data_HUD
# 
_chem_comp.id                                    HUD 
_chem_comp.name                                  "TERT-BUTYL [(1S)-1-{[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYCLOPROPYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL]CARBONYL}-2,2-DIMETHYLPROPYL]CARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H42 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                        506.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HUD 
_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                  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 
HUD C1   C1   C 0 1 N N N 192.018 -10.409 48.831 -2.387 -1.753 6.086  C1   HUD 1  
HUD O2   O2   O 0 1 N N N 192.624 -11.285 49.459 -2.658 -0.657 6.567  O2   HUD 2  
HUD O3   O3   O 0 1 N N N 190.689 -10.165 48.844 -3.071 -2.906 6.350  O3   HUD 3  
HUD C4   C4   C 0 1 N N N 189.698 -10.928 49.635 -4.173 -2.785 7.256  C4   HUD 4  
HUD C5   C5   C 0 1 N N N 188.338 -10.225 49.443 -5.182 -1.801 6.666  C5   HUD 5  
HUD C6   C6   C 0 1 N N N 189.522 -12.365 49.071 -4.798 -4.170 7.408  C6   HUD 6  
HUD C7   C7   C 0 1 N N N 190.067 -10.981 51.148 -3.645 -2.284 8.600  C7   HUD 7  
HUD N8   N8   N 0 1 N N N 192.623 -9.540  48.025 -1.368 -2.024 5.209  N8   HUD 8  
HUD C9   C9   C 0 1 N N S 194.074 -9.417  48.001 -0.443 -1.007 4.720  C9   HUD 9  
HUD C10  C10  C 0 1 N N N 194.673 -8.935  46.701 1.050  -1.308 5.032  C10  HUD 10 
HUD C11  C11  C 0 1 N N N 196.168 -8.954  46.910 1.342  -1.398 6.544  C11  HUD 11 
HUD C12  C12  C 0 1 N N N 194.343 -9.887  45.596 1.945  -0.205 4.426  C12  HUD 12 
HUD C13  C13  C 0 1 N N N 194.228 -7.497  46.296 1.450  -2.650 4.381  C13  HUD 13 
HUD C14  C14  C 0 1 N N N 194.581 -8.608  49.190 -0.707 -0.870 3.242  C14  HUD 14 
HUD O15  O15  O 0 1 N N N 194.411 -7.386  49.244 -0.481 -1.812 2.480  O15  HUD 15 
HUD N16  N16  N 0 1 N N N 195.172 -9.290  50.182 -1.206 0.359  2.832  N16  HUD 16 
HUD C17  C17  C 0 1 N N N 195.409 -10.735 50.267 -1.487 1.501  3.711  C17  HUD 17 
HUD C18  C18  C 0 1 N N S 195.693 -8.587  51.350 -1.618 0.607  1.446  C18  HUD 18 
HUD C19  C19  C 0 1 N N S 196.502 -9.608  52.099 -2.432 1.863  1.508  C19  HUD 19 
HUD C20  C20  C 0 1 N N S 196.320 -10.892 51.423 -2.341 2.412  2.890  C20  HUD 20 
HUD C21  C21  C 0 1 N N N 195.711 -10.703 52.785 -3.672 1.953  2.358  C21  HUD 21 
HUD C22  C22  C 0 1 N N N 196.347 -11.332 53.991 -4.295 0.706  2.888  C22  HUD 22 
HUD C23  C23  C 0 1 N N N 194.202 -10.763 52.868 -4.664 3.009  2.007  C23  HUD 23 
HUD C24  C24  C 0 1 N N N 196.730 -7.595  50.860 -0.354 0.797  0.668  C24  HUD 24 
