data_HU4 # _chem_comp.id HU4 _chem_comp.name "TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H46 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Ketoamide Inhibitor SCH571696, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-09 _chem_comp.pdbx_modified_date 2021-03-13 _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 562.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HU4 _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 HU4 C1 C1 C 0 1 N N N 192.725 -10.649 49.113 4.738 0.250 0.610 C1 HU4 1 HU4 O2 O2 O 0 1 N N N 193.358 -11.491 49.756 5.097 -0.130 -0.487 O2 HU4 2 HU4 O3 O3 O 0 1 N N N 191.381 -10.569 48.973 5.642 0.727 1.487 O3 HU4 3 HU4 C4 C4 C 0 1 N N N 190.407 -11.201 49.819 7.028 0.752 1.056 C4 HU4 4 HU4 C5 C5 C 0 1 N N N 190.691 -11.206 51.355 7.900 1.321 2.176 C5 HU4 5 HU4 C6 C6 C 0 1 N N N 189.040 -10.433 49.549 7.485 -0.671 0.726 C6 HU4 6 HU4 C7 C7 C 0 1 N N N 190.332 -12.677 49.403 7.159 1.631 -0.189 C7 HU4 7 HU4 N8 N8 N 0 1 N N N 193.319 -9.709 48.396 3.434 0.200 0.948 N8 HU4 8 HU4 C9 C9 C 0 1 N N S 194.762 -9.540 48.379 2.450 -0.319 -0.006 C9 HU4 9 HU4 C10 C10 C 0 1 N N N 195.175 -8.749 47.139 2.387 -1.844 0.105 C10 HU4 10 HU4 C11 C11 C 0 1 N N N 196.672 -8.466 47.109 1.373 -2.387 -0.904 C11 HU4 11 HU4 C12 C12 C 0 1 N N N 194.738 -9.445 45.848 3.767 -2.434 -0.191 C12 HU4 12 HU4 C13 C13 C 0 1 N N N 197.068 -7.660 45.865 1.310 -3.912 -0.793 C13 HU4 13 HU4 C14 C14 C 0 1 N N N 195.097 -8.645 44.605 3.704 -3.959 -0.079 C14 HU4 14 HU4 C15 C15 C 0 1 N N N 196.599 -8.341 44.573 2.690 -4.502 -1.088 C15 HU4 15 HU4 C16 C16 C 0 1 N N N 195.118 -8.711 49.616 1.095 0.264 0.303 C16 HU4 16 HU4 O17 O17 O 0 1 N N N 194.650 -7.576 49.771 0.787 0.507 1.451 O17 HU4 17 HU4 N18 N18 N 0 1 N N N 195.891 -9.289 50.546 0.226 0.514 -0.696 N18 HU4 18 HU4 C19 C19 C 0 1 N N N 196.496 -10.625 50.470 0.398 0.192 -2.130 C19 HU4 19 HU4 C20 C20 C 0 1 N N S 196.288 -8.581 51.764 -1.095 1.160 -0.583 C20 HU4 20 HU4 C21 C21 C 0 1 N N R 196.704 -9.688 52.666 -1.399 1.814 -1.942 C21 HU4 21 HU4 C22 C22 C 0 1 N N R 197.286 -10.708 51.790 -0.198 1.424 -2.853 C22 HU4 22 HU4 O23 O23 O 0 1 N N N 196.724 -11.703 52.676 0.394 2.662 -2.413 O23 HU4 23 HU4 C24 C24 C 0 1 N N N 195.844 -10.735 53.310 -0.879 3.257 -2.056 C24 HU4 24 HU4 C25 C25 C 0 1 N N N 195.874 -10.861 54.770 -1.522 4.057 -3.191 C25 HU4 25 HU4 C26 C26 C 0 1 N N N 194.381 -10.698 52.980 -0.862 4.014 -0.726 C26 HU4 26 HU4 C27 C27 C 0 1 N N N 197.390 -7.580 51.440 -2.145 0.127 -0.264 C27 HU4 27 HU4 O28 O28 O 0 1 N N N 198.476 -7.959 50.995 -1.922 -1.047 -0.468 O28 HU4 28 HU4 N29 N29 N 0 1 N N N 197.114 -6.300 51.669 -3.333 0.509 0.247 N29 HU4 29 HU4 C30 C30 C 0 1 N N S 198.089 -5.256 51.372 -4.354 -0.495 0.556 C30 HU4 30 HU4 C31 C31 C 0 1 N N N 197.418 -4.146 50.545 -5.288 