data_E4G # _chem_comp.id E4G _chem_comp.name "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H42 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 574.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4G _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 5QCP _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 E4G C3 C1 C 0 1 N N S 31.583 6.218 14.833 -0.707 -2.449 -2.380 C3 E4G 1 E4G C5 C2 C 0 1 N N N 32.677 7.049 15.493 -1.277 -3.858 -2.257 C5 E4G 2 E4G C8 C3 C 0 1 Y N N 32.201 8.384 16.015 -2.197 -3.927 -1.068 C8 E4G 3 E4G C11 C4 C 0 1 Y N N 31.244 9.733 17.771 -2.518 -3.807 1.306 C11 E4G 4 E4G C12 C5 C 0 1 Y N N 31.307 10.852 16.966 -3.868 -4.073 1.132 C12 E4G 5 E4G C14 C6 C 0 1 Y N N 31.828 10.735 15.692 -4.376 -4.265 -0.137 C14 E4G 6 E4G C16 C7 C 0 1 Y N N 32.274 9.516 15.225 -3.540 -4.199 -1.236 C16 E4G 7 E4G C19 C8 C 0 1 N N N 31.166 9.330 20.170 -1.129 -2.535 2.772 C19 E4G 8 E4G C22 C9 C 0 1 N N N 29.991 9.168 21.081 -0.025 -2.943 3.747 C22 E4G 9 E4G C25 C10 C 0 1 N N N 29.367 7.846 20.905 1.084 -1.889 3.749 C25 E4G 10 E4G C28 C11 C 0 1 N N N 27.931 7.912 20.584 2.267 -2.389 2.917 C28 E4G 11 E4G C32 C12 C 0 1 Y N N 27.318 6.615 18.677 3.237 -0.895 1.335 C32 E4G 12 E4G C33 C13 C 0 1 Y N N 28.376 6.705 17.784 2.296 -1.312 0.412 C33 E4G 13 E4G C35 C14 C 0 1 Y N N 28.129 6.639 16.419 2.370 -0.872 -0.912 C35 E4G 14 E4G C36 C15 C 0 1 Y N N 26.821 6.514 15.962 3.412 -0.027 -1.304 C36 E4G 15 E4G C38 C16 C 0 1 Y N N 25.778 6.429 16.873 4.362 0.370 -0.376 C38 E4G 16 E4G C39 C17 C 0 1 Y N N 26.016 6.481 18.231 4.273 -0.062 0.941 C39 E4G 17 E4G C42 C18 C 0 1 N N N 23.379 6.227 17.349 6.325 1.555 0.252 C42 E4G 18 E4G C45 C19 C 0 1 N N N 23.296 5.058 18.300 7.376 2.453 -0.349 C45 E4G 19 E4G C47 C20 C 0 1 N N N 22.310 5.183 19.440 8.493 2.986 0.510 C47 E4G 20 E4G C51 C21 C 0 1 N N N 29.250 6.758 15.433 1.340 -1.298 -1.883 C51 E4G 21 E4G C53 C22 C 0 1 N N R 32.140 4.817 14.511 -1.767 -1.433 -1.949 C53 E4G 22 E4G C57 C23 C 0 1 N N N 31.184 3.957 13.676 -1.197 -0.018 -2.072 C57 E4G 23 E4G C62 C24 C 0 1 N N N 30.994 1.792 12.502 -1.657 2.321 -1.647 C62 E4G 24 E4G C65 C25 C 0 1 Y N N 31.008 2.669 11.253 -2.680 3.282 -1.100 C65 E4G 25 E4G C66 C26 C 0 1 Y N N 32.205 2.978 10.613 -2.663 3.621 0.240 C66 E4G 26 E4G C68 C27 C 0 1 Y N N 32.254 3.789 9.484 -3.602 4.503 0.742 C68 E4G 27 E4G C69 C28 C 0 1 Y N N 31.070 4.296 8.979 -4.558 5.045 -0.096 C69 E4G 28 E4G C71 C29 C 0 1 Y N N 29.869 4.006 9.604 -4.575 4.707 -1.436 C71 E4G 29 E4G C73 C30 C 0 1 Y N N 29.839 3.195 10.730 -3.633 3.829 -1.939 C73 E4G 30 E4G C75 C31 C 0 1 N N N 33.601 4.086 8.825 -3.584 4.871 2.203 C75 E4G 31 E4G C77 C32 C 0 1 N N N 34.118 5.478 9.173 -3.385 6.382 2.345 C77 E4G 32 E4G C81 C33 C 0 1 N N N 34.656 3.024 9.224 -4.912 4.469 2.847 C81 E4G 33 E4G C9 C34 C 0 1 Y N N 31.678 8.499 17.303 -1.684 -3.727 0.199 C9 E4G 34 E4G N1 N1 N 0 1 N N N 30.406 6.149 15.722 0.485 -2.306 -1.521 N1 E4G 35 E4G N60 N2 N 0 1 N N N 31.491 2.514 13.688 -2.171 0.948 -1.546 N60 E4G 36 E4G O18 O1 O 0 1 N N N 30.694 10.036 19.000 -2.015 -3.630 2.552 O18 E4G 37 E4G O31 O2 O 0 1 N N N 27.563 6.657 20.028 3.149 -1.304 2.629 O31 E4G 38 E4G O41 O3 O 0 1 N N N 24.488 6.270 16.399 5.382 1.184 -0.755 O41 E4G 39 E4G O46 O4 O 0 1 N N N 23.999 4.079 18.171 7.322 2.745 -1.520 O46 E4G 40 E4G O52 O5 O 0 1 N N N 29.108 7.402 14.401 1.255 -0.769 -2.974 O52 E4G 41 E4G O55 O6 O 0 1 N N N 33.374 4.981 13.823 -2.916 -1.558 -2.790 O55 E4G 42 E4G H1 H1 H 0 1 N N N 31.296 6.703 13.888 -0.429 -2.260 -3.417 H1 E4G 43 E4G H2 H2 H 0 1 N N N 33.088 6.474 16.336 -1.834 -4.105 -3.161 H2 E4G 44 E4G H3 H3 H 0 1 N N N 33.469 7.230 14.752 -0.462 -4.570 -2.128 H3 E4G 45 E4G H4 H4 H 0 1 N N N 30.954 11.807 17.327 -4.522 -4.129 1.990 H4 E4G 46 E4G H5 H5 H 0 1 N N N 31.887 11.606 15.056 -5.429 -4.467 -0.272 H5 E4G 47 E4G H6 H6 H 0 1 N N N 32.686 9.445 14.229 -3.937 -4.360 -2.227 H6 E4G 48 E4G H7 H7 H 0 1 N N N 31.562 8.344 19.883 -1.687 -1.696 3.189 H7 E4G 49 E4G H8 H8 H 0 1 N N N 31.955 9.911 20.670 -0.682 -2.234 1.824 H8 E4G 50 E4G H9 H9 H 0 1 N N N 30.327 9.272 22.123 -0.442 -3.033 4.750 H9 E4G 51 E4G H10 H10 H 0 1 N N N 29.250 9.949 20.855 0.391 -3.903 3.441 H10 E4G 52 E4G H11 H11 H 0 1 N N N 29.489 7.276 21.838 0.705 -0.962 3.321 H11 E4G 53 E4G H12 H12 H 0 1 N N N 29.883 7.324 20.086 1.411 -1.709 4.773 H12 E4G 54 E4G H13 H13 H 0 1 N N N 27.745 8.715 19.856 2.806 -3.155 3.475 H13 E4G 55 E4G H14 H14 H 0 1 N N N 27.350 8.104 21.498 1.900 -2.814 1.982 H14 E4G 56 E4G H15 H15 H 0 1 N N N 29.386 6.826 18.148 1.503 -1.980 0.715 H15 E4G 57 E4G H16 H16 H 0 1 N N N 26.618 6.483 14.902 3.478 0.314 -2.326 H16 E4G 58 E4G H17 H17 H 0 1 N N N 25.199 6.418 18.934 5.014 0.253 1.661 H17 E4G 59 E4G H18 H18 H 0 1 N N N 23.438 7.140 17.960 6.799 0.660 0.654 H18 E4G 60 E4G H19 H19 H 0 1 N N N 22.448 6.237 16.763 5.811 2.085 1.054 H19 E4G 61 E4G H20 H20 H 0 1 N N N 22.360 4.282 20.069 9.063 2.154 0.923 H20 