data_HI1
# 
_chem_comp.id                                    HI1 
_chem_comp.name                                  "METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE " 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H45 Br N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        709.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HI1 
_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 
HI1 C23  C23  C  0 1 N N N 15.754 22.363 8.091  -5.806  0.187  -1.664  C23  HI1 1  
HI1 C40  C40  C  0 1 N N N 12.838 23.209 3.882  -5.474  3.325  -5.757  C40  HI1 2  
HI1 C14  C14  C  0 1 N N N 13.376 23.745 5.238  -5.293  1.937  -5.123  C14  HI1 3  
HI1 C24  C24  C  0 1 N N N 17.153 22.611 7.856  -4.813  0.286  -0.706  C24  HI1 4  
HI1 C1   C1   C  0 1 N N N 14.567 22.956 5.842  -5.578  1.879  -3.602  C1   HI1 5  
HI1 C25  C25  C  0 1 N N N 18.148 21.808 8.496  -5.139  0.079  0.635   C25  HI1 6  
HI1 C26  C26  C  0 1 N N N 17.752 20.745 9.370  -6.451  -0.224 0.995   C26  HI1 7  
HI1 C27  C27  C  0 1 N N N 16.360 20.491 9.614  -7.439  -0.320 0.015   C27  HI1 8  
HI1 C28  C28  C  0 1 N N N 15.361 21.293 8.976  -7.114  -0.113 -1.325  C28  HI1 9  
HI1 C33  C33  C  0 1 N N N 8.241  24.153 2.710  -3.643  4.150  -9.563  C33  HI1 10 
HI1 C34  C34  C  0 1 N N N 7.780  23.111 3.582  -2.635  5.103  -9.645  C34  HI1 11 
HI1 C35  C35  C  0 1 N N N 6.409  23.047 3.951  -1.326  4.702  -9.910  C35  HI1 12 
HI1 C36  C36  C  0 1 N N N 5.496  24.028 3.452  -1.034  3.349  -10.090 C36  HI1 13 
HI1 C37  C37  C  0 1 N N N 5.941  25.076 2.576  -2.051  2.399  -10.006 C37  HI1 14 
HI1 C38  C38  C  0 1 N N N 7.330  25.139 2.203  -3.360  2.800  -9.741  C38  HI1 15 
HI1 C32  C32  C  0 1 N N N 9.730  24.212 2.340  -5.052  4.582  -9.277  C32  HI1 16 
HI1 C7   C7   C  0 1 N N N 5.353  27.785 5.896  -8.904  6.228  -1.905  C7   HI1 17 
HI1 C4   C4   C  0 1 N N N 11.959 24.212 3.134  -5.152  3.288  -7.251  C4   HI1 18 
HI1 O3   O3   O  0 1 N N N 8.234  28.037 5.092  -8.683  4.969  -4.285  O3   HI1 19 
HI1 N1   N1   N  0 1 N N N 8.199  26.093 6.317  -8.460  7.015  -5.356  N1   HI1 20 
HI1 C22  C22  C  0 1 N N N 14.643 23.190 7.390  -5.453  0.412  -3.119  C22  HI1 21 
HI1 O6   O6   O  0 1 N N N 15.707 23.579 5.260  -6.927  2.289  -3.380  O6   HI1 22 
HI1 O8   O8   O  0 1 N N N 6.290  26.806 5.423  -8.726  6.952  -3.128  O8   HI1 23 
HI1 C10  C10  C  0 1 N N N 14.579 21.422 5.604  -4.655  2.820  -2.807  C10  HI1 24 
HI1 O11  O11  O  0 1 N N N 13.582 20.720 5.827  -5.100  3.763  -2.152  O11  HI1 25 
HI1 N12  N12  N  0 1 N N N 15.766 20.917 5.182  -3.309  2.502  -2.902  N12  HI1 26 
HI1 C51  C51  C  0 1 N N N 15.967 19.452 4.941  -2.288  3.257  -2.233  C51  HI1 27 
HI1 C52  C52  C  0 1 N N N 15.985 19.058 3.502  -1.042  2.480  -1.915  C52  HI1 28 
HI1 C57  C57  C  0 1 N N N 17.037 18.105 3.347  0.093   3.281  -2.102  C57  HI1 29 
HI1 C53  C53  C  0 1 N N N 15.160 19.480 2.389  -0.922  1.185  -1.433  C53  HI1 30 
HI1 C54  C54  C  0 1 N N N 15.439 18.901 1.080  0.356   0.691  -1.160  C54  HI1 31 
