data_HU5
# 
_chem_comp.id                                    HU5 
_chem_comp.name                                  (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEXANE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H45 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-09 
_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                        519.677 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HU5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
HU5 C1   C1   C 0 1 N N N 191.592 -10.186 48.750 6.059  -1.918 -7.499  C1   HU5 1  
HU5 O2   O2   O 0 1 N N N 192.066 -11.166 49.335 6.696  -1.211 -6.720  O2   HU5 2  
HU5 N3   N3   N 0 1 N N N 190.299 -9.864  48.801 6.632  -2.694 -8.503  N3   HU5 3  
HU5 C4   C4   C 0 1 N N N 189.286 -10.510 49.662 8.057  -2.746 -8.734  C4   HU5 4  
HU5 C5   C5   C 0 1 N N N 187.999 -9.634  49.692 8.352  -3.746 -9.858  C5   HU5 5  
HU5 C6   C6   C 0 1 N N N 188.983 -11.862 49.055 8.550  -1.353 -9.137  C6   HU5 6  
HU5 C7   C7   C 0 1 N N N 189.721 -10.741 51.123 8.763  -3.195 -7.449  C7   HU5 7  
HU5 N8   N8   N 0 1 N N N 192.327 -9.395  47.978 4.681  -2.055 -7.501  N8   HU5 8  
HU5 C9   C9   C 0 1 N N S 193.779 -9.437  48.019 3.819  -1.355 -6.554  C9   HU5 9  
HU5 C10  C10  C 0 1 N N N 194.421 -8.843  46.756 2.390  -1.064 -7.095  C10  HU5 10 
HU5 C11  C11  C 0 1 N N N 195.939 -8.690  47.018 2.393  -0.166 -8.349  C11  HU5 11 
HU5 C12  C12  C 0 1 N N N 194.210 -9.870  45.656 1.546  -0.375 -6.002  C12  HU5 12 
HU5 C13  C13  C 0 1 N N N 193.826 -7.492  46.285 1.697  -2.396 -7.456  C13  HU5 13 
HU5 C14  C14  C 0 1 N N N 194.252 -8.591  49.184 3.801  -2.191 -5.299  C14  HU5 14 
HU5 O15  O15  O 0 1 N N N 193.921 -7.409  49.273 3.846  -3.420 -5.371  O15  HU5 15 
HU5 N16  N16  N 0 1 N N N 194.954 -9.207  50.140 3.732  -1.483 -4.107  N16  HU5 16 
HU5 C17  C17  C 0 1 N N N 195.261 -10.637 50.261 3.678  -0.021 -3.986  C17  HU5 17 
HU5 C18  C18  C 0 1 N N S 195.446 -8.447  51.288 3.821  -2.148 -2.803  C18  HU5 18 
HU5 C19  C19  C 0 1 N N S 195.975 -9.394  52.285 4.097  -1.044 -1.828  C19  HU5 19 
HU5 C20  C20  C 0 1 N N S 196.156 -10.618 51.441 3.998  0.254  -2.552  C20  HU5 20 
HU5 C21  C21  C 0 1 N N N 195.343 -10.676 52.719 5.315  -0.169 -1.959  C21  HU5 21 
HU5 C22  C22  C 0 1 N N N 195.963 -11.397 53.825 6.433  -0.590 -2.852  C22  HU5 22 
HU5 C23  C23  C 0 1 N N N 193.834 -10.707 52.681 5.771  0.550  -0.735  C23  HU5 23 
HU5 C24  C24  C 0 1 N N N 196.494 -7.471  50.786 2.485  -2.779 -2.570  C24  HU5 24 
HU5 O25  O25  O 0 1 N N N 197.372 -7.854  50.012 1.481  -2.259 -3.044  O25  HU5 25 
HU5 N26  N26  N 0 1 N N N 196.374 -6.207  51.190 2.531  -3.932 -1.811  N26  HU5 26 
