data_HU2
# 
_chem_comp.id                                    HU2 
_chem_comp.name                                  "(2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H52 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-09 
_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                        628.799 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HU2 
_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 
HU2 C1   C1   C 0 1 N N N 193.546 -8.548  48.992 -10.338 9.620  5.250 C1   HU2 1  
HU2 C2   C2   C 0 1 N N S 193.267 -9.304  47.697 -9.929  11.032 5.689 C2   HU2 2  
HU2 C3   C3   C 0 1 N N N 191.781 -9.674  47.563 -11.165 11.956 5.594 C3   HU2 3  
HU2 C4   C4   C 0 1 N N N 191.247 -10.547 48.616 -10.859 13.393 5.907 C4   HU2 4  
HU2 C5   C5   C 0 1 N N N 189.948 -10.285 49.012 -11.140 14.411 5.079 C5   HU2 5  
HU2 C6   C6   C 0 1 N N N 189.275 -11.003 50.076 -10.846 15.851 5.395 C6   HU2 6  
HU2 C7   C7   C 0 1 N N N 188.091 -10.169 50.585 -9.859  16.543 4.434 C7   HU2 7  
HU2 C8   C8   C 0 1 N N N 186.820 -10.408 49.768 -8.503  15.836 4.390 C8   HU2 8  
HU2 C9   C9   C 0 1 N N N 187.847 -10.488 52.044 -10.427 16.695 3.022 C9   HU2 9  
HU2 C10  C10  C 0 1 N N N 193.691 -8.387  46.529 -9.250  11.038 7.089 C10  HU2 10 
HU2 C11  C11  C 0 1 N N N 195.127 -7.884  46.721 -10.201 10.578 8.199 C11  HU2 11 
HU2 C12  C12  C 0 1 N N N 193.535 -9.106  45.198 -7.953  10.225 7.155 C12  HU2 12 
HU2 O13  O13  O 0 1 N N N 193.064 -7.429  49.195 -10.683 8.755  6.054 O13  HU2 13 
HU2 N14  N14  N 0 1 N N N 194.337 -9.166  49.858 -10.289 9.447  3.876 N14  HU2 14 
HU2 C15  C15  C 0 1 N N S 194.694 -8.551  51.124 -10.644 8.208  3.223 C15  HU2 15 
HU2 C16  C16  C 0 1 N N N 195.329 -9.581  52.061 -11.154 8.430  1.793 C16  HU2 16 
HU2 C17  C17  C 0 1 N N N 194.445 -10.767 52.447 -11.580 7.147  1.052 C17  HU2 17 
HU2 C18  C18  C 0 1 N N N 195.172 -11.626 53.455 -12.677 6.432  1.846 C18  HU2 18 
HU2 C19  C19  C 0 1 N N N 193.126 -10.278 53.027 -10.409 6.192  0.818 C19  HU2 19 
HU2 C20  C20  C 0 1 N N N 195.663 -7.409  50.845 -9.393  7.334  3.206 C20  HU2 20 
HU2 O21  O21  O 0 1 N N N 196.780 -7.626  50.364 -8.377  7.633  2.583 O21  HU2 21 
HU2 N22  N22  N 0 1 N N N 195.216 -6.186  51.102 -9.532  6.212  4.011 N22  HU2 22 
HU2 C23  C23  C 0 1 N N S 196.049 -5.014  50.871 -8.476  5.245  4.211 C23  HU2 23 
HU2 C24  C24  C 0 1 N N N 195.347 -4.018  49.937 -7.608  5.603  5.422 C24  HU2 24 