HI1 C55  C55  C  0 1 N N N 16.516 17.929 0.925  1.490   1.494  -1.353  C55  HI1 32 
HI1 C59  C59  C  0 1 N N N 17.365 19.126 5.499  -1.715  4.410  -3.086  C59  HI1 33 
HI1 O60  O60  O  0 1 N N N 18.344 20.119 5.151  -1.651  4.025  -4.462  O60  HI1 34 
HI1 C30  C30  C  0 1 N N N 7.665  27.063 5.581  -8.628  6.194  -4.261  C30  HI1 35 
HI1 C56  C56  C  0 1 N N N 17.329 17.520 2.063  1.363   2.803  -1.821  C56  HI1 36 
HI1 C58  C58  C  0 1 N N N 17.729 17.858 4.687  -0.284  4.654  -2.575  C58  HI1 37 
HI1 C41  C41  C  0 1 N N N 9.623  26.015 6.693  -8.324  6.529  -6.709  C41  HI1 38 
HI1 C42  C42  C  0 1 N N N 9.848  26.048 8.247  -8.884  7.524  -7.769  C42  HI1 39 
HI1 C43  C43  C  0 1 N N N 9.378  27.399 8.797  -10.368 7.820  -7.463  C43  HI1 40 
HI1 C44  C44  C  0 1 N N N 11.310 25.940 8.636  -8.120  8.862  -7.712  C44  HI1 41 
HI1 C45  C45  C  0 1 N N N 9.978  24.839 5.793  -6.840  6.200  -6.876  C45  HI1 42 
HI1 N24  N24  N  0 1 N N N 10.588 24.024 3.493  -5.335  4.612  -7.843  N24  HI1 43 
HI1 O46  O46  O  0 1 N N N 10.017 23.686 6.260  -5.947  6.881  -6.373  O46  HI1 44 
HI1 N47  N47  N  0 1 N N N 10.233 25.109 4.502  -6.636  5.052  -7.626  N47  HI1 45 
HI1 BR   BR   BR 0 0 N N N 3.730  23.907 3.965  0.740   2.805  -10.449 BR   HI1 46 
HI1 C86  C86  C  0 1 N N N 9.027  24.973 8.951  -8.786  6.967  -9.202  C86  HI1 47 
HI1 H401 1H40 H  0 0 N N N 13.700 22.966 3.243  -4.820  4.052  -5.262  H401 HI1 48 
HI1 H402 2H40 H  0 0 N N N 12.213 22.331 4.104  -6.506  3.668  -5.618  H402 HI1 49 
HI1 H141 1H14 H  0 0 N N N 13.713 24.779 5.075  -5.980  1.248  -5.634  H141 HI1 50 
HI1 H142 2H14 H  0 0 N N N 12.548 23.646 5.956  -4.277  1.581  -5.331  H142 HI1 51 
HI1 H4C1 1H4C H  0 0 N N N 12.267 25.234 3.399  -4.115  2.970  -7.406  H4C1 HI1 52 
HI1 H4C2 2H4C H  0 0 N N N 12.074 24.056 2.051  -5.802  2.570  -7.762  H4C2 HI1 53 
HI1 H221 1H22 H  0 0 N N N 13.675 22.902 7.827  -6.115  -0.228 -3.719  H221 HI1 54 
HI1 H222 2H22 H  0 0 N N N 14.882 24.252 7.546  -4.438  0.035  -3.296  H222 HI1 55 
HI1 H6   H6   H  0 1 N N N 15.554 23.718 4.333  -7.461  1.858  -4.064  H6   HI1 56 
HI1 H24  H24  H  0 1 N N N 17.452 23.409 7.192  -3.788  0.522  -0.977  H24  HI1 57 
HI1 H28  H28  H  0 1 N N N 14.314 21.098 9.157  -7.890  -0.190 -2.082  H28  HI1 58 
HI1 H25  H25  H  0 1 N N N 19.196 22.003 8.321  -4.369  0.154  1.398   H25  HI1 59 
HI1 H26  H26  H  0 1 N N N 18.503 20.132 9.847  -6.705  -0.385 2.039   H26  HI1 60 
HI1 H27  H27  H  0 1 N N N 16.066 19.693 10.280 -8.462  -0.556 0.296   H27  HI1 61 
HI1 H12  H12  H  0 1 N N N 16.531 21.543 5.027  -3.021  1.680  -3.422  H12  HI1 62 
HI1 H51  H51  H  0 1 N N N 15.129 18.917 5.412  -2.707  3.645  -1.297  H51  HI1 63 
HI1 H321 1H32 H  0 0 N N N 9.942  23.415 1.612  -5.238  5.584  -9.678  H321 HI1 64 
HI1 H322 2H32 H  0 0 N N N 9.937  25.208 1.922  -5.774  3.905  -9.746  H322 HI1 65 
HI1 H47  H47  H  0 1 N N N 10.188 26.058 4.191  -7.402  4.513  -8.021  H47  HI1 66 
HI1 H59  H59  H  0 1 N N N 17.357 19.044 6.596  -2.333  5.312  -3.036  H59  HI1 67 
