data_E5A # _chem_comp.id E5A _chem_comp.name "(10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H43 N3 O4" _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 509.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5A _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 5QCV _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 E5A C2 C1 C 0 1 N N S 27.771 5.484 16.163 3.109 2.222 -2.083 C2 E5A 1 E5A C4 C2 C 0 1 N N N 28.914 5.651 15.151 2.243 1.001 -2.259 C4 E5A 2 E5A C12 C3 C 0 1 Y N N 31.812 8.025 15.969 2.197 -3.087 -0.385 C12 E5A 3 E5A C15 C4 C 0 1 Y N N 31.455 9.411 17.905 1.942 -2.577 1.943 C15 E5A 4 E5A C18 C5 C 0 1 Y N N 30.700 10.160 15.768 1.445 -4.779 1.136 C18 E5A 5 E5A C13 C6 C 0 1 Y N N 31.946 8.247 17.333 2.279 -2.183 0.656 C13 E5A 6 E5A C16 C7 C 0 1 Y N N 30.830 10.377 17.132 1.524 -3.878 2.181 C16 E5A 7 E5A C20 C8 C 0 1 Y N N 31.196 8.998 15.191 1.781 -4.384 -0.146 C20 E5A 8 E5A C23 C9 C 0 1 N N N 30.745 10.067 20.067 1.796 -0.313 2.653 C23 E5A 9 E5A C26 C10 C 0 1 N N N 30.414 9.097 21.147 2.882 0.545 3.304 C26 E5A 10 E5A C29 C11 C 0 1 N N N 29.025 8.608 20.988 2.337 1.954 3.551 C29 E5A 11 E5A C32 C12 C 0 1 N N N 28.923 7.484 20.013 3.132 2.961 2.719 C32 E5A 12 E5A C35 C13 C 0 1 N N N 27.505 7.323 19.466 2.329 3.343 1.474 C35 E5A 13 E5A C38 C14 C 0 1 N N N 27.471 6.240 18.438 2.843 2.570 0.288 C38 E5A 14 E5A C40 C15 C 0 1 N N R 31.983 4.463 14.433 0.609 -1.202 -1.209 C40 E5A 15 E5A C44 C16 C 0 1 N N N 31.060 3.497 13.685 -0.393 -0.243 -1.855 C44 E5A 16 E5A C49 C17 C 0 1 N N N 31.104 1.489 12.244 -2.721 0.423 -1.893 C49 E5A 17 E5A C52 C18 C 0 1 Y N N 30.952 2.231 10.924 -4.077 0.148 -1.295 C52 E5A 18 E5A C53 C19 C 0 1 Y N N 32.072 2.650 10.214 -4.483 0.827 -0.161 C53 E5A 19 E5A C55 C20 C 0 1 Y N N 31.966 3.334 9.007 -5.727 0.575 0.387 C55 E5A 20 E5A C56 C21 C 0 1 Y N N 30.703 3.603 8.505 -6.564 -0.355 -0.199 C56 E5A 21 E5A C58 C22 C 0 1 Y N N 29.571 3.199 9.200 -6.159 -1.033 -1.334 C58 E5A 22 E5A C60 C23 C 0 1 Y N N 29.696 2.518 10.403 -4.917 -0.778 -1.885 C60 E5A 23 E5A C62 C24 C 0 1 N N N 33.203 3.780 8.262 -6.169 1.314 1.624 C62 E5A 24 E5A C64 C25 C 0 1 N N N 33.707 5.085 8.779 -7.442 2.105 1.317 C64 E5A 25 E5A C68 C26 C 0 1 N N N 34.315 2.738 8.327 -6.449 0.310 2.744 C68 E5A 26 E5A C7 C27 C 0 1 N N S 31.325 5.818 14.740 1.827 -1.358 -2.122 C7 E5A 27 E5A C73 C28 C 0 1 N N N 26.421 5.365 15.466 4.544 1.796 -1.766 C73 E5A 28 E5A C77 C29 C 0 1 N N N 28.102 7.914 16.701 1.797 4.250 -1.195 C77 E5A 29 E5A C9 C30 C 0 1 N N N 32.368 6.756 15.359 2.561 -2.657 -1.783 C9 E5A 30 E5A N1 N1 N 0 1 N N N 27.784 6.558 17.161 2.573 3.029 -0.967 N1 E5A 31 E5A N47 N2 N 0 1 N N N 31.809 2.269 13.275 -1.730 -0.482 -1.295 N47 E5A 32 E5A N5 N3 N 0 1 N N N 30.167 5.666 15.638 2.756 -0.221 -1.912 N5 E5A 33 E5A O22 O1 O 0 1 N N N 31.693 9.459 19.254 2.022 -1.689 2.969 O22 E5A 34 E5A O39 O2 O 0 1 N N N 27.201 5.094 18.766 3.488 1.555 0.447 O39 E5A 35 E5A O42 O3 O 0 1 N N N 33.157 4.690 13.653 -0.008 -2.477 -1.016 O42 E5A 36 E5A O72 O4 O 0 1 N N N 28.674 5.763 13.954 1.117 1.098 -2.697 O72 E5A 37 E5A H1 H1 H 0 1 N N N 