data_HUD # _chem_comp.id HUD _chem_comp.name "tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H44 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ketoamide inhibitor SCH476776, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-08 _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 508.651 _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 Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2OBO _chem_comp.pdbx_subcomponent_list "BOC TBG 12L 1E1" _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 HUD O2 O2 O 0 1 N N N 192.624 -11.285 49.459 -4.818 0.342 0.852 O1 BOC 1 HUD C1 C1 C 0 1 N N N 192.018 -10.409 48.831 -4.629 -0.385 -0.104 C BOC 2 HUD O3 O3 O 0 1 N N N 190.689 -10.165 48.844 -5.672 -0.817 -0.838 O2 BOC 3 HUD C4 C4 C 0 1 N N N 189.698 -10.928 49.635 -6.994 -0.375 -0.429 CT BOC 4 HUD C6 C6 C 0 1 N N N 189.522 -12.365 49.071 -8.043 -0.962 -1.375 C1 BOC 5 HUD C5 C5 C 0 1 N N N 188.338 -10.225 49.443 -7.271 -0.848 0.999 C2 BOC 6 HUD C7 C7 C 0 1 N N N 190.067 -10.981 51.148 -7.059 1.153 -0.481 C3 BOC 7 HUD N8 N8 N 0 1 N N N 192.623 -9.540 48.025 -3.375 -0.754 -0.432 N TBG 8 HUD C9 C9 C 0 1 N N S 194.074 -9.417 48.001 -2.241 -0.284 0.366 CA TBG 9 HUD C10 C10 C 0 1 N N N 194.673 -8.935 46.701 -2.042 -1.212 1.566 CB TBG 10 HUD C11 C11 C 0 1 N N N 196.168 -8.954 46.910 -1.805 -2.640 1.072 CG1 TBG 11 HUD C12 C12 C 0 1 N N N 194.343 -9.887 45.596 -0.832 -0.745 2.377 CG2 TBG 12 HUD C13 C13 C 0 1 N N N 194.228 -7.497 46.296 -3.291 -1.178 2.449 CG3 TBG 13 HUD C14 C14 C 0 1 N N N 194.581 -8.608 49.190 -0.995 -0.285 -0.482 C TBG 14 HUD O15 O15 O 0 1 N N N 194.411 -7.386 49.244 -0.880 -1.082 -1.389 O TBG 15 HUD N16 N16 N 0 1 N N N 195.172 -9.290 50.182 -0.009 0.599 -0.233 N19 12L 16 HUD C17 C17 C 0 1 N N N 195.409 -10.735 50.267 -0.004 1.700 0.758 C20 12L 17 HUD C18 C18 C 0 1 N N S 195.693 -8.587 51.350 1.320 0.685 -0.882 C21 12L 18 HUD C19 C19 C 0 1 N N R 196.502 -9.608 52.099 1.574 2.199 -1.048 C22 12L 19 HUD C20 C20 C 0 1 N N S 196.320 -10.892 51.423 0.698 2.870 0.037 C23 12L 20 HUD C21 C21 C 0 1 N N N 195.711 -10.703 52.785 0.397 3.088 -1.454 C24 12L 21 HUD C22 C22 C 0 1 N N N 196.347 -11.332 53.991 0.721 4.461 -2.046 C25 12L 22 HUD C23 C23 C 0 1 N N N 194.202 -10.763 52.868 -0.842 2.398 -2.029 C26 12L 23 HUD C24 C24 C 0 1 N N N 196.730 -7.595 50.860 2.377 0.068 -0.003 C27 12L 24 HUD O25 O25 O 0 1 N N N 197.586 -7.945 50.046 2.161 -0.098 1.179 O28 12L 25 HUD N26 N26 N 0 1 N N N 196.607 -6.349 51.302 3.562 -0.299 -0.529 N26 1E1 26 HUD C27 C27 C 0 1 N N S 197.545 -5.291 50.925 4.589 -0.899 0.326 C27 1E1 27 HUD C28 C28 C 0 1 N N N 196.821 -4.131 50.234 5.520 -1.765 -0.526 C28 1E1 28 HUD C29 C29 C 0 1 N N N 196.040 -4.658 49.049 4.734 -2.944 -1.103 C29 1E1 29 HUD C30 C30 C 0 1 N N N 196.669 -4.655 47.695 5.516 -3.995 -1.893 C30 1E1 30 HUD C31 C31 C 0 1 N N N 195.529 -3.714 48.021 4.589 -3.020 -2.624 C31 1E1 31 HUD O32 O32 O 0 1 N N N 198.739 -5.896 52.996 6.023 1.019 0.005 O32 1E1 32 HUD C33 C33 C 0 1 N N R 198.297 -4.773 52.170 5.399 0.208 1.003 C33 1E1 33 HUD O34 O34 O 0 1 N N N 199.318 -2.854 51.206 4.304 2.225 1.553 O34 1E1 34 HUD N35 N35 N 0 1 N N N 200.677 -4.546 51.823 3.860 0.529 2.912 N35 1E1 35 HUD C36 C36 C 0 1 N N N 199.485 -3.977 51.693 4.482 1.060 1.842 C36 1E1 36 HUD H4 H4 H 0 1 N N N 188.782 -12.909 49.676 -7.997 -2.051 -1.338 H11 BOC 37 HUD H5 H5 H 0 1 N N N 189.174 -12.310 48.029 -9.035 -0.631 -1.068 H12 BOC 38 HUD H6 H6 H 0 1 N N N 190.486 -12.894 49.108 -7.845 -0.625 -2.392 H13 BOC 39 HUD H1 H1 H 0 1 N N N 187.565 -10.759 50.015 -6.524 -0.430 1.673 H21 BOC 40 HUD H2 H2 H 0 1 N N N 188.408 -9.187 49.801 -8.263 -0.516 1.305 H22 BOC 41 HUD H3 H3 H 0 1 N N N 188.072 -10.228 48.376 -7.225 -1.937 1.036 H23 BOC 42 HUD H7 H7 H 0 1 N N N 189.304 -11.557 51.692 -6.861 1.491 -1.499 H31 BOC 43 HUD H8 H8 H 0 1 N N N 191.047 -11.465 51.269 -8.051 1.485 -0.175 H32 BOC 44 HUD H9 H9 H 0 1 N N N 190.111 -9.958 51.551 -6.312 1.572 0.192 H33 BOC 45 HUD H10 H10 H 0 1 N N N 192.071 -8.961 47.425 -3.224 -1.330 -1.198 H TBG 46 HUD H11 H11 H 0 1 N N N 194.469 -10.433 48.149 -2.439 0.729 0.718 HA1 TBG 47 HUD H12 H12 H 0 1 N N N 196.434 -8.259 47.720 -0.915 -2.664 0.443 HG11 TBG 48 HUD H13 H13 H 0 1 N N N 196.488 -9.971 47.180 -1.664 -3.301 1.927 HG12 TBG 49 HUD H14 H14 H 0 1 N N N 196.672 -8.645 45.982 -2.668 -2.973 0.495 HG13 TBG 50 HUD H15 H15 H 0 1 N N N 194.656 -10.902 45.880 0.072 -0.854 1.777 HG21 TBG 51 HUD H16 H16 H 0 1 N N N 193.258 -9.876 45.414 -0.961 0.302 2.652 HG22 TBG 52 HUD H17 H17 H 0 1 N N N 194.871 -9.583 44.680 -0.744 -1.350 3.279 HG23 TBG 53 HUD H18 H18 H 0 1 N N N 194.470 -6.795 47.108 -3.150 -1.839 3.304 HG31 TBG 54 HUD H19 H19 H 0 1 N N N 194.756 -7.194 45.380 -3.460 -0.160 2.801 HG32 TBG 55 HUD H20 H20 H 0 1 N N N 193.143 -7.487 46.114 -4.154 -1.510 1.871 HG33 TBG 56 HUD H21 H21 H 0 1 N N N 194.466 -11.275 50.439 -1.025 1.975 1.025 H26 12L 57 HUD H22 H22 H 0 1 N N N 195.882 -11.107 49.346 0.556 1.410 1.647 H27 12L 58 HUD H23 H23 H 0 1 N N N 194.914 -8.118 51.969 1.300 0.194 -1.855 H28 12L 59 HUD H24 H24 H 0 1 N N N 197.487 -9.327 