data_HV1
# 
_chem_comp.id                                    HV1 
_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-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE " 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H43 Br N4 O7" 
_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                    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                        723.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HV1 
_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                  EBI 
# 
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 
HV1 C4   C4   C  0 1 N N N 13.678 24.335 4.970  -2.621 0.911  -6.697  C4   HV1 1  
HV1 C14  C14  C  0 1 N N N 13.795 23.828 6.418  -3.981 0.535  -6.089  C14  HV1 2  
HV1 N1   N1   N  0 1 N N N 11.283 23.687 4.521  -0.186 0.475  -6.602  N1   HV1 3  
HV1 N2   N2   N  0 1 N N N 10.722 24.746 5.070  0.020  1.430  -7.578  N2   HV1 4  
HV1 N3   N3   N  0 1 N N N 8.052  25.858 6.323  0.101  4.996  -8.081  N3   HV1 5  
HV1 O50  O50  O  0 1 N N N 13.147 22.801 3.369  -1.607 -0.687 -5.214  O50  HV1 6  
HV1 C25  C25  C  0 1 N N N 12.640 23.562 4.227  -1.435 0.168  -6.085  C25  HV1 7  
HV1 C42  C42  C  0 1 N N N 10.050 24.535 6.214  0.244  2.746  -7.213  C42  HV1 8  
HV1 C36  C36  C  0 1 N N N 5.276  27.469 5.916  -2.672 7.238  -8.135  C36  HV1 9  
HV1 O37  O37  O  0 1 N N N 6.219  26.585 5.281  -1.363 6.691  -7.940  O37  HV1 10 
HV1 C38  C38  C  0 1 N N N 7.598  26.800 5.499  -1.198 5.390  -8.324  C38  HV1 11 
HV1 O39  O39  O  0 1 N N N 8.243  27.718 4.993  -2.080 4.691  -8.811  O39  HV1 12 
HV1 C41  C41  C  0 1 N N N 9.461  25.777 6.763  0.606  3.675  -8.375  C41  HV1 13 
HV1 C35  C35  C  0 1 N N N 9.388  25.932 8.351  2.119  3.674  -8.751  C35  HV1 14 
HV1 C47  C47  C  0 1 N N N 8.549  24.860 9.098  2.368  4.619  -9.945  C47  HV1 15 
HV1 C46  C46  C  0 1 N N N 10.808 25.886 8.891  3.027  4.115  -7.587  C46  HV1 16 
HV1 C45  C45  C  0 1 N N N 8.762  27.296 8.769  2.541  2.253  -9.186  C45  HV1 17 
HV1 O44  O44  O  0 1 N N N 9.961  23.397 6.718  0.275  3.150  -6.050  O44  HV1 18 
HV1 C27  C27  C  0 1 N N N 10.669 23.174 3.259  1.038  -0.175 -6.173  C27  HV1 19 
HV1 C28  C28  C  0 1 N N N 9.446  23.826 2.738  1.342  -1.396 -6.991  C28  HV1 20 
HV1 C29  C29  C  0 1 N N N 8.154  23.390 3.100  0.849  -2.633 -6.591  C29  HV1 21 
HV1 C30  C30  C  0 1 N N N 7.039  24.045 2.563  1.131  -3.767 -7.353  C30  HV1 22 
HV1 C31  C31  C  0 1 N N N 7.245  25.117 1.676  1.904  -3.657 -8.508  C31  HV1 23 
HV1 BR   BR   BR 0 0 N N N 5.882  26.105 0.842  2.286  -5.194 -9.540  BR   HV1 24 
HV1 C32  C32  C  0 1 N N N 8.565  25.517 1.347  2.395  -2.413 -8.903  C32  HV1 25 
HV1 C33  C33  C  0 1 N N N 9.663  24.867 1.882  2.113  -1.278 -8.142  C33  HV1 26 
HV1 C1   C1   C  0 1 N N N 14.937 22.786 6.608  -5.203 1.228  -6.741  C1   HV1 27 
HV1 O22  O22  O  0 1 N N N 16.112 23.454 6.061  -5.168 0.978  -8.146  O22  HV1 28 
HV1 C15  C15  C  0 1 N N N 15.081 22.665 8.139  -6.553 0.719  -6.174  C15  HV1 29 