HUD O25  O25  O 0 1 N N N 197.586 -7.945  50.046 0.629  1.276  1.221  O25  HUD 25 
HUD N26  N26  N 0 1 N N N 196.607 -6.349  51.302 -0.439 0.393  -0.650 N26  HUD 26 
HUD C27  C27  C 0 1 N N S 197.545 -5.291  50.925 0.664  0.489  -1.579 C27  HUD 27 
HUD C28  C28  C 0 1 N N N 196.821 -4.131  50.234 1.511  -0.786 -1.581 C28  HUD 28 
HUD C29  C29  C 0 1 N N N 196.040 -4.658  49.049 0.748  -1.988 -2.056 C29  HUD 29 
HUD C30  C30  C 0 1 N N N 196.669 -4.655  47.695 1.459  -3.297 -2.148 C30  HUD 30 
HUD C31  C31  C 0 1 N N N 195.529 -3.714  48.021 0.432  -3.069 -1.078 C31  HUD 31 
HUD O32  O32  O 0 1 N N N 198.739 -5.896  52.996 0.776  0.574  -4.009 O32  HUD 32 
HUD C33  C33  C 0 1 N N N 198.297 -4.773  52.170 0.152  0.794  -2.978 C33  HUD 33 
HUD O34  O34  O 0 1 N N N 199.318 -2.854  51.206 -2.032 0.965  -3.813 O34  HUD 34 
HUD N35  N35  N 0 1 N N N 200.677 -4.546  51.823 -1.211 2.710  -2.507 N35  HUD 35 
HUD C36  C36  C 0 1 N N N 199.485 -3.977  51.693 -1.166 1.495  -3.138 C36  HUD 36 
HUD H51  1H5  H 0 1 N N N 187.869 -10.058 50.424 -5.522 -2.137 5.679  H51  HUD 37 
HUD H52  2H5  H 0 1 N N N 188.493 -9.258  48.941 -6.057 -1.683 7.313  H52  HUD 38 
HUD H53  3H5  H 0 1 N N N 187.682 -10.858 48.827 -4.726 -0.816 6.517  H53  HUD 39 
HUD H61  1H6  H 0 1 N N N 189.480 -12.326 47.972 -4.064 -4.891 7.786  H61  HUD 40 
HUD H62  2H6  H 0 1 N N N 190.373 -12.988 49.384 -5.136 -4.554 6.438  H62  HUD 41 
HUD H63  3H6  H 0 1 N N N 188.588 -12.799 49.458 -5.653 -4.155 8.091  H63  HUD 42 
HUD H71  1H7  H 0 1 N N N 191.161 -10.993 51.259 -3.163 -1.306 8.490  H71  HUD 43 
HUD H72  2H7  H 0 1 N N N 189.657 -10.096 51.656 -4.448 -2.192 9.339  H72  HUD 44 
HUD H73  3H7  H 0 1 N N N 189.643 -11.891 51.597 -2.882 -2.963 8.996  H73  HUD 45 
HUD HN8  HN8  H 0 1 N N N 192.071 -8.961  47.425 -1.253 -2.973 4.887  HN8  HUD 46 
HUD H9   H9   H 0 1 N N N 194.436 -10.452 48.088 -0.721 -0.049 5.173  H9   HUD 47 
HUD H111 1H11 H 0 0 N N N 196.675 -8.959  45.934 1.106  -0.460 7.058  H111 HUD 48 
HUD H112 2H11 H 0 0 N N N 196.470 -8.060  47.476 0.770  -2.199 7.022  H112 HUD 49 
HUD H113 3H11 H 0 0 N N N 196.448 -9.857  47.473 2.403  -1.607 6.724  H113 HUD 50 
HUD H121 1H12 H 0 0 N N N 194.262 -9.335  44.648 1.760  0.768  4.894  H121 HUD 51 
HUD H122 2H12 H 0 0 N N N 195.138 -10.643 45.514 1.768  -0.101 3.350  H122 HUD 52 
HUD H123 3H12 H 0 0 N N N 193.386 -10.384 45.814 3.007  -0.436 4.566  H123 HUD 53 
HUD H131 1H13 H 0 0 N N N 194.123 -6.877  47.199 2.517  -2.856 4.524  H131 HUD 54 
HUD H132 2H13 H 0 0 N N N 194.984 -7.053  45.632 1.257  -2.638 3.303  H132 HUD 55 
HUD H133 3H13 H 0 0 N N N 193.262 -7.546  45.771 0.896  -3.490 4.813  H133 HUD 56 