HU5 C27  C27  C 0 1 N N S 197.309 -5.167  50.774 1.356  -4.700 -1.466  C27  HU5 27 
HU5 C28  C28  C 0 1 N N N 196.569 -4.086  49.991 1.450  -6.136 -1.986  C28  HU5 28 
HU5 C29  C29  C 0 1 N N N 195.977 -4.537  48.643 1.679  -6.157 -3.475  C29  HU5 29 
HU5 C30  C30  C 0 1 N N N 195.084 -3.484  47.939 0.558  -5.510 -4.313  C30  HU5 30 
HU5 C31  C31  C 0 1 N N N 196.913 -4.488  47.417 1.320  -7.490 -4.165  C31  HU5 31 
HU5 C32  C32  C 0 1 N N N 195.796 -3.825  46.608 0.768  -6.647 -5.334  C32  HU5 32 
HU5 O33  O33  O 0 1 N N N 198.609 -5.599  52.844 0.480  -5.518 0.652   O33  HU5 33 
HU5 C34  C34  C 0 1 N N N 198.054 -4.540  51.996 1.140  -4.688 0.039   C34  HU5 34 
HU5 O35  O35  O 0 1 N N N 199.013 -2.521  51.267 2.441  -3.792 1.773   O35  HU5 35 
HU5 N36  N36  N 0 1 N N N 200.391 -4.300  51.177 1.212  -2.326 0.444   N36  HU5 36 
HU5 C37  C37  C 0 1 N N N 199.223 -3.722  51.448 1.685  -3.546 0.847   C37  HU5 37 
HU5 HN3  HN3  H 0 1 N N N 189.988 -9.123  48.206 6.031  -3.283 -9.070  HN3  HU5 38 
HU5 H51  1H5  H 0 1 N N N 187.720 -9.427  50.736 7.854  -3.453 -10.790 H51  HU5 39 
HU5 H52  2H5  H 0 1 N N N 188.189 -8.685  49.169 9.427  -3.816 -10.058 H52  HU5 40 
HU5 H53  3H5  H 0 1 N N N 187.179 -10.171 49.193 7.991  -4.749 -9.599  H53  HU5 41 
HU5 H61  1H6  H 0 1 N N N 188.909 -11.765 47.962 8.340  -0.617 -8.353  H61  HU5 42 
HU5 H62  2H6  H 0 1 N N N 189.790 -12.566 49.307 8.051  -1.005 -10.049 H62  HU5 43 
HU5 H63  3H6  H 0 1 N N N 188.029 -12.238 49.455 9.630  -1.350 -9.322  H63  HU5 44 
HU5 H71  1H7  H 0 1 N N N 190.818 -10.796 51.175 8.412  -4.183 -7.130  H71  HU5 45 
HU5 H72  2H7  H 0 1 N N N 189.366 -9.908  51.747 9.848  -3.251 -7.589  H72  HU5 46 
HU5 H73  3H7  H 0 1 N N N 189.289 -11.684 51.489 8.565  -2.499 -6.625  H73  HU5 47 
HU5 HN8  HN8  H 0 1 N N N 191.873 -8.758  47.356 4.256  -2.663 -8.184  HN8  HU5 48 
HU5 H9   H9   H 0 1 N N N 194.071 -10.494 48.108 4.303  -0.409 -6.288  H9   HU5 49 
HU5 H111 1H11 H 0 0 N N N 196.475 -8.654  46.058 2.847  0.810  -8.146  H111 HU5 50 
HU5 H112 2H11 H 0 0 N N N 196.123 -7.760  47.576 2.939  -0.627 -9.178  H112 HU5 51 
HU5 H113 3H11 H 0 0 N N N 196.298 -9.548  47.606 1.371  0.020  -8.699  H113 HU5 52 
HU5 H121 1H12 H 0 0 N N N 194.159 -9.360  44.683 1.946  0.612  -5.745  H121 HU5 53 
HU5 H122 2H12 H 0 0 N N N 195.049 -10.582 45.653 1.519  -0.976 -5.086  H122 HU5 54 
HU5 H123 3H12 H 0 0 N N N 193.270 -10.411 45.836 0.511  -0.230 -6.334  H123 HU5 55 
HU5 H131 1H13 H 0 0 N N N 193.685 -6.831  47.152 0.662  -2.229 -7.775  H131 HU5 56 
HU5 H132 2H13 H 0 0 N N N 194.515 -7.018  45.570 1.673  -3.074 -6.595  H132 HU5 57 
HU5 H133 3H13 H 0 0 N N N 192.856 -7.669  45.798 2.211  -2.911 -8.276  H133 HU5 58 
