data_23I
# 
_chem_comp.id                                    23I 
_chem_comp.name                                  "N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H55 N5 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-13 
_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                        701.916 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     23I 
_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 
23I O4   O4   O 0 1 N N N 42.815 41.331 31.920 -7.508  4.638  -10.371 O4   23I 1   
23I C11  C11  C 0 1 Y N N 27.202 45.501 34.511 -13.784 11.881 -13.036 C11  23I 2   
23I C12  C12  C 0 1 Y N N 26.368 44.609 35.210 -12.781 12.658 -12.457 C12  23I 3   
23I C13  C13  C 0 1 Y N N 26.923 43.733 36.178 -13.110 13.837 -11.789 C13  23I 4   
23I C14  C14  C 0 1 Y N N 28.315 43.742 36.443 -14.442 14.240 -11.700 C14  23I 5   
23I C15  C15  C 0 1 Y N N 29.157 44.638 35.740 -15.446 13.463 -12.279 C15  23I 6   
23I C16  C16  C 0 1 Y N N 28.603 45.534 34.762 -15.101 12.296 -12.938 C16  23I 7   
23I C20  C20  C 0 1 N N N 29.381 42.378 27.166 -15.929 2.915  -10.201 C20  23I 8   
23I C21  C21  C 0 1 N N N 30.358 45.600 31.823 -16.851 9.043  -13.367 C21  23I 9   
23I C22  C22  C 0 1 N N N 35.275 44.410 31.562 -13.424 5.629  -14.344 C22  23I 10  
23I C24  C24  C 0 1 Y N N 31.238 43.986 30.046 -17.146 6.711  -12.615 C24  23I 11  
23I C27  C27  C 0 1 Y N N 33.880 44.242 31.057 -14.728 6.008  -13.740 C27  23I 12  
23I C30  C30  C 0 1 N N N 40.043 42.581 32.962 -9.571  6.996  -12.260 C30  23I 13  
23I C31  C31  C 0 1 N N N 36.702 44.950 33.545 -11.780 6.138  -16.131 C31  23I 14  
23I C32  C32  C 0 1 N N N 37.257 43.717 34.297 -10.791 7.316  -15.980 C32  23I 15  
23I C33  C33  C 0 1 N N N 36.430 46.162 34.463 -12.056 5.798  -17.607 C33  23I 16  
23I C34  C34  C 0 1 N N N 35.437 47.211 33.905 -13.023 4.614  -17.831 C34  23I 17  
23I C35  C35  C 0 1 N N N 34.528 47.728 35.006 -12.470 3.361  -17.144 C35  23I 18  
23I C17  C17  C 0 1 N N N 29.485 46.532 33.960 -16.190 11.453 -13.566 C17  23I 19  
23I C18  C18  C 0 1 N N N 30.306 47.511 34.837 -16.474 11.847 -15.014 C18  23I 20  
23I N21  N21  N 0 1 N N N 30.465 45.816 33.145 -15.879 10.044 -13.486 N21  23I 21  
23I O21  O21  O 0 1 N N N 29.382 46.029 31.179 -18.068 9.296  -13.320 O21  23I 22  
23I C23  C23  C 0 1 Y N N 31.479 44.830 31.174 -16.377 7.671  -13.273 C23  23I 23  
23I C25  C25  C 0 1 Y N N 32.308 43.254 29.408 -16.692 5.396  -12.525 C25  23I 24  
23I C26  C26  C 0 1 Y N N 33.621 43.407 29.942 -15.469 5.040  -13.094 C26  23I 25  
23I C28  C28  C 0 1 Y N N 32.799 44.933 31.644 -15.154 7.315  -13.842 C28  23I 26  
23I N22  N22  N 0 1 N N N 32.058 42.409 28.212 -17.478 4.413  -11.851 N22  23I 27  