HUD H171 1H17 H 0 0 N N N 194.469 -11.284 50.425 -0.533 1.969  3.973  H171 HUD 57 
HUD H172 2H17 H 0 0 N N N 195.838 -11.142 49.340 -1.991 1.163  4.621  H172 HUD 58 
HUD H18  H18  H 0 1 N N N 194.888 -8.115  51.932 -2.168 -0.249 1.046  H18  HUD 59 
HUD H19  H19  H 0 1 N N N 197.325 -8.968  52.452 -2.356 2.516  0.652  H19  HUD 60 
HUD H20  H20  H 0 1 N N N 196.959 -11.683 51.004 -2.174 3.466  3.049  H20  HUD 61 
HUD H221 1H22 H 0 0 N N N 197.420 -11.486 53.802 -4.204 0.663  3.977  H221 HUD 62 
HUD H222 2H22 H 0 0 N N N 196.219 -10.670 54.860 -5.357 0.667  2.629  H222 HUD 63 
HUD H223 3H22 H 0 0 N N N 195.868 -12.301 54.194 -3.805 -0.178 2.467  H223 HUD 64 
HUD H231 1H23 H 0 0 N N N 193.893 -10.778 53.923 -4.899 3.622  2.882  H231 HUD 65 
HUD H232 2H23 H 0 0 N N N 193.772 -9.880  52.372 -4.268 3.663  1.224  H232 HUD 66 
HUD H233 3H23 H 0 0 N N N 193.844 -11.675 52.369 -5.592 2.558  1.643  H233 HUD 67 
HUD HN26 HN26 H 0 0 N N N 195.848 -6.126  51.913 -1.319 0.010  -0.983 HN26 HUD 68 
HUD H27  H27  H 0 1 N N N 198.269 -5.718  50.216 1.262  1.350  -1.259 H27  HUD 69 
HUD H281 1H28 H 0 0 N N N 197.559 -3.392  49.888 1.875  -0.997 -0.568 H281 HUD 70 
HUD H282 2H28 H 0 0 N N N 196.131 -3.654  50.945 2.399  -0.653 -2.211 H282 HUD 71 
HUD H29  H29  H 0 1 N N N 195.577 -5.427  49.685 0.024  -1.726 -2.807 H29  HUD 72 
HUD H301 1H30 H 0 0 N N N 196.764 -5.446  46.936 2.500  -3.319 -1.851 H301 HUD 73 
HUD H302 2H30 H 0 0 N N N 197.688 -4.562  47.290 1.207  -3.980 -2.950 H302 HUD 74 
HUD H311 1H31 H 0 0 N N N 195.474 -2.615  48.012 -0.509 -3.598 -1.162 H311 HUD 75 
HUD H312 2H31 H 0 0 N N N 194.549 -3.472  47.583 0.783  -2.937 -0.061 H312 HUD 76 
HUD H351 1H35 H 0 0 N N N 200.630 -5.455  52.237 -2.059 3.263  -2.572 H351 HUD 77 
HUD H352 2H35 H 0 0 N N N 201.531 -4.111  51.538 -0.427 3.076  -1.977 H352 HUD 78 
# 
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 
HUD C1  N8   SING N N 1  
HUD C1  O3   SING N N 2  
HUD C1  O2   DOUB N N 3  
HUD O3  C4   SING N N 4  
HUD C4  C6   SING N N 5  
HUD C4  C5   SING N N 6  
HUD C4  C7   SING N N 7  
HUD C5  H51  SING N N 8  
HUD C5  H52  SING N N 9  
HUD C5  H53  SING N N 10 
HUD C6  H61  SING N N 11 
HUD C6  H62  SING N N 12 
HUD C6  H63  SING N N 13 
HUD C7  H71  SING N N 14 
HUD C7  H72  SING N N 15 
HUD C7  H73  SING N N 16 
HUD N8  C9   SING N N 17 
HUD N8  HN8  SING N N 18 
HUD C9  C10  SING N N 19 
HUD C9  C14  SING N N 20 
HUD C9  H9   SING N N 21 
HUD C10 C12  SING N N 22 
HUD C10 C13  SING N N 23 
HUD C10 C11  SING N N 24 
HUD C11 H111 SING N N 25 
HUD C11 H112 SING N N 26 
HUD C11 H113 SING N N 27 
HUD C12 H121 SING N N 28 
HUD C12 H122 SING N N 29 
HUD C12 H123 SING N N 30 
