data_E5D # _chem_comp.id E5D _chem_comp.name "(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H45 N3 O3" _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 507.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E5D _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 5QCX _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 E5D C1 C1 C 0 1 N N N 29.990 7.349 21.549 -3.345 3.931 -1.383 C1 E5D 1 E5D C2 C2 C 0 1 N N N 28.820 8.262 21.126 -3.299 2.402 -1.360 C2 E5D 2 E5D C4 C3 C 0 1 N N N 28.792 8.986 18.753 -5.645 1.586 -1.963 C4 E5D 3 E5D C5 C4 C 0 1 N N N 30.282 9.078 18.503 -5.650 0.069 -2.222 C5 E5D 4 E5D C6 C5 C 0 1 N N N 30.604 10.122 17.442 -4.242 -0.489 -2.005 C6 E5D 5 E5D C8 C6 C 0 1 N N N 32.503 8.662 16.545 -3.424 -2.618 -0.987 C8 E5D 6 E5D C10 C7 C 0 1 N N N 31.443 8.811 14.258 -1.313 -2.077 -2.258 C10 E5D 7 E5D C11 C8 C 0 1 N N N 32.346 6.595 15.076 -1.260 -3.753 -0.362 C11 E5D 8 E5D C12 C9 C 0 1 N N S 31.330 5.632 14.492 -0.512 -2.792 0.548 C12 E5D 9 E5D N13 N1 N 0 1 N N N 30.162 5.607 15.360 -1.206 -1.513 0.724 N13 E5D 10 E5D C18 C10 C 0 1 Y N N 27.228 6.449 18.188 -3.785 1.618 1.309 C18 E5D 11 E5D C14 C11 C 0 1 N N N 28.915 5.754 14.896 -0.956 -0.789 1.867 C14 E5D 12 E5D C16 C12 C 0 1 Y N N 27.831 5.833 15.920 -1.826 0.404 2.046 C16 E5D 13 E5D C17 C13 C 0 1 Y N N 28.191 6.274 17.195 -2.934 0.525 1.209 C17 E5D 14 E5D C19 C14 C 0 1 Y N N 25.903 6.117 17.915 -3.530 2.591 2.275 C19 E5D 15 E5D C20 C15 C 0 1 Y N N 25.536 5.694 16.648 -2.431 2.468 3.108 C20 E5D 16 E5D C21 C16 C 0 1 Y N N 26.493 5.562 15.647 -1.579 1.381 3.003 C21 E5D 17 E5D C22 C17 C 0 1 N N N 27.652 6.848 19.573 -4.924 1.706 0.367 C22 E5D 18 E5D C24 C18 C 0 1 N N R 31.935 4.241 14.271 0.924 -2.572 0.055 C24 E5D 19 E5D C26 C19 C 0 1 N N N 31.011 3.380 13.399 1.644 -1.602 0.994 C26 E5D 20 E5D C28 C20 C 0 1 N N N 31.035 1.312 12.059 3.698 -0.367 1.335 C28 E5D 21 E5D C29 C21 C 0 1 Y N N 30.962 2.052 10.732 5.058 -0.080 0.753 C29 E5D 22 E5D C30 C22 C 0 1 Y N N 32.125 2.448 10.075 5.227 0.977 -0.121 C30 E5D 23 E5D C31 C23 C 0 1 Y N N 32.086 3.125 8.862 6.474 1.241 -0.655 C31 E5D 24 E5D C32 C24 C 0 1 Y N N 30.852 3.415 8.300 7.553 0.447 -0.315 C32 E5D 25 E5D C33 C25 C 0 1 Y N N 29.682 3.037 8.940 7.385 -0.610 0.560 C33 E5D 26 E5D C34 C26 C 0 1 Y N N 29.737 2.361 10.149 6.139 -0.871 1.098 C34 E5D 27 E5D C35 C27 C 0 1 N N N 33.372 3.540 8.158 6.658 2.393 -1.609 C35 E5D 28 E5D C36 C28 C 0 1 N N N 33.730 