23I C29  C29  C 0 1 N N N 33.145 41.514 27.707 -17.929 3.232  -12.641 C29  23I 28  
23I S2   S2   S 0 1 N N N 30.528 41.516 28.220 -17.183 4.179  -10.166 S2   23I 29  
23I O23  O23  O 0 1 N N N 30.736 40.083 27.602 -18.356 3.589  -9.547  O23  23I 30  
23I O24  O24  O 0 1 N N N 29.897 41.264 29.662 -16.582 5.371  -9.598  O24  23I 31  
23I O22  O22  O 0 1 N N N 36.264 44.331 30.808 -12.807 4.671  -13.887 O22  23I 32  
23I N3   N3   N 0 1 N N N 35.414 44.696 32.860 -13.013 6.398  -15.421 N3   23I 33  
23I C36  C36  C 0 1 N N N 36.171 48.395 33.264 -14.432 4.901  -17.311 C36  23I 34  
23I C37  C37  C 0 1 N N N 37.517 42.518 33.361 -10.477 7.722  -14.528 C37  23I 35  
23I C38  C38  C 0 1 N N N 38.861 41.781 33.542 -9.798  6.598  -13.719 C38  23I 36  
23I C39  C39  C 0 1 N N N 38.781 40.405 32.830 -8.444  6.247  -14.342 C39  23I 37  
23I O31  O31  O 0 1 N N N 36.341 43.287 35.285 -11.329 8.440  -16.682 O31  23I 38  
23I O32  O32  O 0 1 N N N 39.958 43.121 31.859 -9.396  8.161  -11.908 O32  23I 39  
23I N4   N4   N 0 1 N N N 41.160 42.634 33.706 -9.617  5.906  -11.403 N4   23I 40  
23I C41  C41  C 0 1 N N N 42.403 43.340 33.269 -9.460  6.022  -9.971  C41  23I 41  
23I C42  C42  C 0 1 N N N 43.392 43.455 34.506 -10.687 5.511  -9.185  C42  23I 42  
23I C43  C43  C 0 1 N N N 44.552 44.441 34.237 -11.981 6.251  -9.542  C43  23I 43  
23I C44  C44  C 0 1 N N N 44.060 42.115 34.958 -10.878 4.004  -9.382  C44  23I 44  
23I C45  C45  C 0 1 N N N 42.960 42.559 32.014 -8.177  5.294  -9.575  C45  23I 45  
23I N5   N5   N 0 1 N N N 43.579 43.286 31.061 -7.850  5.497  -8.242  N5   23I 46  
23I C51  C51  C 0 1 N N N 44.147 42.703 29.826 -6.661  4.948  -7.631  C51  23I 47  
23I C53  C53  C 0 1 N N N 45.302 43.611 29.395 -6.940  4.669  -6.161  C53  23I 48  
23I C52  C52  C 0 1 N N N 43.053 42.659 28.758 -5.515  5.933  -7.810  C52  23I 49  
23I H11  H11  H 0 1 N N N 26.775 46.168 33.776 -13.518 10.963 -13.554 H11  23I 50  
23I H12  H12  H 0 1 N N N 25.307 44.591 35.010 -11.743 12.344 -12.526 H12  23I 51  
23I H13  H13  H 0 1 N N N 26.279 43.054 36.717 -12.328 14.442 -11.338 H13  23I 52  
23I H14  H14  H 0 1 N N N 28.732 43.069 37.178 -14.698 15.158 -11.180 H14  23I 53  
23I H15  H15  H 0 1 N N N 30.218 44.648 35.939 -16.481 13.785 -12.204 H15  23I 54  
23I H201 1H20 H 0 0 N N N 28.443 42.556 27.712 -16.393 1.963  -9.941  H201 23I 55  
23I H202 2H20 H 0 0 N N N 29.816 43.341 26.861 -15.509 2.875  -11.207 H202 23I 56  
23I H203 3H20 H 0 0 N N N 29.175 41.769 26.273 -15.157 3.176  -9.475  H203 23I 57  
23I H24  H24  H 0 1 N N N 30.233 43.893 29.662 -18.100 6.988  -12.172 H24  23I 58  
23I H31  H31  H 0 1 N N N 37.504 45.165 32.824 -11.335 5.272  -15.629 H31  23I 59  
