data_E77 # _chem_comp.id E77 _chem_comp.name "(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N2 O6" _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 442.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E77 _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 5QDC _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 E77 C5 C1 C 0 1 N N R 32.210 4.745 14.553 1.653 0.479 0.633 C5 E77 1 E77 C13 C2 C 0 1 N N N 29.237 6.284 15.354 -0.845 2.538 0.241 C13 E77 2 E77 C15 C3 C 0 1 Y N N 28.387 6.596 17.681 -0.993 0.058 0.302 C15 E77 3 E77 C17 C4 C 0 1 Y N N 27.382 6.491 18.630 -1.724 -1.113 0.187 C17 E77 4 E77 C20 C5 C 0 1 Y N N 25.873 5.609 16.984 -3.701 0.162 -0.342 C20 E77 5 E77 C21 C6 C 0 1 Y N N 26.889 5.687 16.027 -2.973 1.342 -0.194 C21 E77 6 E77 C26 C7 C 0 1 N N N 23.859 7.248 15.713 -7.383 -0.728 -0.634 C26 E77 7 E77 C14 C8 C 0 1 Y N N 28.145 6.178 16.376 -1.610 1.294 0.110 C14 E77 8 E77 C18 C9 C 0 1 Y N N 26.128 6.005 18.295 -3.070 -1.068 -0.156 C18 E77 9 E77 C2 C10 C 0 1 N N N 31.132 3.975 13.810 0.595 0.442 1.738 C2 E77 10 E77 C23 C11 C 0 1 N N N 24.539 5.038 16.610 -5.136 0.214 -0.693 C23 E77 11 E77 C30 C12 C 0 1 N N N 22.328 5.308 15.615 -5.517 -1.668 0.806 C30 E77 12 E77 C35 C13 C 0 1 N N N 28.312 8.153 20.115 -0.044 -2.710 -0.391 C35 E77 13 E77 C38 C14 C 0 1 N N N 29.354 7.943 21.153 0.879 -3.653 0.379 C38 E77 14 E77 C41 C15 C 0 1 N N N 30.317 9.097 21.289 2.207 -2.953 0.670 C41 E77 15 E77 C44 C16 C 0 1 N N N 31.469 9.041 20.321 2.985 -2.748 -0.630 C44 E77 16 E77 C48 C17 C 0 1 Y N N 31.474 9.689 18.001 4.558 -0.973 -0.476 C48 E77 17 E77 C49 C18 C 0 1 Y N N 31.967 8.462 17.556 3.494 -0.103 -0.661 C49 E77 18 E77 C51 C19 C 0 1 Y N N 32.229 8.265 16.200 3.724 1.256 -0.765 C51 E77 19 E77 C52 C20 C 0 1 Y N N 31.976 9.304 15.317 5.018 1.744 -0.695 C52 E77 20 E77 C54 C21 C 0 1 Y N N 31.483 10.518 15.767 6.079 0.876 -0.516 C54 E77 21 E77 C56 C22 C 0 1 Y N N 31.231 10.720 17.112 5.852 -0.483 -0.401 C56 E77 22 E77 C58 C23 C 0 1 N N N 32.760 6.942 15.699 2.561 2.191 -0.961 C58 E77 23 E77 C9 C24 C 0 1 N N S 31.681 6.133 14.949 1.284 1.555 -0.390 C9 E77 24 E77 N11 N1 N 0 1 N N N 30.487 6.044 15.793 0.503 2.629 0.269 N11 E77 25 E77 N25 N2 N 0 1 N N N 23.634 5.836 16.009 -5.987 -0.701 -0.188 N25 E77 26 E77 O1 O1 O 0 1 N N N 30.912 4.541 12.499 -0.154 1.658 1.722 O1 E77 27 E77 O24 O2 O 0 1 N N N 24.313 3.865 16.841 -5.549 1.082 -1.437 O24 E77 28 E77 O34 O3 O 0 1 N N N 27.642 6.885 19.917 -1.133 -2.311 0.441 O34 E77 29 E77 O47 O4 O 0 1 N N N 31.182 10.003 