4.981 8.451 7.673 3.379 -1.028 C36 E5D 29 E5D C37 C29 C 0 1 N N N 34.534 2.644 8.508 7.168 1.867 -2.952 C37 E5D 30 E5D C7 C30 C 0 1 N N N 32.012 10.068 16.898 -4.233 -2.012 -2.137 C7 E5D 31 E5D C9 C31 C 0 1 N N R 31.686 7.924 15.487 -2.079 -3.137 -1.478 C9 E5D 32 E5D N27 N2 N 0 1 N N N 31.684 2.093 13.132 2.977 -1.298 0.457 N27 E5D 33 E5D N3 N3 N 0 1 N N N 28.393 7.980 19.757 -4.612 1.878 -0.948 N3 E5D 34 E5D O15 O1 O 0 1 N N N 28.673 5.856 13.696 -0.104 -1.104 2.675 O15 E5D 35 E5D O23 O2 O 0 1 N N N 27.378 6.112 20.499 -6.086 1.627 0.756 O23 E5D 36 E5D O25 O3 O 0 1 N N N 33.191 4.406 13.611 1.618 -3.821 0.038 O25 E5D 37 E5D H1 H1 H 0 1 N N N 30.286 7.586 22.581 -3.588 4.303 -0.388 H1 E5D 38 E5D H2 H2 H 0 1 N N N 29.674 6.297 21.491 -2.373 4.319 -1.688 H2 E5D 39 E5D H3 H3 H 0 1 N N N 30.844 7.512 20.876 -4.106 4.262 -2.090 H3 E5D 40 E5D H4 H4 H 0 1 N N N 29.143 9.311 21.191 -3.056 2.031 -2.356 H4 E5D 41 E5D H5 H5 H 0 1 N N N 27.972 8.096 21.807 -2.538 2.072 -0.654 H5 E5D 42 E5D H6 H6 H 0 1 N N N 28.441 9.970 19.097 -5.431 2.126 -2.890 H6 E5D 43 E5D H7 H7 H 0 1 N N N 28.301 8.734 17.802 -6.625 1.897 -1.588 H7 E5D 44 E5D H8 H8 H 0 1 N N N 30.649 8.098 18.164 -6.354 -0.421 -1.547 H8 E5D 45 E5D H9 H9 H 0 1 N N N 30.786 9.354 19.441 -5.966 -0.121 -3.253 H9 E5D 46 E5D H10 H10 H 0 1 N N N 30.447 11.117 17.884 -3.565 -0.063 -2.746 H10 E5D 47 E5D H11 H11 H 0 1 N N N 29.908 9.980 16.602 -3.908 -0.229 -1.000 H11 E5D 48 E5D H12 H12 H 0 1 N N N 32.490 8.058 17.464 -3.292 -1.875 -0.207 H12 E5D 49 E5D H13 H13 H 0 1 N N N 33.536 8.747 16.177 -3.994 -3.453 -0.558 H13 E5D 50 E5D H14 H14 H 0 1 N N N 30.972 9.754 14.573 -0.425 -2.525 -2.704 H14 E5D 51 E5D H15 H15 H 0 1 N N N 32.403 9.027 13.767 -1.950 -1.672 -3.043 H15 E5D 52 E5D H16 H16 H 0 1 N N N 30.780 8.287 13.553 -1.014 -1.275 -1.583 H16 E5D 53 E5D H17 H17 H 0 1 N N N 32.807 6.135 15.962 -0.532 -4.450 -0.812 H17 E5D 54 E5D H18 H18 H 0 1 N N N 33.121 6.798 14.323 -1.926 -4.381 0.255 H18 E5D 55 E5D H19 H19 H 0 1 N N N 31.026 6.021 13.509 -0.435 -3.269 1.548 H19 E5D 56 E5D H20 H20 H 0 1 N N N 30.296 5.475 16.342 -1.799 -1.148 0.054 H20 E5D 57 E5D H21 H21 H 0 1 N N N 29.228 6.482 17.415 -3.149 -0.255 0.494 H21 E5D 58 E5D H22 H22 H 0 1 N N N 25.159 6.190 18.694 -4.187 3.443 2.355 H22 E5D 59 E5D H23 H23 H 0 1 N N N 24.502 5.466 16.436 -2.227 3.236 3.842 H23 E5D 60 E5D H24 H24 H 0 1 N N N 26.198 5.249 14.657 -0.725 1.290 3.656 H24 E5D 61 E5D H25 H25 H 0 