HU2 C25  C25  C 0 1 N N N 195.469 -4.351  48.452 -8.401  5.601  6.732 C25  HU2 25 
HU2 C26  C26  C 0 1 N N N 194.120 -4.246  47.805 -7.525  5.997  7.911 C26  HU2 26 
HU2 O27  O27  O 0 1 N N N 197.431 -5.769  52.800 -8.366  2.833  4.490 O27  HU2 27 
HU2 C28  C28  C 0 1 N N N 196.934 -4.625  52.074 -9.045  3.846  4.374 C28  HU2 28 
HU2 O29  O29  O 0 1 N N N 198.055 -2.824  51.001 -11.096 3.715  5.488 O29  HU2 29 
HU2 N30  N30  N 0 1 N N N 199.338 -4.585  51.570 -11.062 3.413  3.160 N30  HU2 30 
HU2 C31  C31  C 0 1 N N N 200.624 -3.918  51.457 -12.466 3.164  2.936 C31  HU2 31 
HU2 C32  C32  C 0 1 N N N 200.979 -3.787  49.993 -12.742 1.686  3.041 C32  HU2 32 
HU2 O33  O33  O 0 1 N N N 200.137 -3.966  49.111 -11.873 0.852  3.283 O33  HU2 33 
HU2 C34  C34  C 0 1 N N N 198.174 -3.948  51.497 -10.535 3.659  4.406 C34  HU2 34 
HU2 N35  N35  N 0 1 N N N 202.236 -3.438  49.745 -14.084 1.405  2.829 N35  HU2 35 
HU2 C36  C36  C 0 1 N N S 202.767 -3.282  48.400 -14.630 0.068  2.868 C36  HU2 36 
HU2 C37  C37  C 0 1 Y N N 202.541 -1.931  47.716 -15.056 -0.334 4.268 C37  HU2 37 
HU2 C38  C38  C 0 1 Y N N 202.341 -1.881  46.342 -15.528 0.637  5.131 C38  HU2 38 
HU2 C39  C39  C 0 1 Y N N 202.559 -0.758  48.454 -14.960 -1.660 4.644 C39  HU2 39 
HU2 C40  C40  C 0 1 Y N N 202.161 -0.635  45.738 -15.919 0.268  6.418 C40  HU2 40 
HU2 C41  C41  C 0 1 Y N N 202.383 0.481   47.872 -15.351 -2.030 5.931 C41  HU2 41 
HU2 C42  C42  C 0 1 Y N N 202.184 0.541   46.500 -15.830 -1.065 6.818 C42  HU2 42 
HU2 C43  C43  C 0 1 N N N 204.265 -3.575  48.446 -15.798 -0.015 1.900 C43  HU2 43 
HU2 O44  O44  O 0 1 N N N 204.984 -3.042  49.301 -16.041 1.177  1.289 O44  HU2 44 
HU2 O45  O45  O 0 1 N N N 204.778 -4.362  47.648 -16.452 -1.020 1.653 O45  HU2 45 
HU2 H2   H2   H 0 1 N N N 193.833 -10.247 47.691 -9.194  11.407 4.962 H2   HU2 46 
HU2 H31  1H3  H 0 1 N N N 191.204 -8.738  47.586 -11.642 11.864 4.611 H31  HU2 47 
HU2 H32  2H3  H 0 1 N N N 191.692 -10.240 46.624 -11.918 11.614 6.318 H32  HU2 48 
HU2 H41A 1H4  H 0 0 N N N 191.273 -11.578 48.234 -10.389 13.597 6.866 H41A HU2 49 
HU2 H51  1H5  H 0 1 N N N 189.955 -9.234  49.337 -11.624 14.203 4.129 H51  HU2 50 
HU2 H61  1H6  H 0 1 N N N 188.908 -11.967 49.693 -11.797 16.399 5.386 H61  HU2 51 
HU2 H62  2H6  H 0 1 N N N 189.980 -11.182 50.901 -10.458 15.941 6.418 H62  HU2 52 
HU2 H7   H7   H 0 1 N N N 188.349 -9.106  50.470 -9.689  17.554 4.827 H7   HU2 53 
HU2 H81  1H8  H 0 1 N N N 185.954 -10.465 50.444 -7.784  16.422 3.807 H81  HU2 54 