HUD C13 H131 SING N N 31 
HUD C13 H132 SING N N 32 
HUD C13 H133 SING N N 33 
HUD C14 O15  DOUB N N 34 
HUD C14 N16  SING N N 35 
HUD N16 C17  SING N N 36 
HUD N16 C18  SING N N 37 
HUD C17 C20  SING N N 38 
HUD C17 H171 SING N N 39 
HUD C17 H172 SING N N 40 
HUD C18 C24  SING N N 41 
HUD C18 C19  SING N N 42 
HUD C18 H18  SING N N 43 
HUD C19 C20  SING N N 44 
HUD C19 C21  SING N N 45 
HUD C19 H19  SING N N 46 
HUD C20 C21  SING N N 47 
HUD C20 H20  SING N N 48 
HUD C21 C23  SING N N 49 
HUD C21 C22  SING N N 50 
HUD C22 H221 SING N N 51 
HUD C22 H222 SING N N 52 
HUD C22 H223 SING N N 53 
HUD C23 H231 SING N N 54 
HUD C23 H232 SING N N 55 
HUD C23 H233 SING N N 56 
HUD C24 O25  DOUB N N 57 
HUD C24 N26  SING N N 58 
HUD N26 C27  SING N N 59 
HUD N26 HN26 SING N N 60 
HUD C27 C28  SING N N 61 
HUD C27 C33  SING N N 62 
HUD C27 H27  SING N N 63 
HUD C28 C29  SING N N 64 
HUD C28 H281 SING N N 65 
HUD C28 H282 SING N N 66 
HUD C29 C30  SING N N 67 
HUD C29 C31  SING N N 68 
HUD C29 H29  SING N N 69 
HUD C30 C31  SING N N 70 
HUD C30 H301 SING N N 71 
HUD C30 H302 SING N N 72 
HUD C31 H311 SING N N 73 
HUD C31 H312 SING N N 74 
HUD O32 C33  DOUB N N 75 
HUD C33 C36  SING N N 76 
HUD O34 C36  DOUB N N 77 
HUD N35 C36  SING N N 78 
HUD N35 H351 SING N N 79 
HUD N35 H352 SING N N 80 
# 
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 
HUD SMILES           ACDLabs              10.04 O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CC1)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C(C)(C)C 
HUD InChI            InChI                1.02b 
InChI=1/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-17,19H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,19+/m0/s1/f/h28-29H,27H2 
HUD InChIKey         InChI                1.02b YSAPFUUTPOKROX-JFFQEQDIDA 
HUD SMILES_CANONICAL CACTVS               3.341 CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C 
HUD SMILES           CACTVS               3.341 CC(C)(C)OC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CC3)C(=O)C(N)=O)C2(C)C)C(C)(C)C 
HUD 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)OC(C)(C)C)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)N)C 
HUD SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)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 
HUD "SYSTEMATIC NAME" ACDLabs              10.04 "tert-butyl [(1S)-1-{[(1R,2S,5S)-2-{[(1S)-3-amino-1-(cyclopropylmethyl)-2,3-dioxopropyl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate"   
HUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-amino-1-cyclopropyl-3,4-dioxo-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate" 
# 