23I H32  H32  H 0 1 N N N 38.209 44.040 34.744 -9.862  7.052  -16.498 H32  23I 60  
23I H331 1H33 H 0 0 N N N 36.010 45.777 35.404 -12.478 6.677  -18.108 H331 23I 61  
23I H332 2H33 H 0 0 N N N 37.393 46.682 34.576 -11.104 5.578  -18.107 H332 23I 62  
23I H34  H34  H 0 1 N N N 34.835 46.708 33.134 -13.089 4.400  -18.904 H34  23I 63  
23I H351 1H35 H 0 0 N N N 35.108 47.853 35.932 -12.387 3.505  -16.062 H351 23I 64  
23I H352 2H35 H 0 0 N N N 34.103 48.697 34.706 -13.121 2.499  -17.323 H352 23I 65  
23I H353 3H35 H 0 0 N N N 33.714 47.008 35.177 -11.476 3.112  -17.531 H353 23I 66  
23I H17  H17  H 0 1 N N N 28.761 47.104 33.360 -17.118 11.581 -12.995 H17  23I 67  
23I H181 1H18 H 0 0 N N N 30.501 47.051 35.817 -16.237 11.026 -15.700 H181 23I 68  
23I H182 2H18 H 0 0 N N N 31.262 47.734 34.341 -17.533 12.101 -15.142 H182 23I 69  
23I H183 3H18 H 0 0 N N N 29.738 48.443 34.976 -15.894 12.724 -15.322 H183 23I 70  
23I HN21 HN21 H 0 0 N N N 31.277 45.460 33.607 -14.898 9.788  -13.456 HN21 23I 71  
23I H26  H26  H 0 1 N N N 34.440 42.872 29.484 -15.115 4.013  -13.023 H26  23I 72  
23I H28  H28  H 0 1 N N N 32.995 45.570 32.494 -14.555 8.064  -14.356 H28  23I 73  
23I H291 1H29 H 0 0 N N N 32.975 41.294 26.643 -17.302 2.366  -12.412 H291 23I 74  
23I H292 2H29 H 0 0 N N N 34.117 42.014 27.827 -17.859 3.444  -13.711 H292 23I 75  
23I H293 3H29 H 0 0 N N N 33.142 40.575 28.280 -18.967 2.989  -12.398 H293 23I 76  
23I HN3  HN3  H 0 1 N N N 34.582 44.742 33.413 -13.607 7.136  -15.783 HN3  23I 77  
23I H361 1H36 H 0 0 N N N 36.347 49.172 34.022 -14.415 5.196  -16.257 H361 23I 78  
23I H362 2H36 H 0 0 N N N 37.135 48.053 32.859 -15.068 4.014  -17.403 H362 23I 79  
23I H363 3H36 H 0 0 N N N 35.558 48.809 32.450 -14.914 5.701  -17.882 H363 23I 80  
23I H371 1H37 H 0 0 N N N 36.717 41.785 33.542 -9.845  8.617  -14.512 H371 23I 81  
23I H372 2H37 H 0 0 N N N 37.545 42.938 32.345 -11.416 7.980  -14.021 H372 23I 82  
23I H38  H38  H 0 1 N N N 39.037 41.657 34.621 -10.429 5.701  -13.745 H38  23I 83  
23I H391 1H39 H 0 0 N N N 38.762 40.556 31.741 -7.630  6.383  -13.621 H391 23I 84  
23I H392 2H39 H 0 0 N N N 39.659 39.800 33.101 -8.428  5.207  -14.684 H392 23I 85  
23I H393 3H39 H 0 0 N N N 37.865 39.883 33.144 -8.227  6.885  -15.206 H393 23I 86  
23I HO31 HO31 H 0 0 N N N 36.792 43.191 36.115 -11.359 9.168  -16.045 HO31 23I 87  
23I HN4  HN4  H 0 1 N N N 41.160 42.179 34.596 -9.788  4.980  -11.783 HN4  23I 88  
23I H41  H41  H 0 1 N N N 42.236 44.379 32.947 -9.312  7.090  -9.769  H41  23I 89  
23I H42  H42  H 0 1 N N N 42.724 43.806 35.306 -10.505 5.676  -8.115  H42  23I 90  
23I H431 1H43 H 0 0 N N N 44.593 44.675 33.163 -11.886 7.326  -9.361  H431 23I 91  