HI1 H53  H53  H  0 1 N N N 14.365 20.199 2.524  -1.796  0.564  -1.265  H53  HI1 68 
HI1 H54  H54  H  0 1 N N N 14.848 19.192 0.224  0.473   -0.322 -0.786  H54  HI1 69 
HI1 H55  H55  H  0 1 N N N 16.714 17.506 -0.049 2.476   1.095  -1.129  H55  HI1 70 
HI1 H56  H56  H  0 1 N N N 18.126 16.800 1.948  2.240   3.427  -1.958  H56  HI1 71 
HI1 H581 1H58 H  0 0 N N N 18.817 17.747 4.570  -0.278  5.344  -1.725  H581 HI1 72 
HI1 H582 2H58 H  0 0 N N N 17.409 16.925 5.174  0.386   5.005  -3.365  H582 HI1 73 
HI1 H60  H60  H  0 1 N N N 18.560 20.634 5.919  -1.307  3.120  -4.475  H60  HI1 74 
HI1 H34  H34  H  0 1 N N N 8.475  22.375 3.958  -2.853  6.158  -9.507  H34  HI1 75 
HI1 H38  H38  H  0 1 N N N 7.683  25.921 1.548  -4.147  2.053  -9.677  H38  HI1 76 
HI1 H35  H35  H  0 1 N N N 6.059  22.262 4.605  -0.545  5.455  -9.973  H35  HI1 77 
HI1 H37  H37  H  0 1 N N N 5.241  25.808 2.201  -1.840  1.341  -10.143 H37  HI1 78 
HI1 H41  H41  H  0 1 N N N 10.324 26.846 6.522  -8.897  5.594  -6.743  H41  HI1 79 
HI1 H431 1H43 H  0 0 N N N 9.265  27.332 9.889  -10.987 6.921  -7.552  H431 HI1 80 
HI1 H432 2H43 H  0 0 N N N 10.121 28.173 8.552  -10.775 8.564  -8.158  H432 HI1 81 
HI1 H433 3H43 H  0 0 N N N 8.411  27.662 8.344  -10.490 8.215  -6.448  H433 HI1 82 
HI1 H441 1H44 H  0 0 N N N 11.931 25.914 7.728  -8.126  9.278  -6.698  H441 HI1 83 
HI1 H442 2H44 H  0 0 N N N 11.592 26.810 9.248  -7.078  8.748  -8.027  H442 HI1 84 
HI1 H443 3H44 H  0 0 N N N 11.468 25.018 9.214  -8.576  9.605  -8.376  H443 HI1 85 
HI1 H861 1H86 H  0 0 N N N 8.829  24.146 8.253  -9.216  7.670  -9.925  H861 HI1 86 
HI1 H862 2H86 H  0 0 N N N 9.587  24.594 9.819  -9.328  6.021  -9.306  H862 HI1 87 
HI1 H863 3H86 H  0 0 N N N 8.073  25.403 9.289  -7.746  6.795  -9.498  H863 HI1 88 
HI1 H7C1 1H7C H  0 0 N N N 5.113  27.584 6.951  -9.638  5.432  -2.056  H7C1 HI1 89 
HI1 H7C2 2H7C H  0 0 N N N 5.794  28.789 5.805  -9.247  6.910  -1.123  H7C2 HI1 90 
HI1 H7C3 3H7C H  0 0 N N N 4.433  27.732 5.295  -7.949  5.789  -1.610  H7C3 HI1 91 
HI1 H1   H1   H  0 1 N N N 7.593  25.365 6.638  -8.431  8.019  -5.203  H1   HI1 92 
# 
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 
HI1 C22 C23  SING N N 1  
HI1 C40 C14  SING N N 2  
HI1 C23 C24  SING N N 3  
HI1 C14 C1   SING N N 4  
HI1 C24 C25  DOUB N N 5  
HI1 C25 C26  SING N N 6  
HI1 C26 C27  DOUB N N 7  
HI1 C23 C28  DOUB N N 8  
HI1 C27 C28  SING N N 9  
HI1 C32 C33  SING N N 10 
HI1 C33 C34  SING N N 11 
HI1 C34 C35  DOUB N N 12 
HI1 C35 C36  SING N N 13 
HI1 C36 C37  DOUB N N 14 
HI1 C33 C38  DOUB N N 15 
HI1 C37 C38  SING N N 16 
HI1 N24 C32  SING N N 17 
HI1 C40 C4   SING N N 18 
HI1 C30 O3   DOUB N N 19 
HI1 C30 N1   SING N N 20 
HI1 C1  C22  SING N N 21 
HI1 C1  O6   SING N N 22 
HI1 C7  O8   SING N N 23 
HI1 C1  C10  SING N N 24 
HI1 N12 C10  SING N N 25 
HI1 C10 O11  DOUB N N 26 
HI1 N12 C51  SING N N 27 
HI1 C51 C52  SING N N 28 
HI1 C52 C57  DOUB N N 29 
HI1 C56 C57  SING N N 30 
HI1 C52 C53  SING N N 31 
