data_E61 # _chem_comp.id E61 _chem_comp.name "(10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H47 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 525.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E61 _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 5QD1 _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 E61 C3 C1 C 0 1 N N S 31.607 6.116 14.704 0.905 -2.014 -1.820 C3 E61 1 E61 C5 C2 C 0 1 N N N 32.654 7.032 15.334 1.751 -3.264 -1.661 C5 E61 2 E61 C8 C3 C 0 1 N N S 32.024 8.325 15.865 2.175 -3.626 -0.246 C8 E61 3 E61 C10 C4 C 0 1 N N N 32.962 9.054 16.834 3.574 -4.253 -0.316 C10 E61 4 E61 O16 O1 O 0 1 N N N 31.206 9.900 18.273 5.083 -2.935 1.041 O16 E61 5 E61 C13 C5 C 0 1 N N N 32.343 10.284 17.509 4.319 -4.141 1.010 C13 E61 6 E61 C17 C6 C 0 1 N N N 31.537 9.371 19.562 5.271 -2.380 2.343 C17 E61 7 E61 C20 C7 C 0 1 N N N 30.358 9.599 20.502 6.050 -1.068 2.230 C20 E61 8 E61 C23 C8 C 0 1 N N N 29.052 8.971 19.999 5.075 0.102 2.071 C23 E61 9 E61 C26 C9 C 0 1 N N N 28.980 7.412 20.212 5.495 0.950 0.872 C26 E61 10 E61 C31 C10 C 0 1 Y N N 27.420 6.525 18.486 3.662 2.457 0.238 C31 E61 11 E61 C32 C11 C 0 1 Y N N 28.418 6.554 17.511 3.004 1.377 -0.317 C32 E61 12 E61 C34 C12 C 0 1 Y N N 28.119 6.212 16.188 1.820 1.572 -1.035 C34 E61 13 E61 C35 C13 C 0 1 Y N N 26.813 5.880 15.836 1.316 2.863 -1.194 C35 E61 14 E61 C37 C14 C 0 1 Y N N 25.803 5.859 16.801 1.984 3.937 -0.639 C37 E61 15 E61 C38 C15 C 0 1 Y N N 26.119 6.177 18.121 3.150 3.740 0.076 C38 E61 16 E61 C40 C16 C 0 1 N N N 24.389 5.487 16.419 1.439 5.330 -0.817 C40 E61 17 E61 C44 C17 C 0 1 N N N 22.738 4.186 17.545 -0.029 6.940 0.184 C44 E61 18 E61 C48 C18 C 0 1 N N N 29.197 6.250 15.150 1.106 0.414 -1.621 C48 E61 19 E61 C50 C19 C 0 1 N N N 31.585 9.227 14.714 2.182 -2.448 0.716 C50 E61 20 E61 C54 C20 C 0 1 N N R 32.223 4.729 14.450 -0.388 -2.092 -1.016 C54 E61 21 E61 C58 C21 C 0 1 N N N 31.328 3.816 13.611 -1.267 -0.884 -1.347 C58 E61 22 E61 C63 C22 C 0 1 N N N 31.479 1.686 12.383 -3.514 0.005 -1.185 C63 E61 23 E61 C66 C23 C 0 1 Y N N 31.306 2.411 11.054 -4.909 -0.289 -0.696 C66 E61 24 E61 C67 C24 C 0 1 Y N N 32.414 2.792 10.297 -5.279 0.063 0.588 C67 E61 25 E61 C69 C25 C 0 1 Y N N 32.279 3.466 9.085 -6.558 -0.207 1.037 C69 E61 26 E61 C70 C26 C 0 1 Y N N 31.006 3.752 8.624 -7.467 -0.829 0.201 C70 E61 27 E61 C72 C27 C 0 1 Y N N 29.890 3.380 9.362 -7.097 -1.180 -1.084 C72 E61 28 E61 C74 C28 C 0 1 Y N N 30.039 2.711 10.567 -5.819 -0.906 -1.534 C74 E61 29 E61 C76 C29 C 0 1 N N