data_4RL # _chem_comp.id 4RL _chem_comp.name "N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H42 N6 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-15 _chem_comp.pdbx_modified_date 2016-05-27 _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 574.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4RL _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 4ZTE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4RL C1 C1 C 0 1 N N N 6.126 15.193 23.470 -0.977 2.132 -0.609 C1 4RL 1 4RL C2 C2 C 0 1 N N N 7.626 13.511 25.032 -0.986 1.105 1.965 C2 4RL 2 4RL C3 C3 C 0 1 N N S 7.843 14.867 25.175 -2.119 0.738 1.056 C3 4RL 3 4RL C4 C4 C 0 1 N N S 6.626 14.061 22.831 0.322 2.089 0.137 C4 4RL 4 4RL N5 N1 N 0 1 N N N 6.027 12.463 19.719 3.577 0.275 -0.273 N5 4RL 5 4RL O6 O1 O 0 1 N N N 6.084 10.085 17.761 5.620 -0.539 -1.700 O6 4RL 6 4RL C7 C5 C 0 1 N N N 6.071 13.613 20.416 2.595 1.099 0.145 C7 4RL 7 4RL C8 C6 C 0 1 N N S 11.584 13.660 27.158 -4.774 -2.941 -0.800 C8 4RL 8 4RL C9 C7 C 0 1 N N N 10.054 13.757 27.194 -3.456 -2.481 -0.233 C9 4RL 9 4RL C10 C8 C 0 1 N N N 12.048 12.460 27.992 -5.636 -3.524 0.322 C10 4RL 10 4RL C13 C9 C 0 1 Y N N 3.623 16.595 28.130 -4.312 5.251 -1.109 C13 4RL 11 4RL C14 C10 C 0 1 Y N N 4.343 17.045 27.029 -3.678 4.056 -1.391 C14 4RL 12 4RL C15 C11 C 0 1 Y N N 5.364 16.266 26.499 -3.994 2.918 -0.672 C15 4RL 13 4RL C16 C12 C 0 1 Y N N 5.673 15.039 27.074 -4.947 2.976 0.328 C16 4RL 14 4RL C17 C13 C 0 1 Y N N 4.956 14.591 28.177 -5.582 4.171 0.609 C17 4RL 15 4RL C20 C14 C 0 1 N N N 5.544 11.188 17.676 5.938 -0.188 -0.584 C20 4RL 16 4RL C21 C15 C 0 1 N N S 7.706 12.407 17.912 4.869 -0.581 1.619 C21 4RL 17 4RL C22 C16 C 0 1 N N N 8.028 11.110 17.164 4.543 -2.019 1.208 C22 4RL 18 4RL C23 C17 C 0 1 N N N 8.540 12.478 19.194 3.805 -0.075 2.593 C23 4RL 19 4RL C24 C18 C 0 1 N N N 7.615 11.248 15.697 4.645 -2.934 2.430 C24 4RL 20 4RL C27 C19 C 0 1 N N N 4.783 9.106 16.229 8.269 0.164 -2.378 C27 4RL 21 4RL C28 C20 C 0 1 N N N 3.278 10.623 14.936 7.923 -2.166 -1.546 C28 4RL 22 4RL C26 C21 C 0 1 N N N 2.605 9.842 17.210 9.620 -0.691 -0.458 C26 4RL 23 4RL C25 C22 C 0 1 N N N 3.786 10.262 16.333 8.249 -0.729 -1.136 C25 4RL 24 4RL N6 N2 N 0 1 N N N 4.452 11.426 16.935 7.230 -0.243 -0.202 N6 4RL 25 4RL C19 C23 C 0 1 N N S 6.214 12.437 18.258 4.890 0.311 0.376 C19 4RL 26 4RL O3 O2 O 0 1 N N N 6.300 14.711 19.910 2.800 1.871 1.059 O3 4RL 27 4RL C5 C24 C 0 1 N N N 5.576 