286  5.294  1.275  -3.223  H61  3IN 86  
3IN H62  2H6  H  0 1 N N N 11.061 26.476 9.843  6.418  0.011  -3.776  H62  3IN 87  
3IN H63  3H6  H  0 1 N N N 11.435 25.265 8.719  4.827  -0.438 -3.117  H63  3IN 88  
3IN HO2  HO2  H  0 1 N N N 15.685 24.542 4.743  -0.615 1.892  -1.102  HO2  3IN 89  
3IN H17  H17  H  0 1 N N N 19.562 21.421 8.587  -5.847 -1.914 -3.774  H17  3IN 90  
3IN H18  H18  H  0 1 N N N 18.759 19.523 9.979  -6.891 -0.622 -5.591  H18  3IN 91  
3IN HN4  HN4  H  0 1 N N N 16.687 21.897 5.090  -0.556 -1.040 -6.101  HN4  3IN 92  
3IN H23  H23  H  0 1 N N N 17.658 18.887 6.468  -1.890 0.365  -9.535  H23  3IN 93  
3IN H251 1H25 H  0 0 N N N 17.580 18.981 2.498  0.186  -1.704 -10.192 H251 3IN 94  
3IN H252 2H25 H  0 0 N N N 16.822 17.479 2.471  0.403  -2.649 -8.692  H252 3IN 95  
3IN H291 1H29 H  0 0 N N N 14.725 19.432 1.570  2.406  -1.486 -7.823  H291 3IN 96  
3IN H292 2H29 H  0 0 N N N 14.428 20.688 2.883  1.979  -0.059 -6.848  H292 3IN 97  
3IN H293 3H29 H  0 0 N N N 15.957 20.672 2.150  1.085  -1.583 -6.634  H293 3IN 98  
3IN H36  H36  H  0 1 N N N 6.363  27.551 1.884  2.599  0.852  6.509   H36  3IN 99  
3IN H261 1H26 H  0 0 N N N 1.047  25.560 2.372  -0.239 0.271  9.215   H261 3IN 100 
3IN H262 2H26 H  0 0 N N N 2.202  26.480 1.531  -0.721 1.910  8.721   H262 3IN 101 
3IN H371 1H37 H  0 0 N N N 2.791  26.868 5.747  -2.490 -1.472 7.054   H371 3IN 102 
3IN H372 2H37 H  0 0 N N N 1.465  25.855 5.428  -1.218 -1.603 8.292   H372 3IN 103 
3IN H281 1H28 H  0 0 N N N -1.469 28.994 4.981  -4.022 -1.362 11.509  H281 3IN 104 
3IN H282 2H28 H  0 0 N N N -0.465 29.909 3.745  -3.315 0.135  12.160  H282 3IN 105 
3IN H283 3H28 H  0 0 N N N -1.701 28.894 3.162  -4.485 0.212  10.821  H283 3IN 106 
# 
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 
3IN C1  C2   SING N N 1   
3IN C1  N1   SING N N 2   
3IN C1  H11A SING N N 3   
3IN C1  H12  SING N N 4   
3IN C2  C3   SING N N 5   
3IN C2  N3   SING N N 6   
3IN C2  H2   SING N N 7   
3IN C3  O1   DOUB N N 8   
3IN C3  N2   SING N N 9   
3IN O4  C23  SING N N 10  
3IN O4  HO4  SING N N 11  
3IN O5  C31  DOUB N N 12  
3IN N6  C32  DOUB Y N 13  
3IN N6  C33  SING Y N 14  
3IN C7  C4   SING N N 15  
3IN C7  H71  SING N N 16  
3IN C7  H72  SING N N 17  
3IN C7  H73  SING N N 18  
3IN C8  C9   SING N N 19  
3IN C8  N3   SING N N 20  
3IN C8  H81  SING N N 21  
3IN C8  H82  SING N N 22  
3IN C9  N1   SING N N 23  
3IN C9  H91  SING N N 24  
3IN C9  H92  SING N N 25  
3IN C10 C11  SING N N 26  
3IN C10 N3   SING N N 27  
3IN C10 H101 SING N N 28  
3IN C10 H102 SING N N 29  
3IN C11 C12  SING N N 30  
3IN C11 O2   SING N N 31  
3IN C11 H11  SING N N 32  
3IN C12 C13  SING N N 33  
3IN C12 H121 SING N N 34  
3IN C12 H122 SING N N 35  
3IN C13 C14  SING N N 36  
3IN C13 C21  SING N N 37  
3IN C13 H13  SING N N 38  
3IN C14 C15  SING N N 39  
3IN C14 H141 SING N N 40  
3IN C14 H142 SING N N 41  
3IN C15 C16  DOUB Y N 42  
3IN C15 C20  SING Y N 43  
3IN C16 C17  SING Y N 44  