E4G 62 E4G H21 H21 H 0 1 N N N 22.559 6.067 20.045 9.150 3.612 -0.094 H21 E4G 63 E4G H22 H22 H 0 1 N N N 21.293 5.291 19.035 8.074 3.579 1.324 H22 E4G 64 E4G H23 H23 H 0 1 N N N 32.319 4.298 15.464 -2.052 -1.622 -0.914 H23 E4G 65 E4G H24 H24 H 0 1 N N N 31.226 4.309 12.635 -0.272 0.051 -1.500 H24 E4G 66 E4G H25 H25 H 0 1 N N N 30.166 4.095 14.069 -0.995 0.203 -3.120 H25 E4G 67 E4G H26 H26 H 0 1 N N N 29.962 1.462 12.693 -1.458 2.558 -2.693 H26 E4G 68 E4G H27 H27 H 0 1 N N N 31.633 0.914 12.327 -0.734 2.407 -1.073 H27 E4G 69 E4G H28 H28 H 0 1 N N N 33.126 2.575 11.006 -1.916 3.197 0.894 H28 E4G 70 E4G H29 H29 H 0 1 N N N 31.082 4.919 8.097 -5.292 5.733 0.297 H29 E4G 71 E4G H30 H30 H 0 1 N N N 28.949 4.414 9.212 -5.322 5.131 -2.091 H30 E4G 72 E4G H31 H31 H 0 1 N N N 28.894 2.972 11.203 -3.646 3.565 -2.986 H31 E4G 73 E4G H32 H32 H 0 1 N N N 33.466 4.034 7.735 -2.766 4.349 2.700 H32 E4G 74 E4G H33 H33 H 0 1 N N N 33.367 6.230 8.889 -3.372 6.648 3.402 H33 E4G 75 E4G H34 H34 H 0 1 N N N 34.307 5.539 10.255 -2.439 6.668 1.886 H34 E4G 76 E4G H35 H35 H 0 1 N N N 35.053 5.669 8.626 -4.203 6.904 1.849 H35 E4G 77 E4G H36 H36 H 0 1 N N N 34.281 2.021 8.972 -5.053 3.393 2.746 H36 E4G 78 E4G H37 H37 H 0 1 N N N 35.592 3.213 8.677 -4.898 4.736 3.904 H37 E4G 79 E4G H38 H38 H 0 1 N N N 34.845 3.084 10.306 -5.729 4.991 2.351 H38 E4G 80 E4G H39 H39 H 0 1 N N N 31.610 7.628 17.937 -0.634 -3.507 0.329 H39 E4G 81 E4G H40 H40 H 0 1 N N N 30.475 5.627 16.572 0.650 -2.881 -0.758 H40 E4G 82 E4G H41 H41 H 0 1 N N N 31.074 2.109 14.502 -2.424 0.726 -0.595 H41 E4G 83 E4G H43 H43 H 0 1 N N N 33.960 5.515 14.346 -2.736 -1.403 -3.727 H43 E4G 84 # # 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 E4G C75 C77 SING N N 1 E4G C75 C81 SING N N 2 E4G C75 C68 SING N N 3 E4G C69 C68 DOUB Y N 4 E4G C69 C71 SING Y N 5 E4G C68 C66 SING Y N 6 E4G C71 C73 DOUB Y N 7 E4G C66 C65 DOUB Y N 8 E4G C73 C65 SING Y N 9 E4G C65 C62 SING N N 10 E4G C62 N60 SING N N 11 E4G C57 N60 SING N N 12 E4G C57 C53 SING N N 13 E4G O55 C53 SING N N 14 E4G O52 C51 DOUB N N 15 E4G C53 C3 SING N N 16 E4G C3 C5 SING N N 17 E4G C3 N1 SING N N 18 E4G C16 C14 DOUB Y N 19 E4G C16 C8 SING Y N 20 E4G C51 N1 SING N N 21 E4G C51 C35 SING N N 22 E4G C5 C8 SING N N 23 E4G C14 C12 SING Y N 24 E4G C36 C35 DOUB Y N 25 E4G C36 C38 SING Y N 26 E4G C8 C9 DOUB Y N 27 E4G O41 C38 SING N N 28 E4G O41 C42 SING N N 29 E4G C35 C33 SING Y N 30 E4G C38 C39 DOUB Y N 31 E4G C12 C11 DOUB Y N 