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)ACETI C 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 "Ketoamide Inhibitor CVS4819, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-09 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _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 Corina _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 -5.560 0.531 0.593 C1 HU2 1 HU2 C2 C2 C 0 1 N N S 193.267 -9.304 47.697 -6.807 0.386 -0.241 C2 HU2 2 HU2 C3 C3 C 0 1 N N N 191.781 -9.674 47.563 -7.993 0.058 0.668 C3 HU2 3 HU2 C4 C4 C 0 1 N N N 191.247 -10.547 48.616 -9.216 -0.197 -0.174 C4 HU2 4 HU2 C5 C5 C 0 1 N N N 189.948 -10.285 49.012 -9.884 -1.316 -0.037 C5 HU2 5 HU2 C6 C6 C 0 1 N N N 189.275 -11.003 50.076 -11.107 -1.571 -0.880 C6 HU2 6 HU2 C7 C7 C 0 1 N N N 188.091 -10.169 50.585 -10.945 -2.897 -1.626 C7 HU2 7 HU2 C8 C8 C 0 1 N N N 186.820 -10.408 49.768 -10.900 -4.048 -0.618 C8 HU2 8 HU2 C9 C9 C 0 1 N N N 187.847 -10.488 52.044 -12.128 -3.097 -2.575 C9 HU2 9 HU2 C10 C10 C 0 1 N N N 193.691 -8.387 46.529 -7.080 1.697 -0.982 C10 HU2 10 HU2 C11 C11 C 0 1 N N N 195.127 -7.884 46.721 -7.122 2.851 0.021 C11 HU2 11 HU2 C12 C12 C 0 1 N N N 193.535 -9.106 45.198 -5.967 1.947 -2.002 C12 HU2 12 HU2 O13 O13 O 0 1 N N N 193.064 -7.429 49.195 -5.648 0.756 1.781 O13 HU2 13 HU2 N14 N14 N 0 1 N N N 194.337 -9.166 49.858 -4.347 0.406 0.019 N14 HU2 14 HU2 C15 C15 C 0 1 N N S 194.694 -8.551 51.124 -3.139 0.420 0.847 C15 HU2 15 HU2 C16 C16 C 0 1 N N N 195.329 -9.581 52.061 -2.870 -0.988 1.380 C16 HU2 16 HU2 C17 C17 C 0 1 N N N 194.445 -10.767 52.447 -4.002 -1.403 2.322 C17 HU2 17 HU2 C18 C18 C 0 1 N N N 195.172 -11.626 53.455 -3.799 -2.855 2.757 C18 HU2 18 HU2 C19 C19 C 0 1 N N N 193.126 -10.278 53.027 -3.998 -0.496 3.554 C19 HU2 19 HU2 C20 C20 C 0 1 N N N 195.663 -7.409 50.845 -1.967 0.877 0.018 C20 HU2 20 HU2 O21 O21 O 0 1 N N N 196.780 -7.626 50.364 -2.124 1.162 -1.150 O21 HU2 21 HU2 N22 N22 N 0 1 N N N 195.216 -6.186 51.102 -0.742 0.967 0.575 N22 HU2 22 HU2 C23 C23 C 0 1 N N S 196.049 -5.014 50.871 0.398 1.411 -0.231 C23 HU2 23 HU2 C24 C24 C 0 1 N N N 195.347 -4.018 49.937 0.450 2.940 -0.242 C24 HU2 24 HU2 C25 C25 C 0 1 N N N 195.469 -4.351 48.452 -0.787 3.487 -0.956 C25 HU2 25 HU2 C26 C26 C 0 1 N N N 194.120 -4.246 47.805 -0.735 5.017 -0.967 C26 HU2 26 HU2 O27 O27 O 0 1 N N N 197.431 -5.769 52.800 1.675 0.420 1.483 O27 HU2 27 HU2 C28 C28 C 0 1 N N N 196.934 -4.625 52.074 1.673 0.869 0.362 C28 HU2 28 HU2 O29 O29 O 0 1 N N N 198.055 -2.824 51.001 2.930 1.337 -1.563 O29 HU2 29 HU2 N30 N30 N 0 1 N N N 199.338 -4.585 51.570 4.073 0.402 0.094 N30 HU2 30 HU2 C31 C31 C 0 1 N N N 200.624 -3.918 51.457 5.310 0.419 -0.690 C31 HU2 31 HU2 C32 C32 C 0 1 N N N 200.979 -3.787 49.993 6.430 -0.175 0.125 C32 HU2 32 HU2 O33 O33 O 0 1 N N N 200.137 -3.966 49.111 6.215 -0.573 1.250 O33 HU2 33 HU2 C34 C34 C 0 1 N N N 198.174 -3.948 51.497 2.932 0.887 -0.436 C34 HU2 34 HU2 N35 N35 N 0 1 N N N 202.236 -3.438 49.745 7.669 -0.263 -0.396 N35 HU2 35 HU2 