19.298 4.311 -2.299 -0.338 O47 E77 30 E77 O61 O5 O 0 1 N N N 28.985 6.544 14.180 -1.475 3.573 0.328 O61 E77 31 E77 O7 O6 O 0 1 N N N 32.606 4.004 15.716 2.927 0.782 1.205 O7 E77 32 E77 H1 H1 H 0 1 N N N 33.073 4.879 13.884 1.698 -0.491 0.140 H1 E77 33 E77 H2 H2 H 0 1 N N N 29.351 6.999 17.953 0.059 0.013 0.543 H2 E77 34 E77 H3 H3 H 0 1 N N N 26.699 5.365 15.014 -3.464 2.296 -0.316 H3 E77 35 E77 H4 H4 H 0 1 N N N 24.866 7.538 16.049 -7.913 -1.529 -0.119 H4 E77 36 E77 H5 H5 H 0 1 N N N 23.773 7.414 14.629 -7.856 0.227 -0.404 H5 E77 37 E77 H6 H6 H 0 1 N N N 23.108 7.857 16.238 -7.417 -0.901 -1.709 H6 E77 38 E77 H7 H7 H 0 1 N N N 25.354 5.934 19.045 -3.627 -1.985 -0.278 H7 E77 39 E77 H8 H8 H 0 1 N N N 30.195 4.020 14.385 -0.077 -0.400 1.569 H8 E77 40 E77 H9 H9 H 0 1 N N N 31.446 2.926 13.703 1.083 0.328 2.705 H9 E77 41 E77 H10 H10 H 0 1 N N N 22.266 4.243 15.883 -5.072 -2.524 0.299 H10 E77 42 E77 H11 H11 H 0 1 N N N 21.535 5.864 16.137 -4.771 -1.198 1.447 H11 E77 43 E77 H12 H12 H 0 1 N N N 22.200 5.421 14.528 -6.358 -2.003 1.414 H12 E77 44 E77 H13 H13 H 0 1 N N N 28.778 8.484 19.175 0.517 -1.828 -0.702 H13 E77 45 E77 H14 H14 H 0 1 N N N 27.591 8.911 20.453 -0.430 -3.221 -1.273 H14 E77 46 E77 H15 H15 H 0 1 N N N 28.854 7.792 22.121 0.405 -3.937 1.319 H15 E77 47 E77 H16 H16 H 0 1 N N N 29.927 7.041 20.892 1.064 -4.547 -0.217 H16 E77 48 E77 H17 H17 H 0 1 N N N 30.722 9.093 22.312 2.012 -1.985 1.132 H17 E77 49 E77 H18 H18 H 0 1 N N N 29.764 10.033 21.118 2.798 -3.567 1.350 H18 E77 50 E77 H19 H19 H 0 1 N N N 31.552 8.034 19.885 3.034 -3.690 -1.176 H19 E77 51 E77 H20 H20 H 0 1 N N N 32.409 9.297 20.832 2.478 -2.001 -1.241 H20 E77 52 E77 H21 H21 H 0 1 N N N 32.146 7.664 18.262 2.487 -0.487 -0.723 H21 E77 53 E77 H22 H22 H 0 1 N N N 32.166 9.165 14.263 5.198 2.805 -0.781 H22 E77 54 E77 H23 H23 H 0 1 N N N 31.294 11.314 15.062 7.087 1.261 -0.465 H23 E77 55 E77 H24 H24 H 0 1 N N N 30.850 11.668 17.462 6.680 -1.160 -0.252 H24 E77 56 E77 H25 H25 H 0 1 N N N 33.113 6.353 16.558 2.760 3.131 -0.446 H25 E77 57 E77 H26 H26 H 0 1 N N N 33.600 7.133 15.015 2.426 2.383 -2.026 H26 E77 58 E77 H27 H27 H 0 1 N N N 31.428 6.677 14.027 0.698 1.113 -1.196 H27 E77 59 E77 H28 H28 H 0 1 N N N 30.608 5.790 16.753 0.945 3.373 0.706 H28 E77 60 E77 H29 H29 H 0 1 N N N 30.236 4.047 12.050 -0.891 1.675 2.348 H29 E77 61 E77 H30 H30 H 0 1 N N N 33.280 4.483 16.183 3.647 0.823 0.561 H30 E77 62 # # 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 E77 O1 C2 SING N N 1 E77 C2 C5 SING N N 2 E77 O61 C13 DOUB N N 