data_HU1
# 
_chem_comp.id                                    HU1 
_chem_comp.name                                  "TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H46 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-08 
_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                        546.699 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HU1 
_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 
HU1 C1   C1   C 0 1 N N N 192.040 -10.383 49.175 2.375  -2.157  -4.425 C1   HU1 1  
HU1 O2   O2   O 0 1 N N N 192.610 -11.334 49.722 3.440  -1.936  -4.993 O2   HU1 2  
HU1 O3   O3   O 0 1 N N N 190.701 -10.149 49.146 1.155  -1.735  -4.873 O3   HU1 3  
HU1 C4   C4   C 0 1 N N N 189.659 -10.859 49.896 1.163  -0.986  -6.094 C4   HU1 4  
HU1 C5   C5   C 0 1 N N N 188.867 -11.661 48.860 1.758  -1.860  -7.197 C5   HU1 5  
HU1 C6   C6   C 0 1 N N N 188.684 -9.830  50.506 -0.284 -0.621  -6.419 C6   HU1 6  
HU1 C7   C7   C 0 1 N N N 190.154 -11.781 51.049 2.001  0.274   -5.886 C7   HU1 7  
HU1 N8   N8   N 0 1 N N N 192.697 -9.453  48.490 2.230  -2.865  -3.243 N8   HU1 8  
HU1 C9   C9   C 0 1 N N S 194.149 -9.443  48.371 3.318  -3.444  -2.514 C9   HU1 9  
HU1 C10  C10  C 0 1 N N N 194.580 -8.786  47.061 3.366  -2.965  -1.064 C10  HU1 10 
HU1 C11  C11  C 0 1 N N N 196.105 -8.753  46.942 3.584  -1.447  -1.003 C11  HU1 11 
HU1 C12  C12  C 0 1 N N N 193.977 -9.521  45.864 4.461  -3.706  -0.285 C12  HU1 12 
HU1 C13  C13  C 0 1 N N N 196.584 -8.211  45.604 3.690  -0.950  0.437  C13  HU1 13 
HU1 C14  C14  C 0 1 N N N 194.435 -8.971  44.529 4.565  -3.205  1.154  C14  HU1 14 
HU1 C15  C15  C 0 1 N N N 195.954 -8.990  44.441 4.773  -1.695  1.212  C15  HU1 15 
HU1 C16  C16  C 0 1 N N N 194.689 -8.618  49.532 3.063  -4.929  -2.576 C16  HU1 16 
HU1 O17  O17  O 0 1 N N N 194.411 -7.416  49.628 2.062  -5.411  -2.042 O17  HU1 17 
HU1 N18  N18  N 0 1 N N N 195.412 -9.260  50.462 4.016  -5.674  -3.258 N18  HU1 18 
HU1 C19  C19  C 0 1 N N N 195.763 -10.689 50.496 5.218  -5.133  -3.904 C19  HU1 19 
HU1 C20  C20  C 0 1 N N S 195.969 -8.547  51.616 3.851  -7.111  -3.501 C20  HU1 20 
HU1 C21  C21  C 0 1 N N S 196.440 -9.573  52.586 4.854  -7.437  -4.564 C21  HU1 21 
HU1 C22  C22  C 0 1 N N S 196.484 -10.842 51.811 5.695  -6.230  -4.800 C22  HU1 22 
HU1 C23  C23  C 0 1 N N N 195.643 -10.758 53.088 4.822  -6.758  -5.907 C23  HU1 23 
HU1 C24  C24  C 0 1 N N N 196.163 -11.434 54.316 3.606  -6.001  -6.322 C24  HU1 24 
HU1 C25  C25  C 0 1 N N N 194.151 -10.713 52.969 5.504  -7.451  -7.037 C25  HU1 25 
HU1 C26  C26  C 0 1 N N N 197.019 -7.534  51.172 4.168  -7.787  -2.204 C26  HU1 26 
HU1 O27  O27  O 0 1 N N N 198.003 -7.888  50.508 4.980  -7.278  -1.440 O27  HU1 27 
HU1 N28  N28  N 0 1 N N N 196.813 -6.278  51.551 3.480  -8.968  -2.002 N28  HU1 28 