HV1 C16  C16  C  0 1 N N N 16.160 21.721 8.631  -6.765 -0.776 -6.252  C16  HV1 30 
HV1 C17  C17  C  0 1 N N N 15.750 20.591 9.394  -7.366 -1.316 -7.376  C17  HV1 31 
HV1 C18  C18  C  0 1 N N N 16.734 19.706 9.848  -7.561 -2.696 -7.448  C18  HV1 32 
HV1 C19  C19  C  0 1 N N N 18.076 19.952 9.544  -7.153 -3.514 -6.395  C19  HV1 33 
HV1 C20  C20  C  0 1 N N N 18.500 21.069 8.791  -6.549 -2.953 -5.270  C20  HV1 34 
HV1 C21  C21  C  0 1 N N N 17.525 21.968 8.327  -6.353 -1.574 -5.198  C21  HV1 35 
HV1 C2   C2   C  0 1 N N N 14.732 21.310 6.066  -5.142 2.761  -6.589  C2   HV1 36 
HV1 O3   O3   O  0 1 N N N 13.797 20.531 6.302  -5.023 3.509  -7.560  O3   HV1 37 
HV1 N4   N4   N  0 1 N N N 15.885 20.926 5.429  -5.234 3.203  -5.278  N4   HV1 38 
HV1 C5   C5   C  0 1 N N N 16.078 19.482 5.011  -5.198 4.596  -4.935  C5   HV1 39 
HV1 C6   C6   C  0 1 N N N 15.842 19.164 3.590  -5.907 4.945  -3.656  C6   HV1 40 
HV1 C7   C7   C  0 1 N N N 14.858 19.688 2.632  -7.121 4.477  -3.178  C7   HV1 41 
HV1 C8   C8   C  0 1 N N N 14.886 19.154 1.262  -7.606 4.993  -1.974  C8   HV1 42 
HV1 C9   C9   C  0 1 N N N 15.877 18.130 0.888  -6.889 5.976  -1.275  C9   HV1 43 
HV1 C10  C10  C  0 1 N N N 16.852 17.620 1.870  -5.676 6.458  -1.771  C10  HV1 44 
HV1 C11  C11  C  0 1 N N N 16.810 18.160 3.227  -5.195 5.931  -2.958  C11  HV1 45 
HV1 C12  C12  C  0 1 N N N 17.696 17.807 4.429  -3.945 6.320  -3.691  C12  HV1 46 
HV1 C13  C13  C  0 1 N N N 17.511 19.022 5.379  -3.775 5.123  -4.644  C13  HV1 47 
HV1 O14  O14  O  0 1 N N N 18.539 19.964 5.014  -2.999 4.118  -3.986  O14  HV1 48 
HV1 H4C1 1H4C H  0 0 N N N 13.396 25.398 4.982  -2.486 1.993  -6.651  H4C1 HV1 49 
HV1 H4C2 2H4C H  0 0 N N N 14.648 24.203 4.467  -2.629 0.639  -7.760  H4C2 HV1 50 
HV1 H141 1H14 H  0 0 N N N 14.001 24.689 7.070  -3.952 0.771  -5.019  H141 HV1 51 
HV1 H142 2H14 H  0 0 N N N 12.847 23.330 6.672  -4.094 -0.554 -6.168  H142 HV1 52 
HV1 H2   H2   H  0 1 N N N 10.793 25.655 4.658  -0.022 1.112  -8.540  H2   HV1 53 
HV1 H271 1H27 H  0 0 N N N 11.435 23.279 2.476  0.927  -0.438 -5.115  H271 HV1 54 
HV1 H272 2H27 H  0 0 N N N 10.343 22.154 3.513  1.848  0.557  -6.243  H272 HV1 55 
HV1 H3   H3   H  0 1 N N N 7.408  25.171 6.661  0.738  5.672  -7.673  H3   HV1 56 
HV1 H41  H41  H  0 1 N N N 10.143 26.557 6.393  0.019  3.332  -9.237  H41  HV1 57 
HV1 H361 1H36 H  0 0 N N N 5.615  27.694 6.938  -3.306 6.500  -8.632  H361 HV1 58 
HV1 H362 2H36 H  0 0 N N N 5.204  28.403 5.339  -2.603 8.144  -8.743  H362 HV1 59 
HV1 H363 3H36 H  0 0 N N N 4.289  26.985 5.956  -3.102 7.488  -7.162  H363 HV1 60 
HV1 H471 1H47 H  0 0 N N N 8.351  24.014 8.424  2.184  5.665  -9.679  H471 HV1 61 
HV1 H472 2H47 H  0 0 N N N 9.107  24.505 9.977  1.720  4.366  -10.791 H472 HV1 62 
HV1 H473 3H47 H  0 0 N N N 7.595  25.302 9.422  3.406  4.553  -10.291 H473 HV1 63 
HV1 H461 1H46 H  0 0 N N N 11.520 25.875 8.052  2.900  3.478  -6.706  H461 HV1 64 
HV1 H462 2H46 H  0 0 N N N 10.991 26.773 9.516  4.084  4.061  -7.875  H462 HV1 65 
HV1 H463 3H46 H  0 0 N N N 10.941 24.977 9.496  2.830  5.150  -7.290  H463 HV1 66 