C36 C36 C 0 1 N N S 202.767 -3.282 48.400 8.758 -0.840 0.396 C36 HU2 36 HU2 C37 C37 C 0 1 Y N N 202.541 -1.931 47.716 9.816 -1.387 -0.527 C37 HU2 37 HU2 C38 C38 C 0 1 Y N N 202.341 -1.881 46.342 10.439 -2.585 -0.231 C38 HU2 38 HU2 C39 C39 C 0 1 Y N N 202.559 -0.758 48.454 10.160 -0.694 -1.672 C39 HU2 39 HU2 C40 C40 C 0 1 Y N N 202.161 -0.635 45.738 11.410 -3.087 -1.078 C40 HU2 40 HU2 C41 C41 C 0 1 Y N N 202.383 0.481 47.872 11.130 -1.195 -2.519 C41 HU2 41 HU2 C42 C42 C 0 1 Y N N 202.184 0.541 46.500 11.757 -2.391 -2.220 C42 HU2 42 HU2 C43 C43 C 0 1 N N N 204.265 -3.575 48.446 9.360 0.226 1.275 C43 HU2 43 HU2 O44 O44 O 0 1 N N N 204.984 -3.042 49.301 10.380 -0.076 2.093 O44 HU2 44 HU2 O45 O45 O 0 1 N N N 204.778 -4.362 47.648 8.924 1.352 1.242 O45 HU2 45 HU2 H2 H2 H 0 1 N N N 193.872 -10.222 47.673 -6.669 -0.418 -0.964 H2 HU2 46 HU2 H31 H31 H 0 1 N N N 191.198 -8.741 47.569 -7.765 -0.831 1.256 H31 HU2 47 HU2 H32 H32 H 0 1 N N N 191.645 -10.185 46.598 -8.181 0.898 1.337 H32 HU2 48 HU2 H41A H41A H 0 0 N N N 191.831 -11.343 49.053 -9.542 0.542 -0.891 H41A HU2 49 HU2 H51 H51 H 0 1 N N N 189.406 -9.503 48.501 -9.558 -2.055 0.679 H51 HU2 50 HU2 H61 H61 H 0 1 N N N 188.907 -11.966 49.693 -11.987 -1.621 -0.238 H61 HU2 51 HU2 H62 H62 H 0 1 N N N 189.980 -11.181 50.901 -11.228 -0.762 -1.600 H62 HU2 52 HU2 H7 H7 H 0 1 N N N 188.359 -9.105 50.501 -10.018 -2.881 -2.199 H7 HU2 53 HU2 H81 H81 H 0 1 N N N 186.003 -9.790 50.170 -10.785 -4.992 -1.149 H81 HU2 54 HU2 H82 H82 H 0 1 N N N 187.003 -10.136 48.718 -10.057 -3.906 0.058 H82 HU2 55 HU2 H83 H83 H 0 1 N N N 186.540 -11.470 49.828 -11.827 -4.064 -0.044 H83 HU2 56 HU2 H91 H91 H 0 1 N N N 186.999 -9.892 52.413 -12.160 -2.277 -3.293 H91 HU2 57 HU2 H92 H92 H 0 1 N N N 187.618 -11.558 52.152 -12.013 -4.041 -3.106 H92 HU2 58 HU2 H93 H93 H 0 1 N N N 188.747 -10.245 52.628 -13.055 -3.113 -2.002 H93 HU2 59 HU2 H10 H10 H 0 1 N N N 193.023 -7.513 46.527 -8.038 1.629 -1.498 H10 HU2 60 HU2 H111 H111 H 0 0 N N N 195.404 -7.234 45.878 -6.139 2.974 0.475 H111 HU2 61 HU2 H112 H112 H 0 0 N N N 195.193 -7.314 47.660 -7.402 3.770 -0.494 H112 HU2 62 HU2 H113 H113 H 0 0 N N N 195.813 -8.742 46.764 -7.856 2.632 0.797 H113 HU2 63 HU2 H121 H121 H 0 0 N N N 193.842 -8.437 44.381 -5.926 1.117 -2.707 H121 HU2 64 HU2 H122 H122 H 0 0 N N N 194.167 -10.006 45.191 -6.171 2.872 -2.542 H122 HU2 65 HU2 H123 H123 H 0 0 N N N 192.483 -9.396 45.059 -5.012 2.032 -1.484 H123 HU2 66 HU2 HN14 HN14 H 0 0 N N N 194.695 -10.073 49.635 -4.274 0.307 -0.944 HN14 HU2 67 HU2 H15 H15 H 0 1 N N N 193.794 -8.143 51.606 -3.281 1.104 1.684 H15 HU2 68 HU2 H161 H161 H 0 0 N N N 196.228 -9.978 51.566 -2.817 -1.688 0.546 H161 HU2 69 HU2 H162 H162 H 0 0 N N N 195.619 -9.061 52.986 -1.925 -0.997 1.923 H162 HU2 70 HU2 H17 H17 H 0 1 N N N 194.239 -11.365 51.547 -4.957 -1.309 1.805 H17 HU2 71 HU2 H181 H181 H 0 0 N N N 194.538 -12.480 53.735 -2.843 -2.950 3.273 H181 HU2 72 HU2 H182 H182 H 0 0 N N N 196.110 -11.994 53.014 -4.605 -3.151 3.428 H182 HU2 73 HU2 H183 H183 