52.500 2.592 2.518 -1.275 H29 12L 60 HUD H25 H25 H 0 1 N N N 197.179 -11.572 51.329 1.071 3.691 0.650 H30 12L 61 HUD H26 H26 H 0 1 N N N 195.761 -11.082 54.888 1.313 4.335 -2.952 H31 12L 62 HUD H27 H27 H 0 1 N N N 196.374 -12.424 53.863 -0.206 4.981 -2.286 H32 12L 63 HUD H28 H28 H 0 1 N N N 197.372 -10.951 54.105 1.287 5.045 -1.320 H33 12L 64 HUD H29 H29 H 0 1 N N N 193.885 -10.611 53.910 -1.245 1.703 -1.293 H34 12L 65 HUD H30 H30 H 0 1 N N N 193.768 -9.975 52.235 -1.595 3.148 -2.272 H35 12L 66 HUD H31 H31 H 0 1 N N N 193.855 -11.747 52.519 -0.568 1.853 -2.932 H36 12L 67 HUD H32 H32 H 0 1 N N N 195.848 -6.126 51.913 3.734 -0.167 -1.475 H32 1E1 68 HUD H33 H33 H 0 1 N N N 198.287 -5.700 50.224 4.112 -1.518 1.086 H33 1E1 69 HUD H34 H34 H 0 1 N N N 197.559 -3.392 49.888 5.927 -1.166 -1.341 H34 1E1 70 HUD H35 H35 H 0 1 N N N 196.131 -3.654 50.945 6.335 -2.139 0.093 H35 1E1 71 HUD H36 H36 H 0 1 N N N 195.391 -5.519 49.266 3.895 -3.290 -0.499 H36 1E1 72 HUD H37 H37 H 0 1 N N N 196.508 -5.500 47.010 6.590 -3.846 -2.003 H37 1E1 73 HUD H38 H38 H 0 1 N N N 197.688 -4.262 47.560 5.191 -5.032 -1.811 H38 1E1 74 HUD H39 H39 H 0 1 N N N 195.717 -2.635 48.122 3.654 -3.416 -3.021 H39 1E1 75 HUD H40 H40 H 0 1 N N N 194.538 -3.873 47.571 5.054 -2.230 -3.214 H40 1E1 76 HUD H41 H41 H 0 1 N N N 199.200 -5.567 53.759 5.402 1.449 -0.598 H41 1E1 77 HUD H42 H42 H 0 1 N N N 197.626 -4.120 52.748 6.163 -0.238 1.639 H42 1E1 78 HUD H43 H43 H 0 1 N N N 201.498 -4.062 51.519 3.270 1.077 3.452 H43 1E1 79 HUD H44 H44 H 0 1 N N N 200.754 -5.458 52.225 4.002 -0.403 3.143 H44 1E1 80 # # 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 C12 C10 SING N N 1 HUD C13 C10 SING N N 2 HUD C10 C11 SING N N 3 HUD C10 C9 SING N N 4 HUD C30 C31 SING N N 5 HUD C30 C29 SING N N 6 HUD C9 N8 SING N N 7 HUD C9 C14 SING N N 8 HUD C31 C29 SING N N 9 HUD N8 C1 SING N N 10 HUD C1 O3 SING N N 11 HUD C1 O2 DOUB N N 12 HUD O3 C4 SING N N 13 HUD C29 C28 SING N N 14 HUD C6 C4 SING N N 15 HUD C14 O15 DOUB N N 16 HUD C14 N16 SING N N 17 HUD C5 C4 SING N N 18 HUD C4 C7 SING N N 19 HUD O25 C24 DOUB N N 20 HUD N16 C17 SING N N 21 HUD N16 C18 SING N N 22 HUD C28 C27 SING N N 23 HUD C17 C20 SING N N 24 HUD C24 N26 SING N N 25 HUD C24 C18 SING N N 26 HUD C27 N26 SING N N 27 HUD C27 C33 SING N N 28 HUD O34 C36 DOUB N N 29 HUD C18 C19 SING N N 30 HUD C20 C19 SING N N 31 HUD C20 C21 SING N N 32 HUD C36 N35 SING N N 33 HUD C36 C33 SING N N 34 HUD C19 C21 SING N N 35 HUD C33 O32 SING N N 36 HUD C21 C23 SING N N 37 HUD C21 C22 SING N N 38 HUD C5 H1 SING N