3IN C16 H16  SING N N 45  
3IN C19 C20  DOUB Y N 46  
3IN C19 C18  SING Y N 47  
3IN C19 H19  SING N N 48  
3IN C20 H20  SING N N 49  
3IN C21 O3   DOUB N N 50  
3IN C21 N4   SING N N 51  
3IN C22 C30  SING N N 52  
3IN C22 N4   SING N N 53  
3IN C22 C23  SING N N 54  
3IN C22 H22  SING N N 55  
3IN C24 C23  SING N N 56  
3IN C24 C25  SING N N 57  
3IN C24 H241 SING N N 58  
3IN C24 H242 SING N N 59  
3IN C27 C26  SING N N 60  
3IN C27 N8   SING N N 61  
3IN C27 H271 SING N N 62  
3IN C27 H272 SING N N 63  
3IN C30 C25  SING N N 64  
3IN C30 C29  SING N N 65  
3IN C30 H30  SING N N 66  
3IN C31 C32  SING N N 67  
3IN C31 N1   SING N N 68  
3IN C32 C36  SING Y N 69  
3IN C33 C34  DOUB Y N 70  
3IN C33 CL1  SING N N 71  
3IN C34 N7   SING Y N 72  
3IN C34 N5   SING N N 73  
3IN C35 N8   SING N N 74  
3IN C35 C37  SING N N 75  
3IN C35 H351 SING N N 76  
3IN C35 H352 SING N N 77  
3IN N2  C4   SING N N 78  
3IN N2  HN2  SING N N 79  
3IN C4  C5   SING N N 80  
3IN C4  C6   SING N N 81  
3IN C5  H51  SING N N 82  
3IN C5  H52  SING N N 83  
3IN C5  H53  SING N N 84  
3IN C6  H61  SING N N 85  
3IN C6  H62  SING N N 86  
3IN C6  H63  SING N N 87  
3IN O2  HO2  SING N N 88  
3IN C17 C18  DOUB Y N 89  
3IN C17 H17  SING N N 90  
3IN C18 H18  SING N N 91  
3IN N4  HN4  SING N N 92  
3IN C23 H23  SING N N 93  
3IN C25 H251 SING N N 94  
3IN C25 H252 SING N N 95  
3IN C29 H291 SING N N 96  
3IN C29 H292 SING N N 97  
3IN C29 H293 SING N N 98  
3IN N7  C36  DOUB Y N 99  
3IN C36 H36  SING N N 100 
3IN C26 N5   SING N N 101 
3IN C26 H261 SING N N 102 
3IN C26 H262 SING N N 103 
3IN N8  C28  SING N N 104 
3IN C37 N5   SING N N 105 
3IN C37 H371 SING N N 106 
3IN C37 H372 SING N N 107 
3IN C28 H281 SING N N 108 
3IN C28 H282 SING N N 109 
3IN C28 H283 SING N N 110 
# 
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 
3IN SMILES           ACDLabs              10.04 O=C(NC1C(C)CCC1O)C(Cc2ccccc2)CC(O)CN5C(C(=O)NC(C)(C)C)CN(C(=O)c3nc(Cl)c(nc3)N4CCN(C)CC4)CC5 
3IN InChI            InChI                1.02b 
;InChI=1/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1/f/h41-42H
;
3IN InChIKey         InChI                1.02b SQZXWXXIPWXBCL-OAJQPVIXDI 
3IN SMILES_CANONICAL CACTVS               3.341 C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5 
3IN SMILES           CACTVS               3.341 C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5 
3IN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O)O 
3IN SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)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 
3IN "SYSTEMATIC NAME" ACDLabs              10.04 
"(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide (non-preferred name)" 
3IN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(1S,2S)-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R,5S)-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-carboxamide              
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