23I H432 2H43 H 0 0 N N N 44.386 45.367 34.808 -12.256 6.103  -10.591 H432 23I 92  
23I H433 3H43 H 0 0 N N N 45.502 43.983 34.549 -12.811 5.888  -8.927  H433 23I 93  
23I H441 1H44 H 0 0 N N N 44.217 41.469 34.082 -9.972  3.457  -9.101  H441 23I 94  
23I H442 2H44 H 0 0 N N N 45.029 42.330 35.433 -11.697 3.634  -8.755  H442 23I 95  
23I H443 3H44 H 0 0 N N N 43.404 41.603 35.678 -11.117 3.760  -10.422 H443 23I 96  
23I HN5  HN5  H 0 1 N N N 43.658 44.274 31.197 -8.451  6.076  -7.664  HN5  23I 97  
23I H51  H51  H 0 1 N N N 44.516 41.678 29.981 -6.420  4.010  -8.143  H51  23I 98  
23I H531 1H53 H 0 0 N N N 45.216 43.829 28.320 -6.061  4.236  -5.673  H531 23I 99  
23I H532 2H53 H 0 0 N N N 45.261 44.552 29.964 -7.211  5.585  -5.625  H532 23I 100 
23I H533 3H53 H 0 0 N N N 46.259 43.105 29.591 -7.771  3.965  -6.050  H533 23I 101 
23I H521 1H52 H 0 0 N N N 42.066 42.648 29.244 -5.334  6.128  -8.873  H521 23I 102 
23I H522 2H52 H 0 0 N N N 43.135 43.546 28.113 -4.591  5.539  -7.376  H522 23I 103 
23I H523 3H52 H 0 0 N N N 43.172 41.750 28.149 -5.734  6.894  -7.332  H523 23I 104 
# 
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 
23I O4  C45  DOUB N N 1   
23I C11 C16  DOUB Y N 2   
23I C11 C12  SING Y N 3   
23I C11 H11  SING N N 4   
23I C12 C13  DOUB Y N 5   
23I C12 H12  SING N N 6   
23I C13 C14  SING Y N 7   
23I C13 H13  SING N N 8   
23I C14 C15  DOUB Y N 9   
23I C14 H14  SING N N 10  
23I C15 C16  SING Y N 11  
23I C15 H15  SING N N 12  
23I C16 C17  SING N N 13  
23I C20 S2   SING N N 14  
23I C20 H201 SING N N 15  
23I C20 H202 SING N N 16  
23I C20 H203 SING N N 17  
23I C21 C23  SING N N 18  
23I C21 O21  DOUB N N 19  
23I C21 N21  SING N N 20  
23I C22 O22  DOUB N N 21  
23I C22 C27  SING N N 22  
23I C22 N3   SING N N 23  
23I C24 C25  SING Y N 24  
23I C24 C23  DOUB Y N 25  
23I C24 H24  SING N N 26  
23I C27 C26  SING Y N 27  
23I C27 C28  DOUB Y N 28  
23I C30 O32  DOUB N N 29  
23I C30 C38  SING N N 30  
23I C30 N4   SING N N 31  
23I C31 N3   SING N N 32  
23I C31 C32  SING N N 33  
23I C31 C33  SING N N 34  
23I C31 H31  SING N N 35  
23I C32 C37  SING N N 36  
23I C32 O31  SING N N 37  
23I C32 H32  SING N N 38  
23I C33 C34  SING N N 39  
23I C33 H331 SING N N 40  
23I C33 H332 SING N N 41  
23I C34 C36  SING N N 42  
23I C34 C35  SING N N 43  
23I C34 H34  SING N N 44  
23I C35 H351 SING N N 45  
23I C35 H352 SING N N 46  
23I C35 H353 SING N N 47  
23I C17 N21  SING N N 48  
23I C17 C18  SING N N 49  
23I C17 H17  SING N N 50  
23I C18 H181 SING N N 51  
23I C18 H182 SING N N 52  
23I C18 H183 SING N N 53  
23I N21 HN21 SING N N 54  
23I C23 C28  SING Y N 55  
23I C25 N22  SING N N 56  
23I C25 C26  DOUB Y N 57  