N 39 HUD C5 H2 SING N N 40 HUD C5 H3 SING N N 41 HUD C6 H4 SING N N 42 HUD C6 H5 SING N N 43 HUD C6 H6 SING N N 44 HUD C7 H7 SING N N 45 HUD C7 H8 SING N N 46 HUD C7 H9 SING N N 47 HUD N8 H10 SING N N 48 HUD C9 H11 SING N N 49 HUD C11 H12 SING N N 50 HUD C11 H13 SING N N 51 HUD C11 H14 SING N N 52 HUD C12 H15 SING N N 53 HUD C12 H16 SING N N 54 HUD C12 H17 SING N N 55 HUD C13 H18 SING N N 56 HUD C13 H19 SING N N 57 HUD C13 H20 SING N N 58 HUD C17 H21 SING N N 59 HUD C17 H22 SING N N 60 HUD C18 H23 SING N N 61 HUD C19 H24 SING N N 62 HUD C20 H25 SING N N 63 HUD C22 H26 SING N N 64 HUD C22 H27 SING N N 65 HUD C22 H28 SING N N 66 HUD C23 H29 SING N N 67 HUD C23 H30 SING N N 68 HUD C23 H31 SING N N 69 HUD N26 H32 SING N N 70 HUD C27 H33 SING N N 71 HUD C28 H34 SING N N 72 HUD C28 H35 SING N N 73 HUD C29 H36 SING N N 74 HUD C30 H37 SING N N 75 HUD C30 H38 SING N N 76 HUD C31 H39 SING N N 77 HUD C31 H40 SING N N 78 HUD O32 H41 SING N N 79 HUD C33 H42 SING N N 80 HUD N35 H43 SING N N 81 HUD N35 H44 SING N N 82 # # 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 12.01 "O=C(N3C(C(=O)NC(CC1CC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C(C)(C)C" HUD InChI InChI 1.03 "InChI=1S/C26H44N4O6/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/h13-19,31H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18+,19+/m0/s1" HUD InChIKey InChI 1.03 LJEXABSCSDSMLF-XREYTECCSA-N HUD SMILES_CANONICAL CACTVS 3.370 "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@@H](O)C(N)=O)C2(C)C)C(C)(C)C" HUD SMILES CACTVS 3.370 "CC(C)(C)OC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CC3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C" HUD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "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@H](C(=O)N)O)C" HUD SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(C(=O)N)O)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 12.01 "tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate" HUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[(2S)-1-[(1S,4S,5R)-4-[[(2S,3R)-4-azanyl-1-cyclopropyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]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 HUD "Create component" 2007-01-08 EBI HUD "Modify descriptor" 2011-06-04 RCSB HUD "Modify subcomponent list" 2012-12-18 RCSB HUD "Modify synonyms" 2012-12-20 RCSB HUD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HUD _pdbx_chem_comp_synonyms.name "ketoamide inhibitor SCH476776, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##