HU2 H82  2H8  H 0 1 N N N 186.678 -9.578  49.060 -8.093  15.714 5.398 H82  HU2 55 
HU2 H83  3H8  H 0 1 N N N 186.914 -11.353 49.212 -8.575  14.847 3.928 H83  HU2 56 
HU2 H91  1H9  H 0 1 N N N 187.788 -11.578 52.177 -9.755  17.300 2.402 H91  HU2 57 
HU2 H92  2H9  H 0 1 N N N 188.674 -10.090 52.650 -11.400 17.196 3.045 H92  HU2 58 
HU2 H93  3H9  H 0 1 N N N 186.901 -10.028 52.366 -10.551 15.727 2.525 H93  HU2 59 
HU2 H10  H10  H 0 1 N N N 193.027 -7.510  46.521 -8.990  12.077 7.326 H10  HU2 60 
HU2 H111 1H11 H 0 0 N N N 195.608 -7.764  45.739 -9.750  10.747 9.183 H111 HU2 61 
HU2 H112 2H11 H 0 0 N N N 195.109 -6.915  47.242 -10.431 9.511  8.124 H112 HU2 62 
HU2 H113 3H11 H 0 0 N N N 195.693 -8.612  47.320 -11.141 11.139 8.167 H113 HU2 63 
HU2 H121 1H12 H 0 0 N N N 193.497 -8.367  44.384 -7.212  10.588 6.438 H121 HU2 64 
HU2 H122 2H12 H 0 0 N N N 194.391 -9.779  45.043 -8.130  9.163  6.959 H122 HU2 65 
HU2 H123 3H12 H 0 0 N N N 192.604 -9.692  45.205 -7.503  10.305 8.151 H123 HU2 66 
HU2 HN14 HN14 H 0 0 N N N 194.695 -10.073 49.635 -10.016 10.225 3.283 HN14 HU2 67 
HU2 H15  H15  H 0 1 N N N 193.792 -8.162  51.620 -11.403 7.724  3.846 H15  HU2 68 
HU2 H161 1H16 H 0 0 N N N 196.217 -9.985  51.552 -10.368 8.929  1.210 H161 HU2 69 
HU2 H162 2H16 H 0 0 N N N 195.541 -9.046  52.998 -12.000 9.130  1.814 H162 HU2 70 
HU2 H17  H17  H 0 1 N N N 194.228 -11.364 51.549 -12.002 7.418  0.076 H17  HU2 71 
HU2 H181 1H18 H 0 0 N N N 195.349 -12.624 53.027 -13.022 5.538  1.315 H181 HU2 72 
HU2 H182 2H18 H 0 0 N N N 196.136 -11.159 53.707 -13.543 7.087  1.990 H182 HU2 73 
HU2 H183 3H18 H 0 0 N N N 194.561 -11.720 54.365 -12.317 6.123  2.833 H183 HU2 74 
HU2 H191 1H19 H 0 0 N N N 193.225 -10.160 54.116 -9.908  5.940  1.759 H191 HU2 75 
HU2 H192 2H19 H 0 0 N N N 192.864 -9.310  52.576 -10.754 5.259  0.359 H192 HU2 76 
HU2 H193 3H19 H 0 0 N N N 192.335 -11.011 52.808 -9.667  6.629  0.143 H193 HU2 77 
HU2 HN22 HN22 H 0 0 N N N 194.290 -6.067  51.461 -10.410 6.054  4.496 HN22 HU2 78 
HU2 H23  H23  H 0 1 N N N 196.927 -5.199  50.235 -7.877  5.243  3.294 H23  HU2 79 
HU2 H241 1H24 H 0 0 N N N 195.799 -3.028  50.099 -6.782  4.886  5.507 H241 HU2 80 
HU2 H242 2H24 H 0 0 N N N 194.275 -4.055  50.183 -7.149  6.589  5.274 H242 HU2 81 
HU2 H251 1H25 H 0 0 N N N 195.853 -5.375  48.336 -9.244  6.297  6.667 H251 HU2 82 
HU2 H252 2H25 H 0 0 N N N 196.162 -3.644  47.973 -8.816  4.602  6.914 H252 HU2 83 