13.502 21.864 1.245 1.062 -0.522 C5 4RL 28 4RL O1 O3 O 0 1 N N N 5.156 15.793 23.009 -1.029 2.751 -1.651 O1 4RL 29 4RL N1 N3 N 0 1 N N N 6.979 13.066 23.873 0.118 1.721 1.532 N1 4RL 30 4RL O2 O4 O 0 1 N N N 7.939 12.728 25.927 -1.075 0.833 3.144 O2 4RL 31 4RL C6 C25 C 0 1 N N N 8.121 15.179 26.647 -2.026 -0.751 0.715 C6 4RL 32 4RL N3 N4 N 0 1 N N N 9.554 14.970 26.910 -3.329 -1.227 0.245 N3 4RL 33 4RL O4 O5 O 0 1 N N N 9.363 12.773 27.451 -2.509 -3.238 -0.208 O4 4RL 34 4RL N4 N5 N 0 1 N N N 12.159 14.910 27.676 -4.536 -3.971 -1.820 N4 4RL 35 4RL C18 C26 C 0 1 N N N 13.304 11.840 27.368 -6.998 -3.872 -0.220 C18 4RL 36 4RL O5 O6 O 0 1 N N N 14.408 12.319 27.710 -7.928 -4.402 0.590 O5 4RL 37 4RL O7 O7 O 0 1 N N N 13.139 10.818 26.668 -7.254 -3.673 -1.384 O7 4RL 38 4RL N2 N6 N 0 1 N N N 6.647 15.569 24.652 -2.080 1.512 -0.178 N2 4RL 39 4RL C11 C27 C 0 1 N N N 6.075 16.713 25.392 -3.302 1.616 -0.979 C11 4RL 40 4RL C12 C28 C 0 1 Y N N 3.936 15.372 28.711 -5.265 5.308 -0.109 C12 4RL 41 4RL H1 H1 H 0 1 N N N 8.720 15.176 24.587 -3.063 0.929 1.566 H1 4RL 42 4RL H2 H2 H 0 1 N N N 7.529 14.314 22.256 0.792 3.071 0.093 H2 4RL 43 4RL H3 H3 H 0 1 N N N 5.863 11.604 20.205 3.413 -0.342 -1.003 H3 4RL 44 4RL H4 H4 H 0 1 N N N 11.904 13.511 26.116 -5.291 -2.095 -1.252 H4 4RL 45 4RL H5 H5 H 0 1 N N N 12.277 12.794 29.015 -5.161 -4.424 0.715 H5 4RL 46 4RL H6 H6 H 0 1 N N N 11.247 11.707 28.023 -5.739 -2.789 1.120 H6 4RL 47 4RL H7 H7 H 0 1 N N N 2.821 17.195 28.533 -4.061 6.141 -1.668 H7 4RL 48 4RL H8 H8 H 0 1 N N N 4.108 18.001 26.585 -2.933 4.011 -2.173 H8 4RL 49 4RL H9 H9 H 0 1 N N N 6.469 14.435 26.664 -5.195 2.087 0.889 H9 4RL 50 4RL H10 H10 H 0 1 N N N 5.191 13.635 28.620 -6.327 4.216 1.390 H10 4RL 51 4RL H11 H11 H 0 1 N N N 7.949 13.267 17.271 5.846 -0.554 2.101 H11 4RL 52 4RL H12 H12 H 0 1 N N N 7.477 10.276 17.623 3.530 -2.061 0.807 H12 4RL 53 4RL H13 H13 H 0 1 N N N 9.108 10.912 17.223 5.250 -2.349 0.447 H13 4RL 54 4RL H14 H14 H 0 1 N N N 8.309 13.410 19.731 3.790 -0.711 3.478 H14 4RL 55 4RL H15 H15 H 0 1 N N N 8.301 11.616 19.835 4.037 0.949 2.886 H15 4RL 56 4RL H16 H16 H 0 1 N N N 9.609 12.459 18.937 2.828 -0.102 2.111 H16 4RL 57 4RL H17 H17 H 0 1 N N N 7.847 10.316 15.161 5.657 -2.892 2.832 H17 4RL 58 4RL H18 H18 H 0 1 N N N 6.535 11.446 15.637 3.938 -2.603 3.191 H18 4RL 59 4RL H19 H19 H 0 1 N N N 8.166 12.082 15.238 4.412 -3.958 2.138 H19 4RL 60 4RL H20 H20 H 0 1 N N N 5.149 8.845 17.233 