data_BE8 # _chem_comp.id BE8 _chem_comp.name "[(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H54 B N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 627.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BE8 _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 3EYD _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 BE8 C1 C1 C 0 1 N N N 192.346 -10.325 48.947 -3.032 0.449 -0.119 C1 BE8 1 BE8 C6 C6 C 0 1 N N N 189.546 -10.927 50.963 -5.751 2.121 -1.081 C6 BE8 2 BE8 C7 C7 C 0 1 N N N 188.672 -12.096 51.434 -4.756 3.128 -0.503 C7 BE8 3 BE8 C8 C8 C 0 1 N N N 188.637 -9.675 50.982 -7.168 2.493 -0.641 C8 BE8 4 BE8 C9 C9 C 0 1 N N N 190.702 -10.726 51.989 -5.669 2.142 -2.609 C9 BE8 5 BE8 C11 C11 C 0 1 N N N 190.328 -13.488 47.165 -5.025 -2.388 -1.509 C11 BE8 6 BE8 O2 O2 O 0 1 N N N 192.946 -11.356 49.278 -3.237 0.825 1.019 O2 BE8 7 BE8 C4 C4 C 0 1 N N S 190.162 -11.279 49.525 -5.411 0.718 -0.572 C4 BE8 8 BE8 C15 C15 C 0 1 N N N 188.413 -11.515 44.898 -5.553 -2.005 1.939 C15 BE8 9 BE8 C5 C5 C 0 1 N N N 189.085 -11.705 48.517 -6.406 -0.290 -1.151 C5 BE8 10 BE8 N3 N3 N 0 1 N N N 191.019 -10.220 48.974 -4.054 0.362 -0.993 N3 BE8 11 BE8 N10 N10 N 0 1 N N N 189.652 -12.190 47.245 -6.025 -1.643 -0.740 N10 BE8 12 BE8 S12 S12 S 0 1 N N N 189.759 -11.150 45.962 -6.725 -2.331 0.594 S12 BE8 13 BE8 O13 O13 O 0 1 N N N 189.594 -9.795 46.472 -6.764 -3.720 0.292 O13 BE8 14 BE8 O14 O14 O 0 1 N N N 191.037 -11.413 45.351 -7.922 -1.589 0.785 O14 BE8 15 BE8 N16 N16 N 0 1 N N N 192.976 -9.277 48.436 -1.783 0.127 -0.508 N16 BE8 16 BE8 C17 C17 C 0 1 N N S 194.430 -9.228 48.383 -0.672 0.222 0.442 C17 BE8 17 BE8 C18 C18 C 0 1 N N N 194.946 -8.780 47.024 -0.591 -1.066 1.264 C18 BE8 18 BE8 C19 C19 C 0 1 N N N 196.470 -8.601 47.111 -0.354 -2.253 0.328 C19 BE8 19 BE8 C20 C20 C 0 1 N N N 194.586 -9.904 46.041 0.564 -0.964 2.261 C20 BE8 20 BE8 C21 C21 C 0 1 N N N 194.299 -7.458 46.560 -1.904 -1.270 2.023 C21 BE8 21 BE8 C22 C22 C 0 1 N N N 194.903 -8.353 49.546 0.618 0.419 -0.311 C22 BE8 22 BE8 O23 O23 O 0 1 N N N 194.465 -7.209 49.684 0.743 -0.035 -1.429 O23 BE8 23 BE8 N24 N24 N 0 1 N N N 195.732 -8.908 50.442 1.633 1.099 0.257 N24 BE8 24 BE8 C25 C25 C 0 1 N N N 196.155 -10.314 50.499 1.706 1.641 1.634 C25 BE8 25 BE8 C26 C26 C 0 1 N N S 196.237 -8.149 51.588 2.933 1.468 -0.351 C26 BE8 26 BE8 C27 C27 C 0 1 N N R 196.668 -9.134 52.629 3.212 2.896 0.164 C27 BE8 27 BE8 C28 C28 C 0 1 N N S 196.931 -10.339 51.792 2.400 3.011 1.477 C28 BE8 28 BE8 C29 C29 C 0 1 N N N 196.034 -10.463 53.031 2.037 3.872 0.257 C29 BE8 29 BE8 C30 C30 C 0 1 N N N 196.597 -11.177 54.234 2.364 5.365 0.325 C30 BE8 30 BE8 C31 C31 C 0 1 N N N 194.534 -10.611 52.873 0.759 3.511 -0.503 C31 BE8 31 BE8 C32 C32 C 0 1 N N N 197.192 -7.032 51.185 4.015 0.524 0.107 C32 BE8 32 BE8 O33 O33 O 0 1 N N N 198.033 -7.221 50.305 3.848 -0.153 1.100 O33 BE8 33 BE8 N34 N34 