HU1 C29  C29  C 0 1 N N S 197.728 -5.211  51.170 3.638  -9.782  -0.818 C29  HU1 29 
HU1 C30  C30  C 0 1 N N N 196.961 -4.140  50.382 2.312  -9.954  -0.074 C30  HU1 30 
HU1 C31  C31  C 0 1 N N N 196.333 -4.674  49.067 1.713  -8.617  0.278  C31  HU1 31 
HU1 C32  C32  C 0 1 N N N 195.355 -3.761  48.323 2.577  -7.744  1.212  C32  HU1 32 
HU1 C33  C33  C 0 1 N N N 197.236 -4.654  47.832 0.665  -8.656  1.409  C33  HU1 33 
HU1 C34  C34  C 0 1 N N N 196.030 -4.167  47.007 1.265  -7.324  1.906  C34  HU1 34 
HU1 O35  O35  O 0 1 N N N 199.014 -5.702  53.204 4.135  -12.142 -0.490 O35  HU1 35 
HU1 C36  C36  C 0 1 N N N 198.472 -4.614  52.395 4.227  -11.136 -1.182 C36  HU1 36 
HU1 O37  O37  O 0 1 N N N 199.491 -2.745  51.307 4.737  -12.081 -3.267 O37  HU1 37 
HU1 N38  N38  N 0 1 N N N 200.906 -4.332  52.008 6.146  -10.424 -2.432 N38  HU1 38 
HU1 C39  C39  C 0 1 N N N 199.688 -3.823  51.858 5.061  -11.260 -2.425 C39  HU1 39 
HU1 H51  1H5  H 0 1 N N N 188.677 -11.033 47.977 1.185  -2.788  -7.311 H51  HU1 40 
HU1 H52  2H5  H 0 1 N N N 189.446 -12.547 48.562 1.773  -1.340  -8.160 H52  HU1 41 
HU1 H53  3H5  H 0 1 N N N 187.909 -11.978 49.297 2.783  -2.159  -6.949 H53  HU1 42 
HU1 H61  1H6  H 0 1 N N N 188.452 -10.114 51.543 -0.730 -0.034  -5.608 H61  HU1 43 
HU1 H62  2H6  H 0 1 N N N 189.149 -8.833  50.494 -0.900 -1.522  -6.523 H62  HU1 44 
HU1 H63  3H6  H 0 1 N N N 187.756 -9.810  49.915 -0.356 -0.043  -7.346 H63  HU1 45 
HU1 H71  1H7  H 0 1 N N N 190.271 -12.808 50.673 3.032  0.019   -5.616 H71  HU1 46 
HU1 H72  2H7  H 0 1 N N N 191.122 -11.415 51.421 2.024  0.897   -6.787 H72  HU1 47 
HU1 H73  3H7  H 0 1 N N N 189.419 -11.771 51.867 1.604  0.874   -5.059 H73  HU1 48 
HU1 HN8  HN8  H 0 1 N N N 192.174 -8.731  48.038 1.287  -2.982  -2.868 HN8  HU1 49 
HU1 H9   H9   H 0 1 N N N 194.533 -10.474 48.386 4.245  -3.231  -3.043 H9   HU1 50 
HU1 H10  H10  H 0 1 N N N 194.207 -7.751  47.065 2.396  -3.196  -0.606 H10  HU1 51 
HU1 H111 1H11 H 0 0 N N N 196.483 -9.780  47.055 2.757  -0.931  -1.505 H111 HU1 52 
HU1 H112 2H11 H 0 0 N N N 196.484 -8.082  47.726 4.501  -1.181  -1.546 H112 HU1 53 
HU1 H121 1H12 H 0 0 N N N 192.883 -9.425  45.918 5.429  -3.572  -0.785 H121 HU1 54 
HU1 H122 2H12 H 0 0 N N N 194.312 -10.567 45.919 4.252  -4.782  -0.281 H122 HU1 55 
HU1 H131 1H13 H 0 0 N N N 197.678 -8.308  45.549 2.725  -1.082  0.941  H131 HU1 56 
HU1 H132 2H13 H 0 0 N N N 196.285 -7.155  45.524 3.907  0.124   0.442  H132 HU1 57 
HU1 H141 1H14 H 0 0 N N N 194.080 -7.935  44.424 5.395  -3.711  1.661  H141 HU1 58 
HU1 H142 2H14 H 0 0 N N N 194.022 -9.597  43.724 3.650  -3.469  1.699  H142 HU1 59 
HU1 H151 1H15 H 0 0 N N N 196.301 -10.033 44.481 5.757  -1.446  0.794  H151 HU1 60 
HU1 H152 2H15 H 0 0 N N N 196.256 -8.515  43.496 4.776  -1.362  2.255  H152 HU1 61 