N 33.501 3.861 8.257 -6.962 0.176 2.437 C76 E61 30 E61 C78 C30 C 0 1 N N N 34.674 2.915 8.478 -8.139 1.153 2.379 C78 E61 31 E61 C82 C31 C 0 1 N N N 33.937 5.298 8.483 -7.377 -1.077 3.210 C82 E61 32 E61 N1 N1 N 0 1 N N N 30.453 6.056 15.580 1.691 -0.811 -1.516 N1 E61 33 E61 N29 N2 N 0 1 N N N 27.713 6.848 19.802 4.863 2.287 0.963 N29 E61 34 E61 N61 N3 N 0 1 N N N 32.059 2.544 13.437 -2.638 -1.136 -0.883 N61 E61 35 E61 O43 O2 O 0 1 N N N 24.034 4.202 16.943 0.547 5.634 0.257 O43 E61 36 E61 O49 O3 O 0 1 N N N 28.931 6.436 13.968 0.045 0.578 -2.189 O49 E61 37 E61 O56 O4 O 0 1 N N N 33.450 4.902 13.741 -1.084 -3.294 -1.348 O56 E61 38 E61 H1 H1 H 0 1 N N N 31.309 6.544 13.735 0.614 -1.948 -2.891 H1 E61 39 E61 H2 H2 H 0 1 N N N 33.138 6.502 16.168 1.193 -4.117 -2.083 H2 E61 40 E61 H3 H3 H 0 1 N N N 33.408 7.287 14.575 2.655 -3.157 -2.281 H3 E61 41 E61 H4 H4 H 0 1 N N N 31.122 8.045 16.428 1.486 -4.392 0.142 H4 E61 42 E61 H5 H5 H 0 1 N N N 33.264 8.346 17.620 3.475 -5.307 -0.589 H5 E61 43 E61 H6 H6 H 0 1 N N N 33.851 9.380 16.273 4.148 -3.746 -1.096 H6 E61 44 E61 H7 H7 H 0 1 N N N 33.087 10.749 18.172 3.646 -4.199 1.857 H7 E61 45 E61 H8 H8 H 0 1 N N N 32.037 11.007 16.738 5.020 -4.987 1.086 H8 E61 46 E61 H9 H9 H 0 1 N N N 31.741 8.293 19.479 4.305 -2.191 2.808 H9 E61 47 E61 H10 H10 H 0 1 N N N 32.428 9.883 19.955 5.836 -3.082 2.958 H10 E61 48 E61 H11 H11 H 0 1 N N N 30.602 9.161 21.481 6.649 -0.922 3.129 H11 E61 49 E61 H12 H12 H 0 1 N N N 30.204 10.683 20.613 6.708 -1.111 1.360 H12 E61 50 E61 H13 H13 H 0 1 N N N 28.957 9.180 18.923 4.067 -0.279 1.916 H13 E61 51 E61 H14 H14 H 0 1 N N N 28.213 9.435 20.538 5.097 0.714 2.973 H14 E61 52 E61 H15 H15 H 0 1 N N N 29.132 7.196 21.280 6.584 1.066 0.883 H15 E61 53 E61 H16 H16 H 0 1 N N N 29.781 6.940 19.625 5.207 0.454 -0.053 H16 E61 54 E61 H17 H17 H 0 1 N N N 29.424 6.841 17.779 3.398 0.379 -0.193 H17 E61 55 E61 H18 H18 H 0 1 N N N 26.579 5.637 14.810 0.406 3.025 -1.753 H18 E61 56 E61 H19 H19 H 0 1 N N N 25.344 6.154 18.873 3.668 4.582 0.511 H19 E61 57 E61 H20 H20 H 0 1 N N N 23.698 6.242 16.821 2.262 6.045 -0.819 H20 E61 58 E61 H21 H21 H 0 1 N N N 24.308 5.463 15.322 0.902 5.392 -1.764 H21 E61 59 E61 H22 H22 H 0 1 N N N 22.523 3.177 17.927 -0.596 7.036 -0.742 H22 E61 60 E61 H23 H23 H 0 1 N N N 22.711 4.906 18.376 -0.693 7.093 1.034 H23 E61 61 E61 H24 H24 H 0 1 N N N 21.982 4.463 16.795 0.764 7.688 0.203 H24 E61 62 E61 H25 H25 H 0 1 N N N 31.137 10.147 15.118 1.162 -2.094 0.864 H25 E61 63 E61 H26 H26 H 0 1 N N N 