data_E51 # _chem_comp.id E51 _chem_comp.name "(2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H42 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-04 _chem_comp.pdbx_modified_date 2020-05-29 _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 494.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E51 _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 5QCU _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 E51 C2 C1 C 0 1 N N N 27.277 7.064 17.217 2.749 -2.573 0.809 C2 E51 1 E51 C5 C2 C 0 1 N N S 27.408 5.702 16.546 1.429 -2.747 0.054 C5 E51 2 E51 C10 C3 C 0 1 N N S 30.831 6.001 14.878 -0.569 0.491 -0.122 C10 E51 3 E51 C12 C4 C 0 1 N N N 31.829 6.980 15.526 -0.049 1.808 -0.703 C12 E51 4 E51 C15 C5 C 0 1 N N R 31.141 8.196 16.165 1.267 2.182 -0.020 C15 E51 5 E51 C17 C6 C 0 1 N N N 32.098 9.040 17.046 2.331 2.466 -1.082 C17 E51 6 E51 C20 C7 C 0 1 N N N 31.353 10.049 17.986 3.431 3.345 -0.481 C20 E51 7 E51 C23 C8 C 0 1 Y N N 30.525 9.345 19.029 4.570 2.475 -0.017 C23 E51 8 E51 C24 C9 C 0 1 Y N N 29.138 9.266 18.906 4.357 1.132 0.228 C24 E51 9 E51 C26 C10 C 0 1 Y N N 28.359 8.599 19.852 5.402 0.333 0.653 C26 E51 10 E51 C27 C11 C 0 1 Y N N 28.994 8.008 20.930 6.660 0.877 0.834 C27 E51 11 E51 C29 C12 C 0 1 Y N N 30.365 8.077 21.064 6.873 2.221 0.588 C29 E51 12 E51 C31 C13 C 0 1 Y N N 31.125 8.739 20.119 5.828 3.020 0.162 C31 E51 13 E51 C33 C14 C 0 1 N N N 26.853 8.489 19.690 5.168 -1.132 0.919 C33 E51 14 E51 C36 C15 C 0 1 N N N 30.466 9.066 15.100 1.058 3.431 0.839 C36 E51 15 E51 C40 C16 C 0 1 N N S 31.496 4.710 14.419 -1.971 0.209 -0.666 C40 E51 16 E51 C44 C17 C 0 1 N N N 30.504 3.763 13.767 -2.489 -1.107 -0.083 C44 E51 17 E51 C47 C18 C 0 1 N N R 31.146 2.837 12.747 -3.938 -1.325 -0.523 C47 E51 18 E51 C49 C19 C 0 1 N N N 30.300 1.568 12.564 -4.405 -2.710 -0.072 C49 E51 19 E51 C53 C20 C 0 1 N N N 31.275 3.511 11.396 -4.816 -0.271 0.100 C53 E51 20 E51 C57 C21 C 0 1 N N N 32.670 3.931 9.411 -6.995 0.760 0.457 C57 E51 21 E51 C60 C22 C 0 1 N N N 34.008 3.515 8.855 -8.444 0.542 0.016 C60 E51 22 E51 C63 C23 C 0 1 N N N 34.120 3.575 7.325 -9.336 1.612 0.649 C63 E51 23 E51 C66 C24 C 0 1 N N N 33.534 4.830 6.709 -10.785 1.394 0.208 C66 E51 24 E51 C7 C25 C 0 1 N N N 28.442 5.916 15.447 0.506 -1.603 0.387 C7 E51 25 E51 C71 C26 C 0 1 N N N 26.074 5.294 15.921 0.776 -4.067 0.467 C71 E51 26 E51 N55 N1 N 0 1 N N N 32.419 3.339 10.746 -6.141 -0.265 -0.149 N55 E51 27 E51 N8 N2 N 0 1 N N N 29.722 5.750 15.801 0.347 -0.599 -0.522 N8 E51 28 E51 O42 O1 O 0 1 N N N 32.120 4.058 15.525 -1.919 0.112 -2.091 O42 E51 29 E51 O54 O2 O 0 1 N N N 30.354 4.194 10.957 -4.331 0.572 0.825 O54 E51 30 E51 O70 O3 O 0 1 N N N 28.102 6.238 14.287 -0.085 -1.576 1.446 O70 E51 31 E51 O75 O4 O 0 1 N N N 24.960 7.170 18.421 4.599 -2.782 -1.058 O75 E51 32 E51 O76 O5 O 0 1 N N N 26.737 5.854 19.482 3.342 -0.681 -0.928 O76 E51 33 E51 S1 S1 S 0 1 N N N 26.353 7.027 18.747 3.966 -1.778 -0.276 S1 E51 34 E51 H1 H1 H 0 1 N N N 28.287 7.444 17.431 2.585 -1.951 1.689 H1 E51 35 E51 H2 H2 H 0 1 N N N 26.768 7.746 16.521 3.122 -3.550 1.119 H2 E51 36 E51 H3 H3 H 0 1 N N N 27.751 