1 N N N 32.072 3.749 15.245 0.903 -2.155 -0.952 H25 E5D 62 E5D H26 H26 H 0 1 N N N 30.809 3.897 12.449 1.066 -0.681 1.076 H26 E5D 63 E5D H27 H27 H 0 1 N N N 30.063 3.200 13.928 1.744 -2.057 1.979 H27 E5D 64 E5D H28 H28 H 0 1 N N N 30.011 1.066 12.378 3.813 -0.814 2.323 H28 E5D 65 E5D H29 H29 H 0 1 N N N 31.606 0.384 11.909 3.135 0.562 1.420 H29 E5D 66 E5D H30 H30 H 0 1 N N N 33.083 2.223 10.520 4.383 1.597 -0.387 H30 E5D 67 E5D H31 H31 H 0 1 N N N 30.802 3.939 7.357 8.528 0.652 -0.733 H31 E5D 68 E5D H32 H32 H 0 1 N N N 28.725 3.270 8.496 8.228 -1.231 0.826 H32 E5D 69 E5D H33 H33 H 0 1 N N N 28.821 2.072 10.643 6.008 -1.696 1.782 H33 E5D 70 E5D H34 H34 H 0 1 N N N 33.199 3.454 7.075 5.703 2.898 -1.756 H34 E5D 71 E5D H35 H35 H 0 1 N N N 32.880 5.630 8.194 7.805 4.213 -1.718 H35 E5D 72 E5D H36 H36 H 0 1 N N N 33.965 5.090 9.520 7.309 3.754 -0.072 H36 E5D 73 E5D H37 H37 H 0 1 N N N 34.606 5.270 7.852 8.627 2.874 -0.882 H37 E5D 74 E5D H38 H38 H 0 1 N N N 34.269 1.598 8.293 6.445 1.164 -3.366 H38 E5D 75 E5D H39 H39 H 0 1 N N N 35.411 2.930 7.909 7.301 2.700 -3.642 H39 E5D 76 E5D H40 H40 H 0 1 N N N 34.770 2.750 9.577 8.123 1.361 -2.805 H40 E5D 77 E5D H41 H41 H 0 1 N N N 32.689 10.488 17.656 -5.259 -2.386 -2.089 H41 E5D 78 E5D H42 H42 H 0 1 N N N 32.052 10.685 15.988 -3.805 -2.294 -3.096 H42 E5D 79 E5D H43 H43 H 0 1 N N N 30.706 7.687 15.926 -2.310 -3.956 -2.200 H43 E5D 80 E5D H44 H44 H 0 1 N N N 31.676 1.549 13.971 2.914 -0.935 -0.482 H44 E5D 81 E5D H46 H46 H 0 1 N N N 33.765 4.939 14.149 1.676 -4.251 0.902 H46 E5D 82 # # 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 E5D C35 C36 SING N N 1 E5D C35 C37 SING N N 2 E5D C35 C31 SING N N 3 E5D C32 C31 DOUB Y N 4 E5D C32 C33 SING Y N 5 E5D C31 C30 SING Y N 6 E5D C33 C34 DOUB Y N 7 E5D C30 C29 DOUB Y N 8 E5D C34 C29 SING Y N 9 E5D C29 C28 SING N N 10 E5D C28 N27 SING N N 11 E5D N27 C26 SING N N 12 E5D C26 C24 SING N N 13 E5D O25 C24 SING N N 14 E5D O15 C14 DOUB N N 15 E5D C10 C9 SING N N 16 E5D C24 C12 SING N N 17 E5D C12 C11 SING N N 18 E5D C12 N13 SING N N 19 E5D C14 N13 SING N N 20 E5D C14 C16 SING N N 21 E5D C11 C9 SING N N 22 E5D C9 C8 SING N N 23 E5D C21 C16 DOUB Y N 24 E5D C21 C20 SING Y N 25 E5D C16 C17 SING Y N 26 E5D C8 C7 SING N N 27 E5D C20 C19 DOUB Y N 28 E5D C7 C6 SING N N 29 E5D C17 C18 DOUB Y N 30 E5D C6 C5 SING N N 31 E5D C19 C18 SING Y N 32 E5D C18 C22 SING N N 33 E5D C5 C4 SING N N 34 E5D C4 N3 SING N N 35 E5D C22 N3 