HV1 H451 1H45 H  0 0 N N N 8.614  27.314 9.859  3.583  2.236  -9.526  H451 HV1 67 
HV1 H452 2H45 H  0 0 N N N 9.437  28.114 8.477  1.918  1.892  -10.011 H452 HV1 68 
HV1 H453 3H45 H  0 0 N N N 7.792  27.424 8.266  2.459  1.536  -8.362  H453 HV1 69 
HV1 H29  H29  H  0 1 N N N 8.027  22.562 3.782  0.246  -2.728 -5.692  H29  HV1 70 
HV1 H33  H33  H  0 1 N N N 10.667 25.175 1.629  2.500  -0.313 -8.457  H33  HV1 71 
HV1 H30  H30  H  0 1 N N N 6.039  23.733 2.825  0.740  -4.729 -7.031  H30  HV1 72 
HV1 H32  H32  H  0 1 N N N 8.716  26.343 0.667  2.999  -2.309 -9.801  H32  HV1 73 
HV1 H22  H22  H  0 1 N N N 15.990 23.599 5.130  -4.377 0.441  -8.309  H22  HV1 74 
HV1 H151 1H15 H  0 0 N N N 15.319 23.667 8.527  -6.641 1.013  -5.118  H151 HV1 75 
HV1 H152 2H15 H  0 0 N N N 14.129 22.248 8.499  -7.392 1.216  -6.678  H152 HV1 76 
HV1 H17  H17  H  0 1 N N N 14.707 20.421 9.616  -7.687 -0.687 -8.201  H17  HV1 77 
HV1 H21  H21  H  0 1 N N N 17.809 22.834 7.748  -5.882 -1.145 -4.317  H21  HV1 78 
HV1 H18  H18  H  0 1 N N N 16.459 18.839 10.429 -8.032 -3.132 -8.324  H18  HV1 79 
HV1 H19  H19  H  0 1 N N N 18.822 19.257 9.901  -7.305 -4.588 -6.451  H19  HV1 80 
HV1 H20  H20  H  0 1 N N N 19.547 21.228 8.577  -6.231 -3.590 -4.450  H20  HV1 81 
HV1 H4   H4   H  0 1 N N N 16.599 21.600 5.240  -5.374 2.536  -4.526  H4   HV1 82 
HV1 H5   H5   H  0 1 N N N 15.295 18.941 5.563  -5.656 5.162  -5.755  H5   HV1 83 
HV1 H13  H13  H  0 1 N N N 17.602 18.857 6.463  -3.237 5.393  -5.558  H13  HV1 84 
HV1 H7   H7   H  0 1 N N N 14.139 20.439 2.924  -7.689 3.729  -3.721  H7   HV1 85 
HV1 H8   H8   H  0 1 N N N 14.179 19.513 0.529  -8.553 4.637  -1.578  H8   HV1 86 
HV1 H9   H9   H  0 1 N N N 15.890 17.747 -0.122 -7.287 6.371  -0.344  H9   HV1 87 
HV1 H10  H10  H  0 1 N N N 17.577 16.868 1.594  -5.130 7.227  -1.236  H10  HV1 88 
HV1 H121 1H12 H  0 0 N N N 17.376 16.869 4.906  -4.123 7.247  -4.246  H121 HV1 89 
HV1 H122 2H12 H  0 0 N N N 18.747 17.638 4.151  -3.097 6.431  -3.009  H122 HV1 90 
HV1 H14  H14  H  0 1 N N N 18.466 20.171 4.090  -2.085 4.245  -4.281  H14  HV1 91 
# 
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 
HV1 C4  C14  SING N N 1  
HV1 N1  N2   SING N N 2  
HV1 C4  C25  SING N N 3  
HV1 N1  C25  SING N N 4  
HV1 O50 C25  DOUB N N 5  
HV1 N2  C42  SING N N 6  
HV1 C36 O37  SING N N 7  
HV1 N3  C38  SING N N 8  
HV1 O37 C38  SING N N 9  
HV1 C38 O39  DOUB N N 10 
HV1 N3  C41  SING N N 11 
HV1 C42 C41  SING N N 12 
HV1 C41 C35  SING N N 13 
HV1 C35 C47  SING N N 14 
HV1 C35 C46  SING N N 15 
HV1 C35 C45  SING N N 16 
HV1 C42 O44  DOUB N N 17 
HV1 N1  C27  SING N N 18 
HV1 C27 C28  SING N N 19 
HV1 C28 C29  SING N N 20 
HV1 C29 C30  DOUB N N 21 
HV1 C30 C31  SING N N 22 
HV1 C31 BR   SING N N 23 
HV1 C31 C32  DOUB N N 24 
HV1 C28 C33  DOUB N N 25 
HV1 C32 C33  SING N N 26 
HV1 C14 C1   SING N N 27 
HV1 C1  O22  SING N N 28 
HV1 C1  C15  SING N N 29 
HV1 C15 C16  SING N N 30 
HV1 C16 C17  SING N N 31 
HV1 C17 C18  DOUB N N 32 
HV1 C18 C19  SING N N 33 