4.943 17.264 1.623 -2.757 -1.018 H3 E51 37 E51 H4 H4 H 0 1 N N N 30.425 6.497 13.984 -0.603 0.560 0.965 H4 E51 38 E51 H5 H5 H 0 1 N N N 32.391 6.444 16.305 0.118 1.691 -1.774 H5 E51 39 E51 H6 H6 H 0 1 N N N 32.525 7.336 14.752 -0.783 2.595 -0.534 H6 E51 40 E51 H7 H7 H 0 1 N N N 30.348 7.813 16.825 1.596 1.358 0.613 H7 E51 41 E51 H8 H8 H 0 1 N N N 32.692 8.356 17.670 2.764 1.526 -1.423 H8 E51 42 E51 H9 H9 H 0 1 N N N 32.769 9.609 16.386 1.873 2.983 -1.925 H9 E51 43 E51 H10 H10 H 0 1 N N N 32.099 10.680 18.492 3.790 4.043 -1.237 H10 E51 44 E51 H11 H11 H 0 1 N N N 30.692 10.681 17.375 3.029 3.901 0.366 H11 E51 45 E51 H12 H12 H 0 1 N N N 28.656 9.732 18.059 3.375 0.706 0.087 H12 E51 46 E51 H13 H13 H 0 1 N N N 28.410 7.487 21.674 7.476 0.253 1.167 H13 E51 47 E51 H14 H14 H 0 1 N N N 30.847 7.612 21.911 7.855 2.646 0.729 H14 E51 48 E51 H15 H15 H 0 1 N N N 32.198 8.784 20.232 5.995 4.070 -0.029 H15 E51 49 E51 H16 H16 H 0 1 N N N 26.490 9.386 19.167 6.109 -1.674 0.818 H16 E51 50 E51 H17 H17 H 0 1 N N N 26.395 8.436 20.689 4.781 -1.261 1.930 H17 E51 51 E51 H18 H18 H 0 1 N N N 29.982 9.928 15.583 0.181 3.295 1.472 H18 E51 52 E51 H19 H19 H 0 1 N N N 31.222 9.423 14.385 1.936 3.593 1.465 H19 E51 53 E51 H20 H20 H 0 1 N N N 29.709 8.472 14.567 0.909 4.296 0.193 H20 E51 54 E51 H21 H21 H 0 1 N N N 32.261 4.969 13.672 -2.641 1.021 -0.382 H21 E51 55 E51 H22 H22 H 0 1 N N N 29.731 4.360 13.260 -1.872 -1.931 -0.442 H22 E51 56 E51 H23 H23 H 0 1 N N N 30.038 3.150 14.552 -2.442 -1.066 1.005 H23 E51 57 E51 H24 H24 H 0 1 N N N 32.146 2.549 13.103 -4.002 -1.256 -1.609 H24 E51 58 E51 H25 H25 H 0 1 N N N 30.190 1.057 13.532 -5.462 -2.833 -0.312 H25 E51 59 E51 H26 H26 H 0 1 N N N 29.307 1.842 12.179 -3.824 -3.476 -0.587 H26 E51 60 E51 H27 H27 H 0 1 N N N 30.797 0.896 11.849 -4.263 -2.809 1.004 H27 E51 61 E51 H28 H28 H 0 1 N N N 32.646 5.027 9.498 -6.662 1.747 0.135 H28 E51 62 E51 H29 H29 H 0 1 N N N 31.880 3.600 8.721 -6.931 0.691 1.543 H29 E51 63 E51 H30 H30 H 0 1 N N N 34.202 2.480 9.171 -8.508 0.611 -1.069 H30 E51 64 E51 H31 H31 H 0 1 N N N 34.776 4.178 9.280 -8.777 -0.445 0.338 H31 E51 65 E51 H32 H32 H 0 1 N N N 33.592 2.706 6.906 -9.272 1.543 1.735 H32 E51 66 E51 H33 H33 H 0 1 N N N 35.185 3.523 7.055 -9.003 2.599 0.327 H33 E51 67 E51 H34 H34 H 0 1 N N N 33.655 4.794 5.616 -11.420 2.157 0.659 H34 E51 68 E51 H35 H35 H 0 1 N N N 32.464 4.895 6.958 -10.849 1.463 -0.877 H35 E51 69 E51 H36 H36 H 0 1 N N N 34.057 5.712 7.106 -11.118 0.408 0.530 H36 E51 70 E51 H37 H37 H 0 1 N N N 25.328 5.140 16.715 0.582 -4.057 1.540 H37 E51 71 E51 H38 H38 H 0 1 N N N 25.729 6.088 15.243 -0.164 -4.191 -0.071 H38 E51 72 E51 H39 H39 H 0 1 N N N 26.205 4.360 15.355 1.444 -4.894 0.226 H39 E51 73 E51 H40 H40 H 0 1 N N N 33.138 2.790 11.173 -6.529 -0.939 -0.729 H40 E51 74 E51 H41 H41 H 0 1 N N N 29.929 5.443 16.730 0.805 -0.600 -1.377 H41 E51 75 E51 H42 H42 H 0 1 N N N 32.741 4.650 15.933 -1.340 -0.592 -2.415 H42 E51 76 # # 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 E51 C66 C63 SING N N 1 E51 C63 C60 SING N N 2 E51 C60 C57 SING N N 3 E51 C57 N55 SING N N 4 E51 N55 C53 SING N