SING N N 36 E5D C22 O23 DOUB N N 37 E5D N3 C2 SING N N 38 E5D C2 C1 SING N N 39 E5D C1 H1 SING N N 40 E5D C1 H2 SING N N 41 E5D C1 H3 SING N N 42 E5D C2 H4 SING N N 43 E5D C2 H5 SING N N 44 E5D C4 H6 SING N N 45 E5D C4 H7 SING N N 46 E5D C5 H8 SING N N 47 E5D C5 H9 SING N N 48 E5D C6 H10 SING N N 49 E5D C6 H11 SING N N 50 E5D C8 H12 SING N N 51 E5D C8 H13 SING N N 52 E5D C10 H14 SING N N 53 E5D C10 H15 SING N N 54 E5D C10 H16 SING N N 55 E5D C11 H17 SING N N 56 E5D C11 H18 SING N N 57 E5D C12 H19 SING N N 58 E5D N13 H20 SING N N 59 E5D C17 H21 SING N N 60 E5D C19 H22 SING N N 61 E5D C20 H23 SING N N 62 E5D C21 H24 SING N N 63 E5D C24 H25 SING N N 64 E5D C26 H26 SING N N 65 E5D C26 H27 SING N N 66 E5D C28 H28 SING N N 67 E5D C28 H29 SING N N 68 E5D C30 H30 SING N N 69 E5D C32 H31 SING N N 70 E5D C33 H32 SING N N 71 E5D C34 H33 SING N N 72 E5D C35 H34 SING N N 73 E5D C36 H35 SING N N 74 E5D C36 H36 SING N N 75 E5D C36 H37 SING N N 76 E5D C37 H38 SING N N 77 E5D C37 H39 SING N N 78 E5D C37 H40 SING N N 79 E5D C7 H41 SING N N 80 E5D C7 H42 SING N N 81 E5D C9 H43 SING N N 82 E5D N27 H44 SING N N 83 E5D O25 H46 SING N N 84 # # 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 E5D SMILES ACDLabs 12.01 "CCN1CCCCCC(C)CC(NC(c2cc(C1=O)ccc2)=O)C(CNCc3cc(ccc3)C(C)C)O" E5D InChI InChI 1.03 "InChI=1S/C31H45N3O3/c1-5-34-16-8-6-7-11-23(4)17-28(33-30(36)26-14-10-15-27(19-26)31(34)37)29(35)21-32-20-24-12-9-13-25(18-24)22(2)3/h9-10,12-15,18-19,22-23,28-29,32,35H,5-8,11,16-17,20-21H2,1-4H3,(H,33,36)/t23-,28+,29-/m1/s1" E5D InChIKey InChI 1.03 MYMHIVTZLXPTIU-LDVROUIZSA-N E5D SMILES_CANONICAL CACTVS 3.385 "CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C" E5D SMILES CACTVS 3.385 "CCN1CCCCC[CH](C)C[CH](NC(=O)c2cccc(c2)C1=O)[CH](O)CNCc3cccc(c3)C(C)C" E5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1CCCCC[C@H](C[C@H](NC(=O)c2cccc(c2)C1=O)[C@@H](CNCc3cccc(c3)C(C)C)O)C" E5D SMILES "OpenEye OEToolkits" 2.0.6 "CCN1CCCCCC(CC(NC(=O)c2cccc(c2)C1=O)C(CNCc3cccc(c3)C(C)C)O)C" # # 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 E5D "SYSTEMATIC NAME" ACDLabs 12.01 "(9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione" E5D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(9~{R},11~{S})-3-ethyl-9-methyl-11-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-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 E5D "Create component" 2017-12-04 RCSB E5D "Initial release" 2020-06-03 RCSB ##