HU2 H261 1H26 H 0 0 N N N 193.341 -4.220  48.582 -8.110  5.991  8.836 H261 HU2 84 
HU2 H262 2H26 H 0 0 N N N 194.071 -3.324  47.207 -6.690  5.300  8.032 H262 HU2 85 
HU2 H263 3H26 H 0 0 N N N 193.958 -5.116  47.152 -7.116  7.004  7.774 H263 HU2 86 
HU2 HN30 HN30 H 0 0 N N N 199.328 -5.575  51.710 -10.434 3.405  2.361 HN30 HU2 87 
HU2 H311 1H31 H 0 0 N N N 201.395 -4.509  51.974 -12.741 3.520  1.938 H311 HU2 88 
HU2 H312 2H31 H 0 0 N N N 200.569 -2.921  51.918 -13.051 3.705  3.687 H312 HU2 89 
HU2 HN35 HN35 H 0 0 N N N 202.847 -3.275  50.520 -14.715 2.178  2.637 HN35 HU2 90 
HU2 H36  H36  H 0 1 N N N 202.197 -3.992  47.782 -13.862 -0.632 2.514 H36  HU2 91 
HU2 H38  H38  H 0 1 N N N 202.325 -2.787  45.754 -15.600 1.678  4.828 H38  HU2 92 
HU2 H39  H39  H 0 1 N N N 202.716 -0.815  49.521 -14.588 -2.418 3.960 H39  HU2 93 
HU2 H40  H40  H 0 1 N N N 202.002 -0.577  44.671 -16.292 1.018  7.109 H40  HU2 94 
HU2 H41  H41  H 0 1 N N N 202.400 1.381   48.469 -15.283 -3.068 6.243 H41  HU2 95 
HU2 H42  H42  H 0 1 N N N 202.046 1.497   46.018 -16.135 -1.353 7.820 H42  HU2 96 
HU2 HO44 HO44 H 0 0 N N N 205.878 -3.346  49.198 -16.776 1.169  0.641 HO44 HU2 97 
# 
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 
HU2 C1  C2   SING N N 1  
HU2 C1  O13  DOUB N N 2  
HU2 C1  N14  SING N N 3  
HU2 C2  C10  SING N N 4  
HU2 C2  C3   SING N N 5  
HU2 C2  H2   SING N N 6  
HU2 C3  C4   SING N N 7  
HU2 C3  H31  SING N N 8  
HU2 C3  H32  SING N N 9  
HU2 C4  C5   DOUB N E 10 
HU2 C4  H41A SING N N 11 
HU2 C5  C6   SING N N 12 
HU2 C5  H51  SING N N 13 
HU2 C6  C7   SING N N 14 
HU2 C6  H61  SING N N 15 
HU2 C6  H62  SING N N 16 
HU2 C7  C8   SING N N 17 
HU2 C7  C9   SING N N 18 
HU2 C7  H7   SING N N 19 
HU2 C8  H81  SING N N 20 
HU2 C8  H82  SING N N 21 
HU2 C8  H83  SING N N 22 
HU2 C9  H91  SING N N 23 
HU2 C9  H92  SING N N 24 
HU2 C9  H93  SING N N 25 
HU2 C10 C12  SING N N 26 
HU2 C10 C11  SING N N 27 
HU2 C10 H10  SING N N 28 
HU2 C11 H111 SING N N 29 
HU2 C11 H112 SING N N 30 
HU2 C11 H113 SING N N 31 
HU2 C12 H121 SING N N 32 
HU2 C12 H122 SING N N 33 
HU2 C12 H123 SING N N 34 
HU2 N14 C15  SING N N 35 
HU2 N14 HN14 SING N N 36 
HU2 C15 C20  SING N N 37 
HU2 C15 C16  SING N N 38 
HU2 C15 H15  SING N N 39 
HU2 C16 C17  SING N N 40 
HU2 C16 H161 SING N N 41 
HU2 C16 H162 SING N N 42 
HU2 C17 C19  SING N N 43 
HU2 C17 C18  SING N N 44 
HU2 C17 H17  SING N N 45 
HU2 C18 H181 SING N N 46 
HU2 C18 H182 SING N N 47 
HU2 C18 H183 SING N N 48 
HU2 C19 H191 SING N N 49 