HU1 H191 1H19 H 0 0 N N N 194.867 -11.326 50.450 5.949  -4.904  -3.123 H191 HU1 62 
HU1 H192 2H19 H 0 0 N N N 196.375 -10.998 49.636 4.973  -4.220  -4.455 H192 HU1 63 
HU1 H20  H20  H 0 1 N N N 195.216 -7.931  52.130 2.821  -7.340  -3.788 H20  HU1 64 
HU1 H21  H21  H 0 1 N N N 197.035 -8.881  53.201 5.305  -8.416  -4.500 H21  HU1 65 
HU1 H22  H22  H 0 1 N N N 197.239 -11.563 51.466 6.766  -6.320  -4.888 H22  HU1 66 
HU1 H241 1H24 H 0 0 N N N 196.291 -12.508 54.118 3.824  -4.931  -6.389 H241 HU1 67 
HU1 H242 2H24 H 0 0 N N N 197.133 -10.995 54.593 3.256  -6.343  -7.301 H242 HU1 68 
HU1 H243 3H24 H 0 0 N N N 195.448 -11.296 55.141 2.799  -6.144  -5.598 H243 HU1 69 
HU1 H251 1H25 H 0 0 N N N 193.703 -10.702 53.973 6.216  -6.780  -7.526 H251 HU1 70 
HU1 H252 2H25 H 0 0 N N N 193.854 -9.804  52.425 6.049  -8.329  -6.677 H252 HU1 71 
HU1 H253 3H25 H 0 0 N N N 193.800 -11.600 52.421 4.774  -7.781  -7.783 H253 HU1 72 
HU1 HN28 HN28 H 0 0 N N N 196.013 -6.060  52.110 2.833  -9.279  -2.720 HN28 HU1 73 
HU1 H29  H29  H 0 1 N N N 198.510 -5.633  50.522 4.372  -9.269  -0.186 H29  HU1 74 
HU1 H301 1H30 H 0 0 N N N 197.664 -3.334  50.124 2.467  -10.526 0.849  H301 HU1 75 
HU1 H302 2H30 H 0 0 N N N 196.136 -3.792  51.021 1.602  -10.526 -0.684 H302 HU1 76 
HU1 H31  H31  H 0 1 N N N 195.981 -5.618  49.508 1.371  -8.094  -0.623 H31  HU1 77 
HU1 H321 1H32 H 0 0 N N N 195.370 -2.693  48.584 3.133  -6.937  0.729  H321 HU1 78 
HU1 H322 2H32 H 0 0 N N N 194.269 -3.871  48.457 3.258  -8.323  1.845  H322 HU1 79 
HU1 H331 1H33 H 0 0 N N N 197.698 -5.606  47.532 0.797  -9.496  2.099  H331 HU1 80 
HU1 H332 2H33 H 0 0 N N N 198.183 -4.095  47.833 -0.380 -8.611  1.092  H332 HU1 81 
HU1 H341 1H34 H 0 0 N N N 196.212 -3.373  46.268 1.318  -7.201  2.991  H341 HU1 82 
HU1 H342 2H34 H 0 0 N N N 195.525 -4.832  46.291 0.797  -6.436  1.466  H342 HU1 83 
HU1 H381 1H38 H 0 0 N N N 200.901 -5.216  52.476 6.775  -10.447 -3.228 H381 HU1 84 
HU1 H382 2H38 H 0 0 N N N 201.738 -3.880  51.687 6.342  -9.782  -1.671 H382 HU1 85 
# 
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 
HU1 C1  N8   SING N N 1  
HU1 C1  O3   SING N N 2  
HU1 C1  O2   DOUB N N 3  
HU1 O3  C4   SING N N 4  
HU1 C4  C5   SING N N 5  
HU1 C4  C6   SING N N 6  
HU1 C4  C7   SING N N 7  
HU1 C5  H51  SING N N 8  
HU1 C5  H52  SING N N 9  
HU1 C5  H53  SING N N 10 
HU1 C6  H61  SING N N 11 
HU1 C6  H62  SING N N 12 
HU1 C6  H63  SING N N 13 
HU1 C7  H71  SING N N 14 
HU1 C7  H72  SING N N 15 
HU1 C7  H73  SING N N 16 
HU1 N8  C9   SING N N 17 
HU1 N8  HN8  SING N N 18 
HU1 C9  C10  SING N N 19 
HU1 C9  C16  SING N N 20 
HU1 C9  H9   SING N N 21 
HU1 C10 C12  SING N N 22 
HU1 C10 C11  SING N N 23 
HU1 C10 H10  SING N N 24 
HU1 C11 C13  SING N N 25 
HU1 C11 H111 SING N N 26 