7.293 0.137 -2.861 H20 4RL 61 4RL H21 H21 H 0 1 N N N 4.286 8.232 15.782 8.502 1.188 -2.086 H21 4RL 62 4RL H22 H22 H 0 1 N N N 5.631 9.409 15.597 9.028 -0.197 -3.073 H22 4RL 63 4RL H23 H23 H 0 1 N N N 2.561 11.454 15.009 8.681 -2.527 -2.241 H23 4RL 64 4RL H24 H24 H 0 1 N N N 4.126 10.925 14.304 7.908 -2.802 -0.661 H24 4RL 65 4RL H25 H25 H 0 1 N N N 2.781 9.749 14.489 6.946 -2.193 -2.029 H25 4RL 66 4RL H26 H26 H 0 1 N N N 2.968 9.582 18.215 9.853 0.333 -0.166 H26 4RL 67 4RL H27 H27 H 0 1 N N N 1.889 10.674 17.283 9.606 -1.327 0.427 H27 4RL 68 4RL H28 H28 H 0 1 N N N 2.108 8.968 16.762 10.379 -1.052 -1.153 H28 4RL 69 4RL H29 H29 H 0 1 N N N 4.106 12.354 16.798 7.484 0.037 0.691 H29 4RL 70 4RL H30 H30 H 0 1 N N N 5.759 13.331 17.807 5.122 1.335 0.669 H30 4RL 71 4RL H31 H31 H 0 1 N N N 4.642 14.073 21.973 0.815 0.066 -0.417 H31 4RL 72 4RL H32 H32 H 0 1 N N N 5.389 12.445 22.103 1.356 1.300 -1.580 H32 4RL 73 4RL H33 H33 H 0 1 N N N 6.760 12.098 23.750 0.814 1.932 2.174 H33 4RL 74 4RL H34 H34 H 0 1 N N N 7.854 16.224 26.861 -1.281 -0.899 -0.067 H34 4RL 75 4RL H35 H35 H 0 1 N N N 7.526 14.510 27.286 -1.734 -1.309 1.605 H35 4RL 76 4RL H36 H36 H 0 1 N N N 10.173 15.755 26.876 -4.101 -0.641 0.279 H36 4RL 77 4RL H37 H37 H 0 1 N N N 13.157 14.852 27.655 -4.058 -4.767 -1.425 H37 4RL 78 4RL H38 H38 H 0 1 N N N 11.857 15.676 27.108 -5.399 -4.250 -2.261 H38 4RL 79 4RL H40 H40 H 0 1 N N N 15.109 11.785 27.355 -8.787 -4.608 0.197 H40 4RL 80 4RL H41 H41 H 0 1 N N N 6.890 17.372 25.726 -3.966 0.785 -0.738 H41 4RL 81 4RL H42 H42 H 0 1 N N N 5.399 17.273 24.729 -3.046 1.581 -2.038 H42 4RL 82 4RL H43 H43 H 0 1 N N N 3.388 15.028 29.576 -5.758 6.243 0.114 H43 4RL 83 # 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 4RL C28 C25 SING N N 1 4RL C24 C22 SING N N 2 4RL C27 C25 SING N N 3 4RL C25 N6 SING N N 4 4RL C25 C26 SING N N 5 4RL N6 C20 SING N N 6 4RL C22 C21 SING N N 7 4RL C20 O6 DOUB N N 8 4RL C20 C19 SING N N 9 4RL C21 C19 SING N N 10 4RL C21 C23 SING N N 11 4RL C19 N5 SING N N 12 4RL N5 C7 SING N N 13 4RL O3 C7 DOUB N N 14 4RL C7 C5 SING N N 15 4RL C5 C4 SING N N 16 4RL C4 C1 SING N N 17 4RL C4 N1 SING N N 18 4RL O1 C1 DOUB N N 19 4RL C1 N2 SING N N 20 4RL N1 C2 SING N N 21 4RL N2 C3 SING N N 22 4RL N2 C11 SING N N 23 4RL C2 C3 SING N N 24 4RL C2 O2 DOUB N N 25 4RL C3 C6 SING N N 26 4RL C11 C15 SING N N 27 4RL C15 C14 DOUB Y N 28 4RL C15 C16 SING Y N 29 4RL C6 N3 SING N N 30 4RL O7 C18 DOUB N N 31 