32.458 9.485 14.097 2.600 -2.762 1.672 H26 E61 64 E61 H27 H27 H 0 1 N N N 30.843 8.699 14.097 2.789 -1.643 0.301 H27 E61 65 E61 H28 H28 H 0 1 N N N 32.411 4.245 15.420 -0.154 -2.089 0.049 H28 E61 66 E61 H29 H29 H 0 1 N N N 31.130 4.276 12.632 -0.872 0.001 -0.849 H29 E61 67 E61 H30 H30 H 0 1 N N N 30.376 3.637 14.131 -1.272 -0.723 -2.425 H30 E61 68 E61 H31 H31 H 0 1 N N N 30.493 1.333 12.721 -3.534 0.172 -2.262 H31 E61 69 E61 H32 H32 H 0 1 N N N 32.144 0.823 12.228 -3.134 0.896 -0.686 H32 E61 70 E61 H33 H33 H 0 1 N N N 33.404 2.558 10.660 -4.569 0.549 1.241 H33 E61 71 E61 H34 H34 H 0 1 N N N 30.880 4.268 7.684 -8.466 -1.040 0.552 H34 E61 72 E61 H35 H35 H 0 1 N N N 28.901 3.613 8.995 -7.807 -1.667 -1.736 H35 E61 73 E61 H36 H36 H 0 1 N N N 29.165 2.421 11.131 -5.530 -1.181 -2.537 H36 E61 74 E61 H37 H37 H 0 1 N N N 33.213 3.774 7.199 -6.120 0.651 2.941 H37 E61 75 E61 H38 H38 H 0 1 N N N 34.346 1.878 8.312 -8.431 1.430 3.392 H38 E61 76 E61 H39 H39 H 0 1 N N N 35.482 3.162 7.773 -7.843 2.046 1.829 H39 E61 77 E61 H40 H40 H 0 1 N N N 35.042 3.022 9.509 -8.981 0.678 1.876 H40 E61 78 E61 H41 H41 H 0 1 N N N 33.082 5.971 8.321 -8.219 -1.553 2.706 H41 E61 79 E61 H42 H42 H 0 1 N N N 34.303 5.412 9.514 -6.539 -1.773 3.250 H42 E61 80 E61 H43 H43 H 0 1 N N N 34.742 5.552 7.778 -7.669 -0.800 4.222 H43 E61 81 E61 H44 H44 H 0 1 N N N 30.600 5.861 16.550 2.641 -0.874 -1.287 H44 E61 82 E61 H45 H45 H 0 1 N N N 27.014 7.505 20.086 5.250 3.008 1.492 H45 E61 83 E61 H46 H46 H 0 1 N N N 32.039 2.044 14.303 -2.653 -1.352 0.102 H46 E61 84 E61 H48 H48 H 0 1 N N N 34.028 5.467 14.240 -1.324 -3.364 -2.282 H48 E61 85 # # 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 E61 C76 C78 SING N N 1 E61 C76 C82 SING N N 2 E61 C76 C69 SING N N 3 E61 C70 C69 DOUB Y N 4 E61 C70 C72 SING Y N 5 E61 C69 C67 SING Y N 6 E61 C72 C74 DOUB Y N 7 E61 C67 C66 DOUB Y N 8 E61 C74 C66 SING Y N 9 E61 C66 C63 SING N N 10 E61 C63 N61 SING N N 11 E61 N61 C58 SING N N 12 E61 C58 C54 SING N N 13 E61 O56 C54 SING N N 14 E61 O49 C48 DOUB N N 15 E61 C54 C3 SING N N 16 E61 C3 C5 SING N N 17 E61 C3 N1 SING N N 18 E61 C50 C8 SING N N 19 E61 C48 N1 SING N N 20 E61 C48 C34 SING N N 21 E61 C5 C8 SING N N 22 E61 C35 C34 DOUB Y N 23 E61 C35 C37 SING Y N 24 E61 C8 C10 SING N N 25 E61 C34 C32 SING Y N 26 E61 C40 C37 SING N N 27 E61 C40 O43 SING N N 28 E61 C37 C38 DOUB Y N 29 E61 C10 C13 SING N N 30 E61 O43 C44 SING N N 31 E61 C13 O16 SING N N 32 E61 C32 C31 DOUB Y N 33 E61 C38 C31 SING Y N 34 E61 O16 C17 SING N N 35 