data_E7A # _chem_comp.id E7A _chem_comp.name "(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H36 N2 O5" _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 420.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7A _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 5QDD _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 E7A C2 C1 C 0 1 N N N 30.939 4.112 13.790 -2.440 -2.838 -1.734 C2 E7A 1 E7A C5 C2 C 0 1 N N R 31.951 4.928 14.584 -2.441 -3.184 -0.243 C5 E7A 2 E7A O7 O1 O 0 1 N N N 32.408 4.199 15.726 -3.599 -3.964 0.064 O7 E7A 3 E7A C15 C3 C 0 1 Y N N 28.051 6.658 17.733 0.937 0.735 -0.143 C15 E7A 4 E7A C18 C4 C 0 1 Y N N 25.786 6.062 18.339 3.321 0.942 -0.374 C18 E7A 5 E7A C13 C5 C 0 1 N N N 28.893 6.463 15.405 -0.086 -1.430 0.568 C13 E7A 6 E7A C14 C6 C 0 1 Y N N 27.794 6.311 16.410 1.089 -0.597 0.243 C14 E7A 7 E7A C17 C7 C 0 1 Y N N 27.047 6.516 18.687 2.054 1.508 -0.431 C17 E7A 8 E7A C20 C8 C 0 1 Y N N 25.511 5.740 17.010 3.479 -0.396 -0.015 C20 E7A 9 E7A C21 C9 C 0 1 Y N N 26.518 5.852 16.047 2.360 -1.165 0.296 C21 E7A 10 E7A C23 C10 C 0 1 N N N 24.156 5.200 16.655 4.827 -1.002 0.037 C23 E7A 11 E7A C26 C11 C 0 1 N N N 23.548 7.364 15.605 7.189 -0.910 0.629 C26 E7A 12 E7A C30 C12 C 0 1 N N N 21.962 5.475 15.638 5.695 1.131 0.835 C30 E7A 13 E7A C35 C13 C 0 1 N N N 28.651 7.200 20.356 0.743 3.282 -1.371 C35 E7A 14 E7A C38 C14 C 0 1 N N N 28.713 8.731 20.530 -0.086 4.084 -0.360 C38 E7A 15 E7A C41 C15 C 0 1 N N N 30.074 9.235 21.047 -1.474 4.357 -0.938 C41 E7A 16 E7A C44 C16 C 0 1 N N N 31.191 9.271 19.997 -2.536 3.991 0.100 C44 E7A 17 E7A C47 C17 C 0 1 N N N 30.823 10.010 18.724 -3.485 2.942 -0.488 C47 E7A 18 E7A C50 C18 C 0 1 N N N 32.006 10.404 17.866 -4.531 2.558 0.557 C50 E7A 19 E7A C53 C19 C 0 1 N N N 32.640 9.238 17.153 -4.880 1.078 0.421 C53 E7A 20 E7A C56 C20 C 0 1 N N R 31.720 8.510 16.190 -3.774 0.212 1.030 C56 E7A 21 E7A C58 C21 C 0 1 N N N 32.360 7.209 15.660 -3.771 -1.148 0.324 C58 E7A 22 E7A C61 C22 C 0 1 N N N 31.302 9.419 15.048 -4.054 0.018 2.521 C61 E7A 23 E7A C9 C23 C 0 1 N N S 31.342 6.290 14.975 -2.462 -1.892 0.582 C9 E7A 24 E7A N11 N1 N 0 1 N N N 30.144 6.152 15.822 -1.331 -1.028 0.185 N11 E7A 25 E7A N25 N2 N 0 1 N N N 23.287 5.989 16.002 5.873 -0.281 0.487 N25 E7A 26 E7A O1 O2 O 0 1 N N N 30.808 4.667 12.420 -2.298 -4.035 -2.501 O1 E7A 27 E7A O24 O3 O 0 1 N N N 23.878 4.057 16.968 4.992 -2.150 -0.327 O24 E7A 28 E7A O34 O4 O 0 1 N N N 27.300 6.826 19.996 1.933 2.823 -0.742 O34 E7A 29 E7A O65 O5 O 0 1 N N N 28.654 6.836 14.259 0.063 -2.455 1.212 O65 E7A 30 E7A H1 H1 H 0 1 N N N 29.962 4.151 14.295 -3.379 -2.349 -1.994 H1 E7A 31 E7A H2 H2 H 0 1 N N N 31.279 3.068 13.730 -1.609 -2.167 -1.950 H2 E7A 32 E7A H3 H3 H 0 1 N N N 32.808 5.128 13.924 -1.545 -3.755 -0.002 H3 E7A 33 E7A H4 H4 H 0 1 N N N 33.037 4.724 16.207 -4.436 -3.517 -0.126 H4 E7A 34 E7A H5 H5 H 0 1 N N N 29.022 7.035 18.018 -0.056 1.157 -0.202 H5 E7A 35 E7A H6 H6 H 0 1 N N N 25.019 5.958 19.093 4.191 1.540 -0.613 H6 E7A 36 E7A H7 H7 H 0 1 N N N 26.314 5.585 15.021 2.478 -2.202 0.578 H7 E7A 37 E7A H8 H8 H 0 1 N N N 24.561 7.652 15.922 7.284 -1.332 1.630 H8 E7A 38 E7A H9 H9 H 0 1 N N N 23.468 7.451 14.511 7.295 -1.702 -0.111 H9 E7A 39 E7A H10 H10 H 0 1 N N N 22.812 8.029 16.081 7.967 -0.162 0.476 H10 E7A 40 E7A H11 H11 H 0 1 N N N 21.865 4.434 15.981 5.796 1.741 -0.062 H11 E7A 41 E7A H12 H12 H 0 1 N N N 21.186 6.092 16.115 4.703 1.277 1.263 H12 E7A 42 E7A H13 H13 H 0 1 N N N 21.841 5.514 14.545 6.451 1.425 1.562 H13 E7A 43 E7A H14 H14 H 0 1 N N N 28.932 6.709 21.299 0.154 2.450 -1.751 H14 E7A 44 E7A H15 H15 H 0 1 N N N 29.345 6.890 19.561 1.000 3.937 -2.209 H15 E7A 45 E7A H16 H16 H 0 1 N N N 28.515 9.201 19.555 -0.179 3.510 0.560 H16 E7A 46 E7A H17 H17 H 0 1 N N N 27.935 9.032 21.247 0.419 5.027 -0.151 H17 E7A 47 E7A H18 H18 H 0 1 N N N 30.395 8.573 21.865 -1.554 5.416 -1.185 H18 E7A 48 E7A H19 H19 H 0 1 N N N 29.936 10.255 21.434 -1.622 3.767 -1.839 H19 E7A 49 E7A H20 H20 H 0 1 N N N 31.449 8.235 19.732 -2.067 3.583 0.993 H20 E7A 50 E7A H21 H21 H 0 1 N N N 32.067 9.765 20.442 -3.104 4.881 0.368 H21 E7A 51 E7A H22 H22 H 0 1 N N N 30.280 10.925 19.002 -3.980 3.354 -1.365 H22 E7A 52 E7A H23 H23 H 0 1 N N N 30.166 9.361 18.127 -2.915 2.059 -0.784 H23 E7A 53 E7A H24 H24 H 0 1 N N N 32.764 10.873 18.511 -4.141 2.773 1.553 H24 E7A 54 E7A H25 H25 H 0 1 N N N 31.665 11.130 17.113 -5.439 3.149 0.399 H25 E7A 55 E7A H26 H26 H 0 1 N N N 32.983 8.518 17.911 -5.820 0.871 0.933 H26 E7A 56 E7A H27 H27 H 0 1 N N N 33.505 9.612 16.585 -4.992 0.828 -0.638 H27 E7A 57 E7A H28 H28 H 0 1 N N N 30.812 8.228 16.743 -2.816 0.702 0.893 H28 E7A 58 E7A H29 H29 H 0 1 N N N 32.811 6.668 16.505 -4.613 -1.735 0.695 H29 E7A 59 E7A H30 H30 H 0 1 N N N 33.143 7.472 14.933 -3.884 -0.999 -0.754 H30 E7A 60 E7A H31 H31 H 0 1 N N N 30.850 10.336 15.455 -5.018 -0.475 2.649 H31 E7A 61 E7A H32 H32 H 0 1 N N N 32.185 9.681 14.446 -3.270 -0.598 2.961 H32 E7A 62 E7A H33 H33 H 0 1 N N N 30.568 8.899 14.415 -4.074 0.989 3.016 H33 E7A 63 E7A H34 H34 H 0 1 N N N 31.038 6.785 14.041 -2.386 -2.155 1.639 H34 E7A 64 E7A H35 H35 H 0 1 N N N 30.261 5.810 16.755 -1.460 -0.212 -0.333 H35 E7A 65 E7A H36 H36 H 0 1 N N N 30.176 4.155 11.929 -2.289 -3.891 -3.457 H36 E7A 66 # # 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 E7A O1 C2 SING N N 1 E7A C2 C5 SING N N 2 E7A O65 C13 