32 E4G C9 C11 SING Y N 33 E4G C42 C45 SING N N 34 E4G C11 O18 SING N N 35 E4G C33 C32 DOUB Y N 36 E4G O46 C45 DOUB N N 37 E4G C39 C32 SING Y N 38 E4G C45 C47 SING N N 39 E4G C32 O31 SING N N 40 E4G O18 C19 SING N N 41 E4G O31 C28 SING N N 42 E4G C19 C22 SING N N 43 E4G C28 C25 SING N N 44 E4G C25 C22 SING N N 45 E4G C3 H1 SING N N 46 E4G C5 H2 SING N N 47 E4G C5 H3 SING N N 48 E4G C12 H4 SING N N 49 E4G C14 H5 SING N N 50 E4G C16 H6 SING N N 51 E4G C19 H7 SING N N 52 E4G C19 H8 SING N N 53 E4G C22 H9 SING N N 54 E4G C22 H10 SING N N 55 E4G C25 H11 SING N N 56 E4G C25 H12 SING N N 57 E4G C28 H13 SING N N 58 E4G C28 H14 SING N N 59 E4G C33 H15 SING N N 60 E4G C36 H16 SING N N 61 E4G C39 H17 SING N N 62 E4G C42 H18 SING N N 63 E4G C42 H19 SING N N 64 E4G C47 H20 SING N N 65 E4G C47 H21 SING N N 66 E4G C47 H22 SING N N 67 E4G C53 H23 SING N N 68 E4G C57 H24 SING N N 69 E4G C57 H25 SING N N 70 E4G C62 H26 SING N N 71 E4G C62 H27 SING N N 72 E4G C66 H28 SING N N 73 E4G C69 H29 SING N N 74 E4G C71 H30 SING N N 75 E4G C73 H31 SING N N 76 E4G C75 H32 SING N N 77 E4G C77 H33 SING N N 78 E4G C77 H34 SING N N 79 E4G C77 H35 SING N N 80 E4G C81 H36 SING N N 81 E4G C81 H37 SING N N 82 E4G C81 H38 SING N N 83 E4G C9 H39 SING N N 84 E4G N1 H40 SING N N 85 E4G N60 H41 SING N N 86 E4G O55 H43 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 E4G SMILES ACDLabs 12.01 "C2(Cc3cc(OCCCCOc1cc(cc(c1)OCC(C)=O)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O" E4G InChI InChI 1.03 "InChI=1S/C34H42N2O6/c1-23(2)27-10-6-9-26(14-27)20-35-21-33(38)32-16-25-8-7-11-29(15-25)40-12-4-5-13-41-30-17-28(34(39)36-32)18-31(19-30)42-22-24(3)37/h6-11,14-15,17-19,23,32-33,35,38H,4-5,12-13,16,20-22H2,1-3H3,(H,36,39)/t32-,33+/m0/s1" E4G InChIKey InChI 1.03 MKUSLLRHQBCOIB-JHOUSYSJSA-N E4G SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1" E4G SMILES CACTVS 3.385 "CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1" E4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)O" E4G SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)OCC(=O)C)C(=O)N2)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 E4G "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one" E4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-19-(2-oxidanylidenepropoxy)-4-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-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 E4G "Create component" 2017-12-04 RCSB E4G "Initial release" 2020-06-03 RCSB ##