27.947 4.535 16.690 3.097 2.813 -3.000 H1 E5A 38 E5A H2 H2 H 0 1 N N N 30.210 10.899 15.151 1.121 -5.792 1.320 H2 E5A 39 E5A H3 H3 H 0 1 N N N 32.435 7.509 17.952 2.604 -1.171 0.469 H3 E5A 40 E5A H4 H4 H 0 1 N N N 30.451 11.282 17.583 1.261 -4.188 3.182 H4 E5A 41 E5A H5 H5 H 0 1 N N N 31.102 8.849 14.125 1.719 -5.089 -0.961 H5 E5A 42 E5A H6 H6 H 0 1 N N N 31.156 10.991 20.501 0.819 -0.010 3.029 H6 E5A 43 E5A H7 H7 H 0 1 N N N 29.843 10.305 19.484 1.827 -0.179 1.572 H7 E5A 44 E5A H8 H8 H 0 1 N N N 31.107 8.245 21.095 3.178 0.097 4.253 H8 E5A 45 E5A H9 H9 H 0 1 N N N 30.515 9.593 22.124 3.747 0.600 2.643 H9 E5A 46 E5A H10 H10 H 0 1 N N N 28.397 9.439 20.635 1.286 1.992 3.263 H10 E5A 47 E5A H11 H11 H 0 1 N N N 28.659 8.261 21.966 2.432 2.200 4.609 H11 E5A 48 E5A H12 H12 H 0 1 N N N 29.217 6.551 20.516 3.325 3.854 3.315 H12 E5A 49 E5A H13 H13 H 0 1 N N N 29.607 7.680 19.174 4.080 2.515 2.417 H13 E5A 50 E5A H14 H14 H 0 1 N N N 27.182 8.270 19.008 1.277 3.106 1.634 H14 E5A 51 E5A H15 H15 H 0 1 N N N 26.824 7.064 20.290 2.436 4.411 1.286 H15 E5A 52 E5A H16 H16 H 0 1 N N N 32.263 3.996 15.389 0.926 -0.803 -0.246 H16 E5A 53 E5A H17 H17 H 0 1 N N N 30.664 3.996 12.788 -0.094 0.785 -1.653 H17 E5A 54 E5A H18 H18 H 0 1 N N N 30.227 3.210 14.343 -0.415 -0.411 -2.931 H18 E5A 55 E5A H19 H19 H 0 1 N N N 30.101 1.239 12.621 -2.759 0.260 -2.970 H19 E5A 56 E5A H20 H20 H 0 1 N N N 31.668 0.563 12.061 -2.437 1.456 -1.691 H20 E5A 57 E5A H21 H21 H 0 1 N N N 33.054 2.438 10.611 -3.828 1.554 0.296 H21 E5A 58 E5A H22 H22 H 0 1 N N N 30.598 4.130 7.568 -7.536 -0.553 0.230 H22 E5A 59 E5A H23 H23 H 0 1 N N N 28.590 3.415 8.803 -6.814 -1.760 -1.791 H23 E5A 60 E5A H24 H24 H 0 1 N N N 28.810 2.209 10.938 -4.601 -1.307 -2.771 H24 E5A 61 E5A H25 H25 H 0 1 N N N 32.931 3.913 7.205 -5.381 1.999 1.938 H25 E5A 62 E5A H26 H26 H 0 1 N N N 32.903 5.834 8.731 -7.761 2.639 2.212 H26 E5A 63 E5A H27 H27 H 0 1 N N N 34.034 4.964 9.822 -7.242 2.820 0.519 H27 E5A 64 E5A H28 H28 H 0 1 N N N 34.556 5.419 8.165 -8.229 1.420 1.003 H28 E5A 65 E5A H29 H29 H 0 1 N N N 33.940 1.777 7.945 -7.236 -0.375 2.430 H29 E5A 66 E5A H30 H30 H 0 1 N N N 35.165 3.070 7.713 -5.542 -0.253 2.963 H30 E5A 67 E5A H31 H31 H 0 1 N N N 34.642 2.616 9.370 -6.769 0.845 3.639 H31 E5A 68 E5A H32 H32 H 0 1 N N N 30.987 6.258 13.790 1.503 -1.379 -3.163 H32 E5A 69 E5A H33 H33 H 0 1 N N N 25.628 5.247 16.219 4.532 1.029 -0.991 H33 E5A 70 E5A H34 H34 H 0 1 N N N 26.233 6.273 14.875 5.012 1.397 -2.665 H34 E5A 71 E5A H35 H35 H 0 1 N N N 26.428 4.489 14.801 5.109 2.659 -1.414 H35 E5A 72 E5A H36 H36 H 0 1 N N N 28.074 8.607 17.554 0.738 4.000 -1.268 H36 E5A 73 E5A H37 H37 H 0 1 N N N 29.107 7.923 16.254 1.951 4.939 -0.365 H37 E5A 74 E5A H38 H38 H 0 1 N N N 27.364 8.228 15.949 2.124 4.720 -2.123 H38 E5A 75 E5A H39 H39 H 0 1 N N N 32.898 6.203 16.148 3.637 -2.493 -1.844 H39 E5A 76 E5A H40 H40 H 0 1 N N N 33.080 7.041 14.570 2.271 -3.434 -2.490 H40 E5A 77 E5A H41 H41 H 0 1 N N N 31.939 1.690 14.080 -1.722 -0.396 -0.290 H41 E5A 78 E5A H43 H43 H 0 1 N N N 30.315 5.573 16.623 3.653 -0.333 -1.558 H43 E5A 79 E5A H44 H44 H 0 