DOUB N N 3 E7A C5 C9 SING N N 4 E7A C5 O7 SING N N 5 E7A C9 C58 SING N N 6 E7A C9 N11 SING N N 7 E7A C61 C56 SING N N 8 E7A C13 N11 SING N N 9 E7A C13 C14 SING N N 10 E7A C26 N25 SING N N 11 E7A C30 N25 SING N N 12 E7A C58 C56 SING N N 13 E7A N25 C23 SING N N 14 E7A C21 C14 DOUB Y N 15 E7A C21 C20 SING Y N 16 E7A C56 C53 SING N N 17 E7A C14 C15 SING Y N 18 E7A C23 O24 DOUB N N 19 E7A C23 C20 SING N N 20 E7A C20 C18 DOUB Y N 21 E7A C53 C50 SING N N 22 E7A C15 C17 DOUB Y N 23 E7A C50 C47 SING N N 24 E7A C18 C17 SING Y N 25 E7A C17 O34 SING N N 26 E7A C47 C44 SING N N 27 E7A O34 C35 SING N N 28 E7A C44 C41 SING N N 29 E7A C35 C38 SING N N 30 E7A C38 C41 SING N N 31 E7A C2 H1 SING N N 32 E7A C2 H2 SING N N 33 E7A C5 H3 SING N N 34 E7A O7 H4 SING N N 35 E7A C15 H5 SING N N 36 E7A C18 H6 SING N N 37 E7A C21 H7 SING N N 38 E7A C26 H8 SING N N 39 E7A C26 H9 SING N N 40 E7A C26 H10 SING N N 41 E7A C30 H11 SING N N 42 E7A C30 H12 SING N N 43 E7A C30 H13 SING N N 44 E7A C35 H14 SING N N 45 E7A C35 H15 SING N N 46 E7A C38 H16 SING N N 47 E7A C38 H17 SING N N 48 E7A C41 H18 SING N N 49 E7A C41 H19 SING N N 50 E7A C44 H20 SING N N 51 E7A C44 H21 SING N N 52 E7A C47 H22 SING N N 53 E7A C47 H23 SING N N 54 E7A C50 H24 SING N N 55 E7A C50 H25 SING N N 56 E7A C53 H26 SING N N 57 E7A C53 H27 SING N N 58 E7A C56 H28 SING N N 59 E7A C58 H29 SING N N 60 E7A C58 H30 SING N N 61 E7A C61 H31 SING N N 62 E7A C61 H32 SING N N 63 E7A C61 H33 SING N N 64 E7A C9 H34 SING N N 65 E7A N11 H35 SING N N 66 E7A O1 H36 SING N N 67 # # 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 E7A SMILES ACDLabs 12.01 "C(C(C1CC(CCCCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O" E7A InChI InChI 1.03 "InChI=1S/C23H36N2O5/c1-16-9-7-5-4-6-8-10-30-19-13-17(12-18(14-19)23(29)25(2)3)22(28)24-20(11-16)21(27)15-26/h12-14,16,20-21,26-27H,4-11,15H2,1-3H3,(H,24,28)/t16-,20+,21+/m1/s1" E7A InChIKey InChI 1.03 FIDGRIKGIUHGAW-CZAAIQMYSA-N E7A SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@@H](O)CO" E7A SMILES CACTVS 3.385 "C[CH]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[CH](C1)[CH](O)CO" E7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@H](CO)O" E7A SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)NC(C1)C(CO)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 E7A "SYSTEMATIC NAME" ACDLabs 12.01 "(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide" E7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(10~{R},12~{S})-12-[(1~{R})-1,2-bis(oxidanyl)ethyl]-~{N},~{N},10-trimethyl-14-oxidanylidene-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7A "Create component" 2017-12-04 RCSB E7A "Initial release" 2020-06-03 RCSB ##