0.045 1.640 C31 HU4 31 HU4 C32 C32 C 0 1 N N N 196.712 -4.686 49.261 -4.503 0.238 2.940 C32 HU4 32 HU4 C33 C33 C 0 1 N N N 197.584 -5.033 48.055 -5.379 0.664 4.130 C33 HU4 33 HU4 C34 C34 C 0 1 N N N 195.890 -3.737 48.394 -3.823 1.613 3.049 C34 HU4 34 HU4 C35 C35 C 0 1 N N N 196.520 -4.400 47.165 -4.235 1.611 4.531 C35 HU4 35 HU4 O36 O36 O 0 1 N N N 199.191 -5.793 53.462 -5.085 -0.065 -1.642 O36 HU4 36 HU4 C37 C37 C 0 1 N N N 198.837 -4.708 52.619 -5.150 -0.802 -0.686 C37 HU4 37 HU4 O38 O38 O 0 1 N N N 200.123 -2.908 51.786 -6.082 -2.753 0.224 O38 HU4 38 HU4 N39 N39 N 0 1 N N N 201.300 -4.728 52.426 -6.729 -2.287 -1.847 N39 HU4 39 HU4 C40 C40 C 0 1 N N N 200.164 -4.053 52.247 -6.017 -2.013 -0.736 C40 HU4 40 HU4 H51 H51 H 0 1 N N N 189.870 -11.718 51.878 7.807 0.695 3.063 H51 HU4 41 HU4 H52 H52 H 0 1 N N N 191.636 -11.733 51.551 8.941 1.340 1.853 H52 HU4 42 HU4 H53 H53 H 0 1 N N N 190.767 -10.170 51.717 7.575 2.335 2.411 H53 HU4 43 HU4 H61 H61 H 0 1 N N N 188.244 -10.870 50.170 6.864 -1.076 -0.072 H61 HU4 44 HU4 H62 H62 H 0 1 N N N 189.161 -9.370 49.803 8.526 -0.652 0.403 H62 HU4 45 HU4 H63 H63 H 0 1 N N N 188.770 -10.528 48.487 7.392 -1.297 1.613 H63 HU4 46 HU4 H71 H71 H 0 1 N N N 189.594 -13.198 50.030 6.834 2.644 0.045 H71 HU4 47 HU4 H72 H72 H 0 1 N N N 190.030 -12.745 48.348 8.200 1.650 -0.513 H72 HU4 48 HU4 H73 H73 H 0 1 N N N 191.319 -13.145 49.533 6.538 1.225 -0.988 H73 HU4 49 HU4 HN8 HN8 H 0 1 N N N 192.755 -9.093 47.846 3.147 0.507 1.822 HN8 HU4 50 HU4 H9 H9 H 0 1 N N N 195.281 -10.509 48.406 2.743 -0.040 -1.018 H9 HU4 51 HU4 H10 H10 H 0 1 N N N 194.657 -7.779 47.180 2.081 -2.122 1.113 H10 HU4 52 HU4 H111 H111 H 0 0 N N N 196.945 -7.894 48.008 0.390 -1.966 -0.693 H111 HU4 53 HU4 H112 H112 H 0 0 N N N 197.216 -9.422 47.104 1.679 -2.109 -1.912 H112 HU4 54 HU4 H121 H121 H 0 0 N N N 195.232 -10.426 45.791 4.073 -2.156 -1.199 H121 HU4 55 HU4 H122 H122 H 0 0 N N N 193.647 -9.585 45.875 4.489 -2.047 0.528 H122 HU4 56 HU4 H131 H131 H 0 0 N N N 196.611 -6.661 45.927 1.004 -4.190 0.216 H131 HU4 57 HU4 H132 H132 H 0 0 N N N 198.163 -7.561 45.838 0.587 -4.299 -1.511 H132 HU4 58 HU4 H141 H141 H 0 0 N N N 194.827 -9.226 43.711 4.687 -4.380 -0.290 H141 HU4 59 HU4 H142 H142 H 0 0 N N N 194.537 -7.698 44.610 3.398 -4.237 0.929 H142 HU4 60 HU4 H151 H151 H 0 0 N N N 196.810 -7.676 43.723 2.645 -5.588 -1.009 H151 HU4 61 HU4 H152 H152 H 0 0 N N N 197.151 -9.284 44.447 2.996 -4.224 -2.097 H152 HU4 62 HU4 H191 H191 H 0 0 N N N 195.725 -11.408 50.418 1.455 0.079 -2.374 H191 HU4 63 HU4 H192 H192 H 0 0 N N N 197.164 -10.710 49.601 -0.155 -0.710 -2.390 H192 HU4 64 HU4 H20 H20 H 0 1 N N N 195.426 -8.050 52.194 -1.072 1.918 0.200 H20 HU4 65 HU4 H21 H21 H 0 1 N N N 197.455 -9.327 53.385 -2.395 1.615 -2.337 H21 HU4 66 HU4 H22 H22 H 0 1 N N N 198.381 -10.698 51.682 -0.386 1.306 -3.921 H22 HU4 67 HU4 H251 H251 H 0 0 N N N 195.194 -11.667 55.083 -2.599 4.112 -3.032 H251 HU4 68 HU4 H252 H252 H 0 0 N N N 196.898 -11.097 55.097 -1.105 5.064 -3.208 H252 HU4 69 HU4 H253 H253 H 0 0 N N N 195.553 -9.913 55.226 -1.320 3.564 -4.142 H253 HU4 70 HU4 H261 H261 H 0 0 N N N 193.864 -11.511 53.511 -0.215 3.492 -0.020 H261 HU4 71 HU4 H262 H262 H 0 0 N N N 193.959 -9.731 53.291 -0.483 5.023 -0.887 H262 HU4 72 HU4 H263 H263 H 0 0 N N N 194.247 -10.825 51.896 -1.873 4.065 -0.324 H263 HU4 73 HU4 HN29 HN29 H 0 0 N N N 196.225 -6.049 52.051 -3.511 1.448 0.409 HN29 HU4 74 HU4 H30 H30 H 0 1 N N N 198.858 -5.702 50.725 -3.872 -1.406 0.912 H30 HU4 75 HU4 H311 H311 H 0 0 N N N 196.667 -3.645 51.174 -5.702 1.001 1.320 H311 HU4 76 HU4 H312 H312 H 0 0 N N N 198.187 -3.420 50.243 -6.099 -0.664 1.808 H312 HU4 77 HU4 H32 H32 H 0 1 N N N 196.099 -5.558 49.531 -3.841 -0.598 3.162 H32 HU4 78 HU4 H331 H331 H 0 0 N N N 198.558 -4.523 48.035 -6.292 1.182 3.837 H331 HU4 79 HU4 H332 H332 H 0 0 N N N 197.731 -6.111 47.894 -5.556 -0.135 4.850 H332 HU4 80 HU4 H341 H341 H 0 0 N N N 194.801 -3.870 48.477 -2.744 1.579 2.897 H341 HU4 81 HU4 H342 H342 H 0 0 N N N 196.140 -2.673 48.518 -4.311 2.390 2.461 H342 HU4 82 HU4 H351 H351 H 0 0 N N N 196.917 -3.690 46.425 -4.578 2.582 4.890 H351 HU4 83 HU4 H352 H352 H 0 0 N N N 195.865 -5.126 46.661 -3.498 1.151 5.189 H352 HU4 84 HU4 H391 H391 H 0 0 N N N 202.175 -4.308 52.183 -6.677 -1.696 -2.614 H391 HU4 85 HU4 H392 H392 H 0 0 N N N 201.277 -5.654 52.803 -7.293 -3.076 -1.879 H392 HU4 86 # # 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 HU4 C1 N8 SING N N 1 HU4 C1 O3 SING N N 2 HU4 C1 O2 DOUB N N 3 HU4 O3 C4 SING N N 4 HU4 C4 C7 SING N N 5 HU4 C4 C6 SING N N 6 HU4 C4 C5 SING N N 7 HU4 C5 H51 SING N N 8 HU4 C5 H52 SING N N 9 HU4 C5 H53 SING N N 10 HU4 C6 H61 SING N N 11 HU4 C6 H62 SING N N 12 HU4 C6 H63 SING N N 13 HU4 C7 H71 SING N N 14 HU4 C7 H72 SING N N 15 HU4 C7 H73 SING N N 16 HU4 N8 C9 SING N N 17 HU4 N8 HN8 SING N N 18 HU4 C9 C10 SING N N 19 HU4 C9 C16 SING N N 20 HU4 C9 H9 SING N N 21 HU4 C10 C12 SING N N 22 HU4 C10 C11 SING N N 23 HU4 C10 H10 SING N N 24 HU4 C11 C13 SING N N 25 HU4 C11 H111 SING N N 26 HU4 C11 H112 SING N N 27 HU4 C12 C14 SING N N 28 HU4 C12 H121 SING N N 29 HU4 C12 H122 SING N N 30 HU4 C13 C15 SING N N 31 HU4 C13 H131 SING N N 32 HU4 C13 H132 SING N N 33 HU4 C14 C15 SING N N 34 HU4 C14 H141 SING N N 35 HU4 C14 H142 SING N N 36 HU4 C15 H151 SING N N 37 HU4 C15 H152 SING N N 38 HU4 C16 O17 DOUB N N 39 HU4 C16 N18 SING N N 40 HU4 N18 C19 SING N N 41 HU4 N18 C20 SING N N 42 HU4 C19 C22 SING N N 43 HU4 C19 H191 SING N N 44 HU4 C19 H192 SING N N 45 HU4 C20 C27 SING N N 46 HU4 C20 C21 SING N N 47 HU4 C20 H20 SING N N 48 HU4 C21 C22 SING N N 49 HU4 C21 C24 