N 5 E51 O54 C53 DOUB N N 6 E51 C53 C47 SING N N 7 E51 C49 C47 SING N N 8 E51 C47 C44 SING N N 9 E51 C44 C40 SING N N 10 E51 O70 C7 DOUB N N 11 E51 C40 C10 SING N N 12 E51 C40 O42 SING N N 13 E51 C10 C12 SING N N 14 E51 C10 N8 SING N N 15 E51 C36 C15 SING N N 16 E51 C7 N8 SING N N 17 E51 C7 C5 SING N N 18 E51 C12 C15 SING N N 19 E51 C71 C5 SING N N 20 E51 C15 C17 SING N N 21 E51 C5 C2 SING N N 22 E51 C17 C20 SING N N 23 E51 C2 S1 SING N N 24 E51 C20 C23 SING N N 25 E51 O75 S1 DOUB N N 26 E51 S1 O76 DOUB N N 27 E51 S1 C33 SING N N 28 E51 C24 C23 DOUB Y N 29 E51 C24 C26 SING Y N 30 E51 C23 C31 SING Y N 31 E51 C33 C26 SING N N 32 E51 C26 C27 DOUB Y N 33 E51 C31 C29 DOUB Y N 34 E51 C27 C29 SING Y N 35 E51 C2 H1 SING N N 36 E51 C2 H2 SING N N 37 E51 C5 H3 SING N N 38 E51 C10 H4 SING N N 39 E51 C12 H5 SING N N 40 E51 C12 H6 SING N N 41 E51 C15 H7 SING N N 42 E51 C17 H8 SING N N 43 E51 C17 H9 SING N N 44 E51 C20 H10 SING N N 45 E51 C20 H11 SING N N 46 E51 C24 H12 SING N N 47 E51 C27 H13 SING N N 48 E51 C29 H14 SING N N 49 E51 C31 H15 SING N N 50 E51 C33 H16 SING N N 51 E51 C33 H17 SING N N 52 E51 C36 H18 SING N N 53 E51 C36 H19 SING N N 54 E51 C36 H20 SING N N 55 E51 C40 H21 SING N N 56 E51 C44 H22 SING N N 57 E51 C44 H23 SING N N 58 E51 C47 H24 SING N N 59 E51 C49 H25 SING N N 60 E51 C49 H26 SING N N 61 E51 C49 H27 SING N N 62 E51 C57 H28 SING N N 63 E51 C57 H29 SING N N 64 E51 C60 H30 SING N N 65 E51 C60 H31 SING N N 66 E51 C63 H32 SING N N 67 E51 C63 H33 SING N N 68 E51 C66 H34 SING N N 69 E51 C66 H35 SING N N 70 E51 C66 H36 SING N N 71 E51 C71 H37 SING N N 72 E51 C71 H38 SING N N 73 E51 C71 H39 SING N N 74 E51 N55 H40 SING N N 75 E51 N8 H41 SING N N 76 E51 O42 H42 SING N N 77 # # 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 E51 SMILES ACDLabs 12.01 "C1S(Cc2cc(CCC(CC(NC(C1C)=O)C(O)CC(C)C(NCCCC)=O)C)ccc2)(=O)=O" E51 InChI InChI 1.03 "InChI=1S/C26H42N2O5S/c1-5-6-12-27-25(30)19(3)14-24(29)23-13-18(2)10-11-21-8-7-9-22(15-21)17-34(32,33)16-20(4)26(31)28-23/h7-9,15,18-20,23-24,29H,5-6,10-14,16-17H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,20-,23+,24+/m1/s1" E51 InChIKey InChI 1.03 RYVHNXNTYFQKLT-FSQPGOEKSA-N E51 SMILES_CANONICAL CACTVS 3.385 "CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCc2cccc(C[S](=O)(=O)C[C@@H](C)C(=O)N1)c2" E51 SMILES CACTVS 3.385 "CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCc2cccc(C[S](=O)(=O)C[CH](C)C(=O)N1)c2" E51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCc2cccc(c2)CS(=O)(=O)C[C@H](C(=O)N1)C)C)O" E51 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCNC(=O)C(C)CC(C1CC(CCc2cccc(c2)CS(=O)(=O)CC(C(=O)N1)C)C)O" # # 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 E51 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide" E51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{S})-~{N}-butyl-4-[(5~{S},8~{S},10~{R})-5,10-dimethyl-3,3,6-tris(oxidanylidene)-3$l^{6}-thia-7-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-8-yl]-2-methyl-4-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E51 "Create component" 2017-12-04 RCSB E51 "Initial release" 2020-06-03 RCSB ##