HU5 H171 1H17 H 0 0 N N N 194.362 -11.251 50.421 2.665  0.303  -4.242  H171 HU5 59 
HU5 H172 2H17 H 0 0 N N N 195.703 -11.087 49.360 4.395  0.442  -4.670  H172 HU5 60 
HU5 H18  H18  H 0 1 N N N 194.650 -7.867  51.778 4.593  -2.923 -2.814  H18  HU5 61 
HU5 H19  H19  H 0 1 N N N 196.444 -8.662  52.959 3.658  -1.161 -0.848  H19  HU5 62 
HU5 H20  H20  H 0 1 N N N 197.025 -11.146 51.021 3.467  1.085  -2.113  H20  HU5 63 
HU5 H221 1H22 H 0 0 N N N 196.119 -12.447 53.537 6.519  0.089  -3.706  H221 HU5 64 
HU5 H222 2H22 H 0 0 N N N 196.932 -10.935 54.066 7.383  -0.581 -2.309  H222 HU5 65 
HU5 H223 3H22 H 0 0 N N N 195.306 -11.352 54.706 6.262  -1.601 -3.231  H223 HU5 66 
HU5 H231 1H23 H 0 0 N N N 193.441 -10.715 53.708 5.876  1.621  -0.935  H231 HU5 67 
HU5 H232 2H23 H 0 0 N N N 193.462 -9.817  52.153 5.051  0.420  0.078   H232 HU5 68 
HU5 H233 3H23 H 0 0 N N N 193.499 -11.613 52.154 6.740  0.166  -0.403  H233 HU5 69 
HU5 HN26 HN26 H 0 0 N N N 195.619 -5.963  51.798 3.435  -4.256 -1.479  HN26 HU5 70 
HU5 H27  H27  H 0 1 N N N 198.068 -5.631  50.126 0.504  -4.180 -1.919  H27  HU5 71 
HU5 H281 1H28 H 0 0 N N N 197.285 -3.277  49.785 0.525  -6.681 -1.762  H281 HU5 72 
HU5 H282 2H28 H 0 0 N N N 195.715 -3.784  50.616 2.263  -6.673 -1.481  H282 HU5 73 
HU5 H29  H29  H 0 1 N N N 195.580 -5.499  49.000 2.682  -5.789 -3.720  H29  HU5 74 
HU5 H301 1H30 H 0 0 N N N 195.157 -2.446  48.295 0.762  -4.502 -4.684  H301 HU5 75 
HU5 H302 2H30 H 0 0 N N N 193.988 -3.528  48.021 -0.420 -5.521 -3.819  H302 HU5 76 
HU5 H311 1H31 H 0 0 N N N 197.291 -5.451  47.043 0.562  -8.070 -3.628  H311 HU5 77 
HU5 H312 2H31 H 0 0 N N N 197.903 -4.015  47.491 2.164  -8.140 -4.412  H312 HU5 78 
HU5 H321 1H32 H 0 0 N N N 196.079 -2.982  45.961 -0.136 -7.032 -5.812  H321 HU5 79 
HU5 H322 2H32 H 0 0 N N N 195.272 -4.375  45.813 1.513  -6.417 -6.104  H322 HU5 80 
HU5 H361 1H36 H 0 0 N N N 201.066 -3.657  50.816 1.516  -1.495 0.941   H361 HU5 81 
HU5 H362 2H36 H 0 0 N N N 200.574 -5.273  51.319 0.567  -2.223 -0.333  H362 HU5 82 
# 
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 
HU5 C1  N8   SING N N 1  
HU5 C1  N3   SING N N 2  
HU5 C1  O2   DOUB N N 3  
HU5 N3  C4   SING N N 4  
HU5 N3  HN3  SING N N 5  
HU5 C4  C6   SING N N 6  
HU5 C4  C5   SING N N 7  
HU5 C4  C7   SING N N 8  
HU5 C5  H51  SING N N 9  
HU5 C5  H52  SING N N 10 
HU5 C5  H53  SING N N 11 
HU5 C6  H61  SING N N 12 
HU5 C6  H62  SING N N 13 
HU5 C6  H63  SING N N 14 
HU5 C7  H71  SING N N 15 
HU5 C7  H72  SING N N 16 
HU5 C7  H73  SING N N 17 
HU5 N8  C9   SING N N 18 
HU5 N8  HN8  SING N N 19 
HU5 C9  C10  SING N N 20 
HU5 C9  C14  SING N N 21 
HU5 C9  H9   SING N N 22 