SING N N 50 HU4 C21 H21 SING N N 51 HU4 C22 O23 SING N N 52 HU4 C22 H22 SING N N 53 HU4 O23 C24 SING N N 54 HU4 C24 C26 SING N N 55 HU4 C24 C25 SING N N 56 HU4 C25 H251 SING N N 57 HU4 C25 H252 SING N N 58 HU4 C25 H253 SING N N 59 HU4 C26 H261 SING N N 60 HU4 C26 H262 SING N N 61 HU4 C26 H263 SING N N 62 HU4 C27 O28 DOUB N N 63 HU4 C27 N29 SING N N 64 HU4 N29 C30 SING N N 65 HU4 N29 HN29 SING N N 66 HU4 C30 C31 SING N N 67 HU4 C30 C37 SING N N 68 HU4 C30 H30 SING N N 69 HU4 C31 C32 SING N N 70 HU4 C31 H311 SING N N 71 HU4 C31 H312 SING N N 72 HU4 C32 C33 SING N N 73 HU4 C32 C34 SING N N 74 HU4 C32 H32 SING N N 75 HU4 C33 C35 SING N N 76 HU4 C33 H331 SING N N 77 HU4 C33 H332 SING N N 78 HU4 C34 C35 SING N N 79 HU4 C34 H341 SING N N 80 HU4 C34 H342 SING N N 81 HU4 C35 H351 SING N N 82 HU4 C35 H352 SING N N 83 HU4 O36 C37 DOUB N N 84 HU4 C37 C40 SING N N 85 HU4 O38 C40 DOUB N N 86 HU4 N39 C40 SING N N 87 HU4 N39 H391 SING N N 88 HU4 N39 H392 SING N N 89 # # 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 HU4 SMILES ACDLabs 12.01 "O=C(N3C(C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2C(OC2C3)(C)C)C(NC(=O)OC(C)(C)C)C4CCCCC4" HU4 InChI InChI 1.03 "InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-19-20(29(4,5)39-19)22(33)25(36)31-18(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" HU4 InChIKey InChI 1.03 WRVVRHORVNXEJF-YFNVTMOMSA-N HU4 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3OC(C)(C)[C@@H]3[C@H]2C(=O)N[C@@H](CC4CCC4)C(=O)C(N)=O" HU4 SMILES CACTVS 3.370 "CC(C)(C)OC(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3OC(C)(C)[CH]3[CH]2C(=O)N[CH](CC4CCC4)C(=O)C(N)=O" HU4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@H]2[C@@H](O1)CN([C@@H]2C(=O)N[C@@H](CC3CCC3)C(=O)C(=O)N)C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C)C" HU4 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C2C(O1)CN(C2C(=O)NC(CC3CCC3)C(=O)C(=O)N)C(=O)C(C4CCCCC4)NC(=O)OC(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 HU4 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl {(1S)-2-[(1R,2S,5R)-2-{[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]carbamoyl}-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl}carbamate" HU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[(1S)-2-[(1R,4S,5R)-4-[[(2S)-4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]carbamoyl]-6,6-dimethyl-7-oxa-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxidanylidene-ethyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HU4 "Create component" 2007-01-09 RCSB HU4 "Modify descriptor" 2011-06-04 RCSB HU4 "Modify synonyms" 2012-12-20 RCSB HU4 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HU4 _pdbx_chem_comp_synonyms.name "Ketoamide Inhibitor SCH571696, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##