23I C26 H26  SING N N 58  
23I C28 H28  SING N N 59  
23I N22 C29  SING N N 60  
23I N22 S2   SING N N 61  
23I C29 H291 SING N N 62  
23I C29 H292 SING N N 63  
23I C29 H293 SING N N 64  
23I S2  O23  DOUB N N 65  
23I S2  O24  DOUB N N 66  
23I N3  HN3  SING N N 67  
23I C36 H361 SING N N 68  
23I C36 H362 SING N N 69  
23I C36 H363 SING N N 70  
23I C37 C38  SING N N 71  
23I C37 H371 SING N N 72  
23I C37 H372 SING N N 73  
23I C38 C39  SING N N 74  
23I C38 H38  SING N N 75  
23I C39 H391 SING N N 76  
23I C39 H392 SING N N 77  
23I C39 H393 SING N N 78  
23I O31 HO31 SING N N 79  
23I N4  C41  SING N N 80  
23I N4  HN4  SING N N 81  
23I C41 C45  SING N N 82  
23I C41 C42  SING N N 83  
23I C41 H41  SING N N 84  
23I C42 C43  SING N N 85  
23I C42 C44  SING N N 86  
23I C42 H42  SING N N 87  
23I C43 H431 SING N N 88  
23I C43 H432 SING N N 89  
23I C43 H433 SING N N 90  
23I C44 H441 SING N N 91  
23I C44 H442 SING N N 92  
23I C44 H443 SING N N 93  
23I C45 N5   SING N N 94  
23I N5  C51  SING N N 95  
23I N5  HN5  SING N N 96  
23I C51 C52  SING N N 97  
23I C51 C53  SING N N 98  
23I C51 H51  SING N N 99  
23I C53 H531 SING N N 100 
23I C53 H532 SING N N 101 
23I C53 H533 SING N N 102 
23I C52 H521 SING N N 103 
23I C52 H522 SING N N 104 
23I C52 H523 SING N N 105 
# 
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 
23I SMILES           ACDLabs              10.04 O=S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccccc2)C)C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C)C)C(C)C)C)C)C 
23I InChI            InChI                1.02b 
;InChI=1/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1/f/h37-40H
;
23I InChIKey         InChI                1.02b BJOCXJJVELLFKM-AMEDUBNDDH 
23I SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c2ccccc2)N(C)[S](C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C 
23I SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](C)c2ccccc2)N(C)[S](C)(=O)=O)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NC(C)C 
23I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)[N@@](C)S(=O)(=O)C)C(=O)N[C@H](C)c2ccccc2 
23I SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NC(C)C)O)NC(=O)c1cc(cc(c1)N(C)S(=O)(=O)C)C(=O)NC(C)c2ccccc2 
# 
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 
23I "SYSTEMATIC NAME" ACDLabs              10.04 
"N-[(1S,2S,4R)-2-hydroxy-4-methyl-5-({(1S)-2-methyl-1-[(1-methylethyl)carbamoyl]propyl}amino)-1-(2-methylpropyl)-5-oxopentyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" 
23I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxo-octan-4-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" 
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