H 0 0 N N N 195.398 -11.029 54.351 -3.802 -3.501 1.878 H183 HU2 74 HU2 H191 H191 H 0 0 N N N 192.502 -11.142 53.299 -4.143 0.539 3.245 H191 HU2 75 HU2 H192 H192 H 0 0 N N N 193.322 -9.671 53.923 -4.805 -0.791 4.225 H192 HU2 76 HU2 H193 H193 H 0 0 N N N 192.600 -9.668 52.278 -3.043 -0.590 4.071 H193 HU2 77 HU2 HN22 HN22 H 0 0 N N N 194.290 -6.067 51.461 -0.616 0.739 1.509 HN22 HU2 78 HU2 H23 H23 H 0 1 N N N 196.808 -5.426 50.190 0.286 1.044 -1.251 H23 HU2 79 HU2 H241 H241 H 0 0 N N N 194.279 -3.996 50.198 0.472 3.310 0.783 H241 HU2 80 HU2 H242 H242 H 0 0 N N N 195.785 -3.023 50.103 1.347 3.269 -0.767 H242 HU2 81 HU2 H251 H251 H 0 0 N N N 196.162 -3.643 47.973 -0.809 3.117 -1.981 H251 HU2 82 HU2 H252 H252 H 0 0 N N N 195.853 -5.375 48.336 -1.685 3.159 -0.432 H252 HU2 83 HU2 H261 H261 H 0 0 N N N 194.206 -4.486 46.735 -1.617 5.407 -1.476 H261 HU2 84 HU2 H262 H262 H 0 0 N N N 193.427 -4.954 48.284 -0.713 5.387 0.058 H262 HU2 85 HU2 H263 H263 H 0 0 N N N 193.736 -3.222 47.921 0.162 5.345 -1.492 H263 HU2 86 HU2 HN30 HN30 H 0 0 N N N 199.328 -5.575 51.710 4.074 0.041 0.994 HN30 HU2 87 HU2 H311 H311 H 0 0 N N N 200.563 -2.919 51.913 5.172 -0.167 -1.599 H311 HU2 88 HU2 H312 H312 H 0 0 N N N 201.394 -4.511 51.972 5.558 1.447 -0.955 H312 HU2 89 HU2 HN35 HN35 H 0 0 N N N 202.847 -3.275 50.520 7.841 0.055 -1.296 HN35 HU2 90 HU2 H36 H36 H 0 1 N N N 202.306 -4.049 47.761 8.367 -1.646 1.018 H36 HU2 91 HU2 H38 H38 H 0 1 N N N 202.325 -2.787 45.754 10.168 -3.129 0.662 H38 HU2 92 HU2 H39 H39 H 0 1 N N N 202.716 -0.815 49.521 9.669 0.240 -1.906 H39 HU2 93 HU2 H40 H40 H 0 1 N N N 202.002 -0.577 44.671 11.898 -4.022 -0.846 H40 HU2 94 HU2 H41 H41 H 0 1 N N N 202.400 1.381 48.469 11.399 -0.654 -3.414 H41 HU2 95 HU2 H42 H42 H 0 1 N N N 202.046 1.497 46.018 12.516 -2.782 -2.882 H42 HU2 96 HU2 HO44 HO44 H 0 0 N N N 205.878 -3.346 49.198 10.733 0.641 2.638 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 12.01 "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 1.03 "InChI=1S/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" HU2 InChIKey InChI 1.03 KWTWSYDWITXSOY-IMAVGDMBSA-N HU2 SMILES_CANONICAL CACTVS 3.370 "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 3.370 "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" 1.7.6 "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" 1.7.6 "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 12.01 "(2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(propan-2-yl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid" HU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[2-[[(3S)-3-[[(2S)-4-methyl-2-[[(E,2S)-7-methyl-2-propan-2-yl-oct-4-enoyl]amino]pentanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HU2 "Create component" 2007-01-09 RCSB HU2 "Modify descriptor" 2011-06-04 RCSB HU2 "Modify synonyms" 2012-12-20 RCSB HU2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HU2 _pdbx_chem_comp_synonyms.name "Ketoamide Inhibitor CVS4819, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##