N 0 1 N N N 197.065 -5.880 51.841 5.167 0.431 -0.586 N34 BE8 34 BE8 C35 C35 C 0 1 N N R 197.905 -4.722 51.545 6.218 -0.487 -0.141 C35 BE8 35 BE8 B36 B36 B 0 1 N N N 198.862 -4.078 52.685 7.379 0.332 0.526 B36 BE8 36 BE8 C37 C37 C 0 1 N N N 197.147 -3.702 50.678 6.764 -1.259 -1.344 C37 BE8 37 BE8 C38 C38 C 0 1 N N N 196.443 -4.260 49.401 7.861 -2.218 -0.879 C38 BE8 38 BE8 C39 C39 C 0 1 N N N 197.213 -4.231 48.056 8.537 -2.984 -2.028 C39 BE8 39 BE8 C40 C40 C 0 1 N N N 195.301 -3.463 48.761 7.328 -3.574 -0.389 C40 BE8 40 BE8 C41 C41 C 0 1 N N N 196.020 -3.508 47.394 8.530 -4.215 -1.107 C41 BE8 41 BE8 O42 O42 O 0 1 N N N 199.514 -2.959 52.194 7.650 1.659 0.098 O42 BE8 42 BE8 O43 O43 O 0 1 N N N 199.790 -5.074 53.038 8.160 -0.254 1.558 O43 BE8 43 BE8 H7 H7 H 0 1 N N N 188.463 -12.763 50.585 -4.815 3.113 0.586 H7 BE8 44 BE8 H7A H7A H 0 1 N N N 189.201 -12.656 52.219 -3.747 2.863 -0.816 H7A BE8 45 BE8 H7B H7B H 0 1 N N N 187.725 -11.707 51.836 -4.998 4.127 -0.865 H7B BE8 46 BE8 H8 H8 H 0 1 N N N 188.421 -9.394 52.023 -7.411 3.492 -1.004 H8 BE8 47 BE8 H8A H8A H 0 1 N N N 189.149 -8.843 50.476 -7.878 1.775 -1.054 H8A BE8 48 BE8 H8B H8B H 0 1 N N N 187.695 -9.898 50.460 -7.227 2.478 0.447 H8B BE8 49 BE8 H9 H9 H 0 1 N N N 191.663 -10.679 51.455 -5.911 3.141 -2.972 H9 BE8 50 BE8 H9A H9A H 0 1 N N N 190.543 -9.788 52.541 -4.660 1.877 -2.922 H9A BE8 51 BE8 H9B H9B H 0 1 N N N 190.716 -11.570 52.695 -6.378 1.424 -3.021 H9B BE8 52 BE8 H11 H11 H 0 1 N N N 190.497 -13.749 46.110 -4.032 -2.183 -1.108 H11 BE8 53 BE8 H11A H11A H 0 0 N N N 191.294 -13.431 47.688 -5.232 -3.455 -1.437 H11A BE8 54 BE8 H11B H11B H 0 0 N N N 189.700 -14.258 47.637 -5.065 -2.079 -2.553 H11B BE8 55 BE8 H4 H4 H 0 1 N N N 190.818 -12.144 49.701 -5.470 0.703 0.516 H4 BE8 56 BE8 H15 H15 H 0 1 N N N 187.488 -11.591 45.489 -5.424 -0.929 2.057 H15 BE8 57 BE8 H15A H15A H 0 0 N N N 188.307 -10.713 44.153 -5.937 -2.429 2.867 H15A BE8 58 BE8 H15B H15B H 0 0 N N N 188.600 -12.470 44.385 -4.592 -2.462 1.703 H15B BE8 59 BE8 H5 H5 H 0 1 N N N 188.493 -12.517 48.965 -7.407 -0.066 -0.780 H5 BE8 60 BE8 H5A H5A H 0 1 N N N 188.471 -10.820 48.292 -6.398 -0.224 -2.239 H5A BE8 61 BE8 HN3 HN3 H 0 1 N N N 190.592 -9.394 48.607 -3.891 0.062 -1.901 HN3 BE8 62 BE8 HN16 HN16 H 0 0 N N N 192.444 -8.508 48.081 -1.619 -0.169 -1.417 HN16 BE8 63 BE8 H17 H17 H 0 1 N N N 194.854 -10.236 48.500 -0.836 1.068 1.109 H17 BE8 64 BE8 H19 H19 H 0 1 N N N 196.893 -8.558 46.097 0.581 -2.108 -0.213 H19 BE8 65 BE8 H19A H19A H 0 0 N N N 196.699 -7.666 47.644 -0.296 -3.171 0.913 H19A BE8 66 BE8 H19B H19B H 0 0 N N N 196.908 -9.451 47.655 -1.177 -2.327 -0.382 H19B BE8 67 BE8 H20 H20 H 0 1 N N N 194.500 -9.490 45.025 0.371 -0.147 2.957 H20 BE8 68 BE8 H20A H20A H 0 0 N N N 195.373 -10.672 46.058 0.651 -1.899 2.814 H20A BE8 69 BE8 H20B H20B H 0 0 N N N 193.627 -10.355 46.335 1.492 -0.771 1.724 H20B