HU5 C10 C12  SING N N 23 
HU5 C10 C13  SING N N 24 
HU5 C10 C11  SING N N 25 
HU5 C11 H111 SING N N 26 
HU5 C11 H112 SING N N 27 
HU5 C11 H113 SING N N 28 
HU5 C12 H121 SING N N 29 
HU5 C12 H122 SING N N 30 
HU5 C12 H123 SING N N 31 
HU5 C13 H131 SING N N 32 
HU5 C13 H132 SING N N 33 
HU5 C13 H133 SING N N 34 
HU5 C14 O15  DOUB N N 35 
HU5 C14 N16  SING N N 36 
HU5 N16 C17  SING N N 37 
HU5 N16 C18  SING N N 38 
HU5 C17 C20  SING N N 39 
HU5 C17 H171 SING N N 40 
HU5 C17 H172 SING N N 41 
HU5 C18 C24  SING N N 42 
HU5 C18 C19  SING N N 43 
HU5 C18 H18  SING N N 44 
HU5 C19 C20  SING N N 45 
HU5 C19 C21  SING N N 46 
HU5 C19 H19  SING N N 47 
HU5 C20 C21  SING N N 48 
HU5 C20 H20  SING N N 49 
HU5 C21 C23  SING N N 50 
HU5 C21 C22  SING N N 51 
HU5 C22 H221 SING N N 52 
HU5 C22 H222 SING N N 53 
HU5 C22 H223 SING N N 54 
HU5 C23 H231 SING N N 55 
HU5 C23 H232 SING N N 56 
HU5 C23 H233 SING N N 57 
HU5 C24 O25  DOUB N N 58 
HU5 C24 N26  SING N N 59 
HU5 N26 C27  SING N N 60 
HU5 N26 HN26 SING N N 61 
HU5 C27 C28  SING N N 62 
HU5 C27 C34  SING N N 63 
HU5 C27 H27  SING N N 64 
HU5 C28 C29  SING N N 65 
HU5 C28 H281 SING N N 66 
HU5 C28 H282 SING N N 67 
HU5 C29 C31  SING N N 68 
HU5 C29 C30  SING N N 69 
HU5 C29 H29  SING N N 70 
HU5 C30 C32  SING N N 71 
HU5 C30 H301 SING N N 72 
HU5 C30 H302 SING N N 73 
HU5 C31 C32  SING N N 74 
HU5 C31 H311 SING N N 75 
HU5 C31 H312 SING N N 76 
HU5 C32 H321 SING N N 77 
HU5 C32 H322 SING N N 78 
HU5 O33 C34  DOUB N N 79 
HU5 C34 C37  SING N N 80 
HU5 O35 C37  DOUB N N 81 
HU5 N36 C37  SING N N 82 
HU5 N36 H361 SING N N 83 
HU5 N36 H362 SING N N 84 
# 
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 
HU5 SMILES           ACDLabs              10.04 O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C)(C)C)C(C)(C)C 
HU5 InChI            InChI                1.02b 
InChI=1/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,20+/m0/s1/f/h29-31H,28H2 
HU5 InChIKey         InChI                1.02b LHHCSNFAOIFYRV-PNHYISGTDG 
HU5 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C 
HU5 SMILES           CACTVS               3.341 CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C 
HU5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)N)C 
HU5 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)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 
HU5 "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2S,5S)-N-[(1S)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide             
HU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S,5S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxo-butan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide 
# 