E61 C31 N29 SING N N 36 E61 C17 C20 SING N N 37 E61 N29 C26 SING N N 38 E61 C23 C26 SING N N 39 E61 C23 C20 SING N N 40 E61 C3 H1 SING N N 41 E61 C5 H2 SING N N 42 E61 C5 H3 SING N N 43 E61 C8 H4 SING N N 44 E61 C10 H5 SING N N 45 E61 C10 H6 SING N N 46 E61 C13 H7 SING N N 47 E61 C13 H8 SING N N 48 E61 C17 H9 SING N N 49 E61 C17 H10 SING N N 50 E61 C20 H11 SING N N 51 E61 C20 H12 SING N N 52 E61 C23 H13 SING N N 53 E61 C23 H14 SING N N 54 E61 C26 H15 SING N N 55 E61 C26 H16 SING N N 56 E61 C32 H17 SING N N 57 E61 C35 H18 SING N N 58 E61 C38 H19 SING N N 59 E61 C40 H20 SING N N 60 E61 C40 H21 SING N N 61 E61 C44 H22 SING N N 62 E61 C44 H23 SING N N 63 E61 C44 H24 SING N N 64 E61 C50 H25 SING N N 65 E61 C50 H26 SING N N 66 E61 C50 H27 SING N N 67 E61 C54 H28 SING N N 68 E61 C58 H29 SING N N 69 E61 C58 H30 SING N N 70 E61 C63 H31 SING N N 71 E61 C63 H32 SING N N 72 E61 C67 H33 SING N N 73 E61 C70 H34 SING N N 74 E61 C72 H35 SING N N 75 E61 C74 H36 SING N N 76 E61 C76 H37 SING N N 77 E61 C78 H38 SING N N 78 E61 C78 H39 SING N N 79 E61 C78 H40 SING N N 80 E61 C82 H41 SING N N 81 E61 C82 H42 SING N N 82 E61 C82 H43 SING N N 83 E61 N1 H44 SING N N 84 E61 N29 H45 SING N N 85 E61 N61 H46 SING N N 86 E61 O56 H48 SING N N 87 # # 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 E61 SMILES ACDLabs 12.01 "C2(CC(CCOCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C)O" E61 InChI InChI 1.03 "InChI=1S/C31H47N3O4/c1-22(2)26-9-7-8-24(15-26)19-32-20-30(35)29-14-23(3)10-13-38-12-6-5-11-33-28-17-25(21-37-4)16-27(18-28)31(36)34-29/h7-9,15-18,22-23,29-30,32-33,35H,5-6,10-14,19-21H2,1-4H3,(H,34,36)/t23-,29+,30-/m1/s1" E61 InChIKey InChI 1.03 IFMINNXVEWATNC-GOQOSDJISA-N E61 SMILES_CANONICAL CACTVS 3.385 "COCc1cc2NCCCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C" E61 SMILES CACTVS 3.385 "COCc1cc2NCCCCOCC[CH](C)C[CH](NC(=O)c(c1)c2)[CH](O)CNCc3cccc(c3)C(C)C" E61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCOCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC" E61 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCOCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC" # # 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 E61 "SYSTEMATIC NAME" ACDLabs 12.01 "(10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one" E61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(10~{S},12~{S})-17-(methoxymethyl)-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E61 "Create component" 2017-12-04 RCSB E61 "Initial release" 2020-06-03 RCSB ##