BE8 70 BE8 H21 H21 H 0 1 N N N 194.145 -6.800 47.428 -2.727 -1.343 1.312 H21 BE8 71 BE8 H21A H21A H 0 0 N N N 194.961 -6.960 45.836 -1.847 -2.188 2.608 H21A BE8 72 BE8 H21B H21B H 0 0 N N N 193.330 -7.671 46.085 -2.074 -0.424 2.689 H21B BE8 73 BE8 H25 H25 H 0 1 N N N 195.300 -11.006 50.512 0.705 1.768 2.046 H25 BE8 74 BE8 H25A H25A H 0 0 N N N 196.735 -10.642 49.624 2.299 0.985 2.270 H25A BE8 75 BE8 H26 H26 H 0 1 N N N 195.456 -7.542 52.069 2.859 1.463 -1.438 H26 BE8 76 BE8 H27 H27 H 0 1 N N N 197.050 -8.395 53.349 4.225 3.284 0.054 H27 BE8 77 BE8 H28 H28 H 0 1 N N N 197.829 -10.863 51.432 2.818 3.471 2.372 H28 BE8 78 BE8 H30 H30 H 0 1 N N N 196.734 -12.243 53.998 2.912 5.658 -0.570 H30 BE8 79 BE8 H30A H30A H 0 0 N N N 197.567 -10.733 54.503 1.438 5.937 0.389 H30A BE8 80 BE8 H30B H30B H 0 0 N N N 195.900 -11.076 55.079 2.975 5.564 1.206 H30B BE8 81 BE8 H31 H31 H 0 1 N N N 194.062 -10.647 53.866 0.375 2.560 -0.136 H31 BE8 82 BE8 H31A H31A H 0 0 N N N 194.138 -9.753 52.310 0.012 4.290 -0.347 H31A BE8 83 BE8 H31B H31B H 0 0 N N N 194.313 -11.541 52.328 0.981 3.428 -1.567 H31B BE8 84 BE8 HN34 HN34 H 0 0 N N N 196.373 -5.805 52.559 5.299 0.972 -1.380 HN34 BE8 85 BE8 H35 H35 H 0 1 N N N 198.719 -5.178 50.962 5.805 -1.188 0.584 H35 BE8 86 BE8 H37 H37 H 0 1 N N N 196.366 -3.254 51.310 5.957 -1.827 -1.807 H37 BE8 87 BE8 H37A H37A H 0 0 N N N 197.911 -3.001 50.311 7.177 -0.558 -2.069 H37A BE8 88 BE8 H38 H38 H 0 1 N N N 196.227 -5.216 49.900 8.567 -1.752 -0.191 H38 BE8 89 BE8 H39 H39 H 0 1 N N N 198.176 -3.700 48.051 7.906 -3.095 -2.910 H39 BE8 90 BE8 H39A H39A H 0 0 N N N 197.606 -5.162 47.622 9.537 -2.621 -2.267 H39A BE8 91 BE8 H40 H40 H 0 1 N N N 194.302 -3.921 48.803 7.353 -3.688 0.694 H40 BE8 92 BE8 H40A H40A H 0 0 N N N 194.999 -2.496 49.190 6.365 -3.846 -0.821 H40A BE8 93 BE8 H41 H41 H 0 1 N N N 196.232 -2.541 46.915 8.288 -5.145 -1.622 H41 BE8 94 BE8 H41A H41A H 0 0 N N N 195.521 -3.947 46.518 9.418 -4.297 -0.480 H41A BE8 95 BE8 HO42 HO42 H 0 0 N N N 199.663 -2.343 52.902 7.067 1.971 -0.608 HO42 BE8 96 BE8 HO43 HO43 H 0 0 N N N 199.999 -5.598 52.274 7.902 -1.159 1.780 HO43 BE8 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 BE8 N16 C1 SING N N 1 BE8 C1 N3 SING N N 2 BE8 C1 O2 DOUB N N 3 BE8 C4 C6 SING N N 4 BE8 C6 C8 SING N N 5 BE8 C6 C7 SING N N 6 BE8 C6 C9 SING N N 7 BE8 C7 H7 SING N N 8 BE8 C7 H7A SING N N 9 BE8 C7 H7B SING N N 10 BE8 C8 H8 SING N N 11 BE8 C8 H8A SING N N 12 BE8 C8 H8B SING N N 13 BE8 C9 H9 SING N N 14 BE8 C9 H9A SING N N 15 BE8 C9 H9B SING N N 16 BE8 C11 N10 SING N N 17 BE8 C11 H11 SING N N 18 BE8 C11 H11A SING N N 19 BE8 C11 H11B SING N N 20 BE8 C5 C4 SING N N 21 BE8 N3 C4 SING N N 22 BE8 C4 H4 SING N N 23 BE8 C15 S12 SING N N 24 BE8 C15 H15 SING N N 25 BE8 C15 H15A SING N N 26 BE8 C15 H15B SING N N 27 BE8 N10 C5 SING N N 28 BE8 C5 H5 SING N N 29 BE8 C5 H5A SING N N 30 BE8 N3 HN3 