HI1 C53 C54  DOUB N N 32 
HI1 C54 C55  SING N N 33 
HI1 C51 C59  SING N N 34 
HI1 C58 C59  SING N N 35 
HI1 C59 O60  SING N N 36 
HI1 O8  C30  SING N N 37 
HI1 C55 C56  DOUB N N 38 
HI1 C57 C58  SING N N 39 
HI1 C42 C41  SING N N 40 
HI1 N1  C41  SING N N 41 
HI1 C42 C43  SING N N 42 
HI1 C45 O46  DOUB N N 43 
HI1 N24 N47  SING N N 44 
HI1 C45 N47  SING N N 45 
HI1 C36 BR   SING N N 46 
HI1 C42 C86  SING N N 47 
HI1 C40 H401 SING N N 48 
HI1 C40 H402 SING N N 49 
HI1 C14 H141 SING N N 50 
HI1 C14 H142 SING N N 51 
HI1 C4  H4C1 SING N N 52 
HI1 C4  H4C2 SING N N 53 
HI1 C22 H221 SING N N 54 
HI1 C22 H222 SING N N 55 
HI1 O6  H6   SING N N 56 
HI1 C24 H24  SING N N 57 
HI1 C28 H28  SING N N 58 
HI1 C25 H25  SING N N 59 
HI1 C26 H26  SING N N 60 
HI1 C27 H27  SING N N 61 
HI1 N12 H12  SING N N 62 
HI1 C51 H51  SING N N 63 
HI1 C32 H321 SING N N 64 
HI1 C32 H322 SING N N 65 
HI1 N47 H47  SING N N 66 
HI1 C59 H59  SING N N 67 
HI1 C53 H53  SING N N 68 
HI1 C54 H54  SING N N 69 
HI1 C55 H55  SING N N 70 
HI1 C56 H56  SING N N 71 
HI1 C58 H581 SING N N 72 
HI1 C58 H582 SING N N 73 
HI1 O60 H60  SING N N 74 
HI1 C34 H34  SING N N 75 
HI1 C38 H38  SING N N 76 
HI1 C35 H35  SING N N 77 
HI1 C37 H37  SING N N 78 
HI1 C41 H41  SING N N 79 
HI1 C43 H431 SING N N 80 
HI1 C43 H432 SING N N 81 
HI1 C43 H433 SING N N 82 
HI1 C44 H441 SING N N 83 
HI1 C44 H442 SING N N 84 
HI1 C44 H443 SING N N 85 
HI1 C86 H861 SING N N 86 
HI1 C86 H862 SING N N 87 
HI1 C86 H863 SING N N 88 
HI1 C7  H7C1 SING N N 89 
HI1 C7  H7C2 SING N N 90 
HI1 C7  H7C3 SING N N 91 
HI1 N1  H1   SING N N 92 
HI1 C42 C44  SING N N 93 
HI1 C41 C45  SING N N 94 
HI1 C4  N24  SING N N 95 
# 
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 
HI1 SMILES           ACDLabs              10.04 "Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4" 
HI1 SMILES_CANONICAL CACTVS               3.341 "COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C" 
HI1 SMILES           CACTVS               3.341 "COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C" 
HI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1)(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)Br)NC(=O)OC" 
HI1 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O)NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC" 
HI1 InChI            InChI                1.03  
;InChI=1S/C36H45BrN4O6/c1-35(2,3)31(39-34(45)47-4)32(43)40-41(23-25-15-17-27(37)18-16-25)20-10-19-36(46,22-24-11-6-5-7-12-24)33(44)38-30-28-14-9-8-13-26(28)21-29(30)42/h5-9,11-18,29-31,42,46H,10,19-23H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,30+,31-,36-/m1/s1
;
HI1 InChIKey         InChI                1.03  BUXZHPPMFKNUOP-LCNNHFSHSA-N 
# 
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 
HI1 "SYSTEMATIC NAME" ACDLabs              10.04 "methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)" 
HI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HI1 "Create component"  2007-04-02 RCSB 
HI1 "Modify descriptor" 2011-06-04 RCSB 
# 