1 N N N 33.733 5.289 14.114 -0.315 -2.893 -1.834 H44 E5A 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 E5A C62 C68 SING N N 1 E5A C62 C64 SING N N 2 E5A C62 C55 SING N N 3 E5A C56 C55 DOUB Y N 4 E5A C56 C58 SING Y N 5 E5A C55 C53 SING Y N 6 E5A C58 C60 DOUB Y N 7 E5A C53 C52 DOUB Y N 8 E5A C60 C52 SING Y N 9 E5A C52 C49 SING N N 10 E5A C49 N47 SING N N 11 E5A N47 C44 SING N N 12 E5A O42 C40 SING N N 13 E5A C44 C40 SING N N 14 E5A O72 C4 DOUB N N 15 E5A C40 C7 SING N N 16 E5A C7 C9 SING N N 17 E5A C7 N5 SING N N 18 E5A C4 N5 SING N N 19 E5A C4 C2 SING N N 20 E5A C20 C18 DOUB Y N 21 E5A C20 C12 SING Y N 22 E5A C9 C12 SING N N 23 E5A C73 C2 SING N N 24 E5A C18 C16 SING Y N 25 E5A C12 C13 DOUB Y N 26 E5A C2 N1 SING N N 27 E5A C77 N1 SING N N 28 E5A C16 C15 DOUB Y N 29 E5A N1 C38 SING N N 30 E5A C13 C15 SING Y N 31 E5A C15 O22 SING N N 32 E5A C38 O39 DOUB N N 33 E5A C38 C35 SING N N 34 E5A O22 C23 SING N N 35 E5A C35 C32 SING N N 36 E5A C32 C29 SING N N 37 E5A C23 C26 SING N N 38 E5A C29 C26 SING N N 39 E5A C2 H1 SING N N 40 E5A C18 H2 SING N N 41 E5A C13 H3 SING N N 42 E5A C16 H4 SING N N 43 E5A C20 H5 SING N N 44 E5A C23 H6 SING N N 45 E5A C23 H7 SING N N 46 E5A C26 H8 SING N N 47 E5A C26 H9 SING N N 48 E5A C29 H10 SING N N 49 E5A C29 H11 SING N N 50 E5A C32 H12 SING N N 51 E5A C32 H13 SING N N 52 E5A C35 H14 SING N N 53 E5A C35 H15 SING N N 54 E5A C40 H16 SING N N 55 E5A C44 H17 SING N N 56 E5A C44 H18 SING N N 57 E5A C49 H19 SING N N 58 E5A C49 H20 SING N N 59 E5A C53 H21 SING N N 60 E5A C56 H22 SING N N 61 E5A C58 H23 SING N N 62 E5A C60 H24 SING N N 63 E5A C62 H25 SING N N 64 E5A C64 H26 SING N N 65 E5A C64 H27 SING N N 66 E5A C64 H28 SING N N 67 E5A C68 H29 SING N N 68 E5A C68 H30 SING N N 69 E5A C68 H31 SING N N 70 E5A C7 H32 SING N N 71 E5A C73 H33 SING N N 72 E5A C73 H34 SING N N 73 E5A C73 H35 SING N N 74 E5A C77 H36 SING N N 75 E5A C77 H37 SING N N 76 E5A C77 H38 SING N N 77 E5A C9 H39 SING N N 78 E5A C9 H40 SING N N 79 E5A N47 H41 SING N N 80 E5A N5 H43 SING N N 81 E5A O42 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 E5A SMILES ACDLabs 12.01 "C3(N(C(CCCCCOc1cc(ccc1)CC(C(CNCc2cc(ccc2)C(C)C)O)NC3=O)=O)C)C" E5A InChI InChI 1.03 "InChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1" E5A InChIKey InChI 1.03 FUURZWWGPRBEOS-QLCOJLISSA-N E5A SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c3)c1" E5A SMILES CACTVS 3.385 "CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCCC(=O)N(C)[CH](C)C(=O)N2)c3)c1" E5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C(=O)N[C@@H](Cc2cccc(c2)OCCCCCC(=O)N1C)[C@@H](CNCc3cccc(c3)C(C)C)O" E5A SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)NC(Cc2cccc(c2)OCCCCCC(=O)N1C)C(CNCc3cccc(c3)C(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 E5A "SYSTEMATIC NAME" ACDLabs 12.01 "(10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione" E5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(10~{S},13~{S})-9,10-dimethyl-13-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E5A "Create component" 2017-12-04 RCSB E5A "Initial release" 2020-06-03 RCSB ##