SING N N 31 BE8 S12 N10 SING N N 32 BE8 O14 S12 DOUB N N 33 BE8 S12 O13 DOUB N N 34 BE8 C17 N16 SING N N 35 BE8 N16 HN16 SING N N 36 BE8 C18 C17 SING N N 37 BE8 C17 C22 SING N N 38 BE8 C17 H17 SING N N 39 BE8 C20 C18 SING N N 40 BE8 C21 C18 SING N N 41 BE8 C18 C19 SING N N 42 BE8 C19 H19 SING N N 43 BE8 C19 H19A SING N N 44 BE8 C19 H19B SING N N 45 BE8 C20 H20 SING N N 46 BE8 C20 H20A SING N N 47 BE8 C20 H20B SING N N 48 BE8 C21 H21 SING N N 49 BE8 C21 H21A SING N N 50 BE8 C21 H21B SING N N 51 BE8 C22 O23 DOUB N N 52 BE8 C22 N24 SING N N 53 BE8 N24 C25 SING N N 54 BE8 N24 C26 SING N N 55 BE8 C25 C28 SING N N 56 BE8 C25 H25 SING N N 57 BE8 C25 H25A SING N N 58 BE8 C32 C26 SING N N 59 BE8 C26 C27 SING N N 60 BE8 C26 H26 SING N N 61 BE8 C28 C27 SING N N 62 BE8 C27 C29 SING N N 63 BE8 C27 H27 SING N N 64 BE8 C28 C29 SING N N 65 BE8 C28 H28 SING N N 66 BE8 C31 C29 SING N N 67 BE8 C29 C30 SING N N 68 BE8 C30 H30 SING N N 69 BE8 C30 H30A SING N N 70 BE8 C30 H30B SING N N 71 BE8 C31 H31 SING N N 72 BE8 C31 H31A SING N N 73 BE8 C31 H31B SING N N 74 BE8 O33 C32 DOUB N N 75 BE8 C32 N34 SING N N 76 BE8 C35 N34 SING N N 77 BE8 N34 HN34 SING N N 78 BE8 C37 C35 SING N N 79 BE8 C35 B36 SING N N 80 BE8 C35 H35 SING N N 81 BE8 O42 B36 SING N N 82 BE8 B36 O43 SING N N 83 BE8 C38 C37 SING N N 84 BE8 C37 H37 SING N N 85 BE8 C37 H37A SING N N 86 BE8 C39 C38 SING N N 87 BE8 C40 C38 SING N N 88 BE8 C38 H38 SING N N 89 BE8 C41 C39 SING N N 90 BE8 C39 H39 SING N N 91 BE8 C39 H39A SING N N 92 BE8 C41 C40 SING N N 93 BE8 C40 H40 SING N N 94 BE8 C40 H40A SING N N 95 BE8 C41 H41 SING N N 96 BE8 C41 H41A SING N N 97 BE8 O42 HO42 SING N N 98 BE8 O43 HO43 SING N N 99 # 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 BE8 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)NC(B(O)O)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C(C)(C)C)CN(C)S(=O)(=O)C)C(C)(C)C" BE8 SMILES_CANONICAL CACTVS 3.341 "CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O" BE8 SMILES CACTVS 3.341 "CN(C[CH](NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O" BE8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O" BE8 SMILES "OpenEye OEToolkits" 1.5.0 "B(C(CC1CCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(C)C)(O)O" BE8 InChI InChI 1.03 "InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1" BE8 InChIKey InChI 1.03 KGZWDDBJGGJYLY-WKOLOUIMSA-N # 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 BE8 "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid" BE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-2-cyclobutyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(methyl-methylsulfonyl-amino)butan-2-yl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]carbonylamino]ethyl]boronic 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 BE8 "Create component" 2008-11-03 RCSB BE8 "Modify descriptor" 2011-06-04 RCSB #