HV1 C19 C20  DOUB N N 34 
HV1 C16 C21  DOUB N N 35 
HV1 C20 C21  SING N N 36 
HV1 C1  C2   SING N N 37 
HV1 C2  O3   DOUB N N 38 
HV1 C2  N4   SING N N 39 
HV1 N4  C5   SING N N 40 
HV1 C5  C6   SING N N 41 
HV1 C6  C7   SING N N 42 
HV1 C7  C8   DOUB N N 43 
HV1 C8  C9   SING N N 44 
HV1 C9  C10  DOUB N N 45 
HV1 C6  C11  DOUB N N 46 
HV1 C10 C11  SING N N 47 
HV1 C11 C12  SING N N 48 
HV1 C5  C13  SING N N 49 
HV1 C12 C13  SING N N 50 
HV1 C13 O14  SING N N 51 
HV1 C4  H4C1 SING N N 52 
HV1 C4  H4C2 SING N N 53 
HV1 C14 H141 SING N N 54 
HV1 C14 H142 SING N N 55 
HV1 N2  H2   SING N N 56 
HV1 C27 H271 SING N N 57 
HV1 C27 H272 SING N N 58 
HV1 N3  H3   SING N N 59 
HV1 C41 H41  SING N N 60 
HV1 C36 H361 SING N N 61 
HV1 C36 H362 SING N N 62 
HV1 C36 H363 SING N N 63 
HV1 C47 H471 SING N N 64 
HV1 C47 H472 SING N N 65 
HV1 C47 H473 SING N N 66 
HV1 C46 H461 SING N N 67 
HV1 C46 H462 SING N N 68 
HV1 C46 H463 SING N N 69 
HV1 C45 H451 SING N N 70 
HV1 C45 H452 SING N N 71 
HV1 C45 H453 SING N N 72 
HV1 C29 H29  SING N N 73 
HV1 C33 H33  SING N N 74 
HV1 C30 H30  SING N N 75 
HV1 C32 H32  SING N N 76 
HV1 O22 H22  SING N N 77 
HV1 C15 H151 SING N N 78 
HV1 C15 H152 SING N N 79 
HV1 C17 H17  SING N N 80 
HV1 C21 H21  SING N N 81 
HV1 C18 H18  SING N N 82 
HV1 C19 H19  SING N N 83 
HV1 C20 H20  SING N N 84 
HV1 N4  H4   SING N N 85 
HV1 C5  H5   SING N N 86 
HV1 C13 H13  SING N N 87 
HV1 C7  H7   SING N N 88 
HV1 C8  H8   SING N N 89 
HV1 C9  H9   SING N N 90 
HV1 C10 H10  SING N N 91 
HV1 C12 H121 SING N N 92 
HV1 C12 H122 SING N N 93 
HV1 O14 H14  SING N N 94 
# 
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 
HV1 SMILES           ACDLabs              10.04 Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)C(=O)CCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 
HV1 InChI            InChI                1.02b 
;InChI=1/C36H43BrN4O7/c1-35(2,3)31(39-34(46)48-4)32(44)40-41(22-24-14-16-26(37)17-15-24)29(43)18-19-36(47,21-23-10-6-5-7-11-23)33(45)38-30-27-13-9-8-12-25(27)20-28(30)42/h5-17,28,30-31,42,47H,18-22H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)/t28-,30+,31-,36-/m1/s1/f/h38-40H
;
HV1 InChIKey         InChI                1.02b FPXYCCHKLAQWFU-ZHEHGMDXDB 
HV1 SMILES_CANONICAL CACTVS               3.341 COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C 
HV1 SMILES           CACTVS               3.341 COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)(C)C 
HV1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)[C@@H](C(=O)NN(Cc1ccc(cc1)Br)C(=O)CC[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC 
HV1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)C(=O)CCC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC 
# 
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 
HV1 "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-oxopentanoyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)" 
HV1 "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)pentanoyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate"  
# 