3 E77 C5 C9 SING N N 4 E77 C5 O7 SING N N 5 E77 C9 C58 SING N N 6 E77 C9 N11 SING N N 7 E77 C52 C54 DOUB Y N 8 E77 C52 C51 SING Y N 9 E77 C13 N11 SING N N 10 E77 C13 C14 SING N N 11 E77 C30 N25 SING N N 12 E77 C58 C51 SING N N 13 E77 C26 N25 SING N N 14 E77 C54 C56 SING Y N 15 E77 N25 C23 SING N N 16 E77 C21 C14 DOUB Y N 17 E77 C21 C20 SING Y N 18 E77 C51 C49 DOUB Y N 19 E77 C14 C15 SING Y N 20 E77 C23 O24 DOUB N N 21 E77 C23 C20 SING N N 22 E77 C20 C18 DOUB Y N 23 E77 C56 C48 DOUB Y N 24 E77 C49 C48 SING Y N 25 E77 C15 C17 DOUB Y N 26 E77 C48 O47 SING N N 27 E77 C18 C17 SING Y N 28 E77 C17 O34 SING N N 29 E77 O47 C44 SING N N 30 E77 O34 C35 SING N N 31 E77 C35 C38 SING N N 32 E77 C44 C41 SING N N 33 E77 C38 C41 SING N N 34 E77 C5 H1 SING N N 35 E77 C15 H2 SING N N 36 E77 C21 H3 SING N N 37 E77 C26 H4 SING N N 38 E77 C26 H5 SING N N 39 E77 C26 H6 SING N N 40 E77 C18 H7 SING N N 41 E77 C2 H8 SING N N 42 E77 C2 H9 SING N N 43 E77 C30 H10 SING N N 44 E77 C30 H11 SING N N 45 E77 C30 H12 SING N N 46 E77 C35 H13 SING N N 47 E77 C35 H14 SING N N 48 E77 C38 H15 SING N N 49 E77 C38 H16 SING N N 50 E77 C41 H17 SING N N 51 E77 C41 H18 SING N N 52 E77 C44 H19 SING N N 53 E77 C44 H20 SING N N 54 E77 C49 H21 SING N N 55 E77 C52 H22 SING N N 56 E77 C54 H23 SING N N 57 E77 C56 H24 SING N N 58 E77 C58 H25 SING N N 59 E77 C58 H26 SING N N 60 E77 C9 H27 SING N N 61 E77 N11 H28 SING N N 62 E77 O1 H29 SING N N 63 E77 O7 H30 SING N N 64 # # 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 E77 SMILES ACDLabs 12.01 "C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO" E77 InChI InChI 1.03 "InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1" E77 InChIKey InChI 1.03 YKCXDIPNOWOCAE-VXKWHMMOSA-N E77 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@@H](O)CO)c3" E77 SMILES CACTVS 3.385 "CN(C)C(=O)c1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c2)c1)[CH](O)CO)c3" E77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)C[C@H](NC2=O)[C@H](CO)O" E77 SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C(=O)c1cc2cc(c1)OCCCCOc3cccc(c3)CC(NC2=O)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 E77 "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide" E77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-4-[(1~{R})-1,2-bis(oxidanyl)ethyl]-~{N},~{N}-dimethyl-2-oxidanylidene-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaene-19-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 E77 "Create component" 2017-12-04 RCSB E77 "Initial release" 2020-06-03 RCSB ##