4RL N3 C9 SING N N 32 4RL C14 C13 SING Y N 33 4RL C16 C17 DOUB Y N 34 4RL C8 C9 SING N N 35 4RL C8 N4 SING N N 36 4RL C8 C10 SING N N 37 4RL C9 O4 DOUB N N 38 4RL C18 O5 SING N N 39 4RL C18 C10 SING N N 40 4RL C13 C12 DOUB Y N 41 4RL C17 C12 SING Y N 42 4RL C3 H1 SING N N 43 4RL C4 H2 SING N N 44 4RL N5 H3 SING N N 45 4RL C8 H4 SING N N 46 4RL C10 H5 SING N N 47 4RL C10 H6 SING N N 48 4RL C13 H7 SING N N 49 4RL C14 H8 SING N N 50 4RL C16 H9 SING N N 51 4RL C17 H10 SING N N 52 4RL C21 H11 SING N N 53 4RL C22 H12 SING N N 54 4RL C22 H13 SING N N 55 4RL C23 H14 SING N N 56 4RL C23 H15 SING N N 57 4RL C23 H16 SING N N 58 4RL C24 H17 SING N N 59 4RL C24 H18 SING N N 60 4RL C24 H19 SING N N 61 4RL C27 H20 SING N N 62 4RL C27 H21 SING N N 63 4RL C27 H22 SING N N 64 4RL C28 H23 SING N N 65 4RL C28 H24 SING N N 66 4RL C28 H25 SING N N 67 4RL C26 H26 SING N N 68 4RL C26 H27 SING N N 69 4RL C26 H28 SING N N 70 4RL N6 H29 SING N N 71 4RL C19 H30 SING N N 72 4RL C5 H31 SING N N 73 4RL C5 H32 SING N N 74 4RL N1 H33 SING N N 75 4RL C6 H34 SING N N 76 4RL C6 H35 SING N N 77 4RL N3 H36 SING N N 78 4RL N4 H37 SING N N 79 4RL N4 H38 SING N N 80 4RL O5 H40 SING N N 81 4RL C11 H41 SING N N 82 4RL C11 H42 SING N N 83 4RL C12 H43 SING N N 84 # 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 4RL SMILES ACDLabs 12.01 "C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O" 4RL InChI InChI 1.03 "InChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1" 4RL InChIKey InChI 1.03 QOSIRQNYWJNZFB-WGLQCKHLSA-N 4RL SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C" 4RL SMILES CACTVS 3.385 "CC[CH](C)[CH](NC(=O)C[CH]1NC(=O)[CH](CNC(=O)[CH](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C" 4RL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@H]1C(=O)N([C@H](C(=O)N1)CNC(=O)[C@H](CC(=O)O)N)Cc2ccccc2" 4RL SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(=O)NC(C)(C)C)NC(=O)CC1C(=O)N(C(C(=O)N1)CNC(=O)C(CC(=O)O)N)Cc2ccccc2" # 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 4RL "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine" 4RL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-azanyl-4-[[(2S,5S)-5-[2-[[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-3,6-bis(oxidanylidene)-1-(phenylmethyl)piperazin-2-yl]methylamino]-4-oxidanylidene-butanoic 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 4RL "Create component" 2015-05-15 EBI 4RL "Initial release" 2016-06-01 RCSB #