HU2 C19 H192 SING N N 50 
HU2 C19 H193 SING N N 51 
HU2 C20 O21  DOUB N N 52 
HU2 C20 N22  SING N N 53 
HU2 N22 C23  SING N N 54 
HU2 N22 HN22 SING N N 55 
HU2 C23 C24  SING N N 56 
HU2 C23 C28  SING N N 57 
HU2 C23 H23  SING N N 58 
HU2 C24 C25  SING N N 59 
HU2 C24 H241 SING N N 60 
HU2 C24 H242 SING N N 61 
HU2 C25 C26  SING N N 62 
HU2 C25 H251 SING N N 63 
HU2 C25 H252 SING N N 64 
HU2 C26 H261 SING N N 65 
HU2 C26 H262 SING N N 66 
HU2 C26 H263 SING N N 67 
HU2 O27 C28  DOUB N N 68 
HU2 C28 C34  SING N N 69 
HU2 O29 C34  DOUB N N 70 
HU2 N30 C31  SING N N 71 
HU2 N30 C34  SING N N 72 
HU2 N30 HN30 SING N N 73 
HU2 C31 C32  SING N N 74 
HU2 C31 H311 SING N N 75 
HU2 C31 H312 SING N N 76 
HU2 C32 O33  DOUB N N 77 
HU2 C32 N35  SING N N 78 
HU2 N35 C36  SING N N 79 
HU2 N35 HN35 SING N N 80 
HU2 C36 C37  SING N N 81 
HU2 C36 C43  SING N N 82 
HU2 C36 H36  SING N N 83 
HU2 C37 C38  SING Y N 84 
HU2 C37 C39  DOUB Y N 85 
HU2 C38 C40  DOUB Y N 86 
HU2 C38 H38  SING N N 87 
HU2 C39 C41  SING Y N 88 
HU2 C39 H39  SING N N 89 
HU2 C40 C42  SING Y N 90 
HU2 C40 H40  SING N N 91 
HU2 C41 C42  DOUB Y N 92 
HU2 C41 H41  SING N N 93 
HU2 C42 H42  SING N N 94 
HU2 C43 O45  DOUB N N 95 
HU2 C43 O44  SING N N 96 
HU2 O44 HO44 SING N N 97 
# 
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 
HU2 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)C)C(C/C=C/CC(C)C)C(C)C 
HU2 InChI            InChI                1.02b 
;InChI=1/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25-,26-,27-,29-/m0/s1/f/h35-38,44H
;
HU2 InChIKey         InChI                1.02b KWTWSYDWITXSOY-GDBVXXPHDL 
HU2 SMILES_CANONICAL CACTVS               3.341 CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 
HU2 SMILES           CACTVS               3.341 CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC=CCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c1ccccc1 
HU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C 
HU2 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC=CCC(C)C)C(C)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 
HU2 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(1-methylethyl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid"                              
HU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-[[(3S)-3-[[(2S)-4-methyl-2-[[(E,2S)-7-methyl-2-propan-2-yl-oct-4-enoyl]amino]pentanoyl]amino]-2-oxo-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid" 
# 