HU1 C11 H112 SING N N 27 
HU1 C12 C14  SING N N 28 
HU1 C12 H121 SING N N 29 
HU1 C12 H122 SING N N 30 
HU1 C13 C15  SING N N 31 
HU1 C13 H131 SING N N 32 
HU1 C13 H132 SING N N 33 
HU1 C14 C15  SING N N 34 
HU1 C14 H141 SING N N 35 
HU1 C14 H142 SING N N 36 
HU1 C15 H151 SING N N 37 
HU1 C15 H152 SING N N 38 
HU1 C16 O17  DOUB N N 39 
HU1 C16 N18  SING N N 40 
HU1 N18 C19  SING N N 41 
HU1 N18 C20  SING N N 42 
HU1 C19 C22  SING N N 43 
HU1 C19 H191 SING N N 44 
HU1 C19 H192 SING N N 45 
HU1 C20 C26  SING N N 46 
HU1 C20 C21  SING N N 47 
HU1 C20 H20  SING N N 48 
HU1 C21 C22  SING N N 49 
HU1 C21 C23  SING N N 50 
HU1 C21 H21  SING N N 51 
HU1 C22 C23  SING N N 52 
HU1 C22 H22  SING N N 53 
HU1 C23 C25  SING N N 54 
HU1 C23 C24  SING N N 55 
HU1 C24 H241 SING N N 56 
HU1 C24 H242 SING N N 57 
HU1 C24 H243 SING N N 58 
HU1 C25 H251 SING N N 59 
HU1 C25 H252 SING N N 60 
HU1 C25 H253 SING N N 61 
HU1 C26 O27  DOUB N N 62 
HU1 C26 N28  SING N N 63 
HU1 N28 C29  SING N N 64 
HU1 N28 HN28 SING N N 65 
HU1 C29 C30  SING N N 66 
HU1 C29 C36  SING N N 67 
HU1 C29 H29  SING N N 68 
HU1 C30 C31  SING N N 69 
HU1 C30 H301 SING N N 70 
HU1 C30 H302 SING N N 71 
HU1 C31 C33  SING N N 72 
HU1 C31 C32  SING N N 73 
HU1 C31 H31  SING N N 74 
HU1 C32 C34  SING N N 75 
HU1 C32 H321 SING N N 76 
HU1 C32 H322 SING N N 77 
HU1 C33 C34  SING N N 78 
HU1 C33 H331 SING N N 79 
HU1 C33 H332 SING N N 80 
HU1 C34 H341 SING N N 81 
HU1 C34 H342 SING N N 82 
HU1 O35 C36  DOUB N N 83 
HU1 C36 C39  SING N N 84 
HU1 O37 C39  DOUB N N 85 
HU1 N38 C39  SING N N 86 
HU1 N38 H381 SING N N 87 
HU1 N38 H382 SING N N 88 
# 
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 
HU1 SMILES           ACDLabs              10.04 O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C4CCCCC4 
HU1 InChI            InChI                1.02b 
InChI=1/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19-,20-,21-,22-/m0/s1/f/h31-32H,30H2 
HU1 InChIKey         InChI                1.02b LFKITAOQQDIAJF-ZBQGOKJKDX 
HU1 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O)C3(C)C 
HU1 SMILES           CACTVS               3.341 CC(C)(C)OC(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](CC4CCC4)C(=O)C(N)=O)C3(C)C 
HU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCC4)C(=O)C(=O)N)C 
HU1 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2C1C(N(C2)C(=O)C(C3CCCCC3)NC(=O)OC(C)(C)C)C(=O)NC(CC4CCC4)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 
HU1 "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl {(1S)-2-[(1R,2S,5S)-2-{[(1S)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate"   
HU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclobutyl-3,4-dioxo-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxo-ethyl]carbamate" 
# 
