data_E6J # _chem_comp.id E6J _chem_comp.name "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-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 "C33 H42 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 546.697 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6J _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 5QD2 _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 E6J C3 C1 C 0 1 N N S 31.495 6.005 14.649 1.301 -1.794 -2.465 C3 E6J 1 E6J C5 C2 C 0 1 N N N 32.550 6.936 15.264 1.843 -3.221 -2.410 C5 E6J 2 E6J C8 C3 C 0 1 Y N N 31.928 8.191 15.833 1.277 -3.933 -1.207 C8 E6J 3 E6J C11 C4 C 0 1 Y N N 31.174 9.490 17.721 1.094 -4.146 1.174 C11 E6J 4 E6J C12 C5 C 0 1 Y N N 30.711 10.486 16.877 0.267 -5.250 1.012 C12 E6J 5 E6J C14 C6 C 0 1 Y N N 30.852 10.327 15.513 -0.065 -5.673 -0.260 C14 E6J 6 E6J C16 C7 C 0 1 Y N N 31.455 9.192 14.997 0.434 -5.017 -1.371 C16 E6J 7 E6J C19 C8 C 0 1 N N N 31.438 8.682 19.975 2.542 -2.865 2.572 C19 E6J 8 E6J C22 C9 C 0 1 N N N 30.339 8.494 20.986 2.288 -1.862 3.699 C22 E6J 9 E6J C25 C10 C 0 1 N N N 29.187 7.632 20.479 3.311 -0.727 3.622 C25 E6J 10 E6J C28 C11 C 0 1 N N N 28.226 8.408 19.633 2.612 0.568 3.203 C28 E6J 11 E6J C32 C12 C 0 1 Y N N 27.078 6.905 18.137 3.311 1.870 1.343 C32 E6J 12 E6J C33 C13 C 0 1 Y N N 28.137 6.837 17.235 2.853 0.960 0.408 C33 E6J 13 E6J C35 C14 C 0 1 Y N N 27.973 6.133 16.041 2.587 1.379 -0.896 C35 E6J 14 E6J C36 C15 C 0 1 Y N N 26.748 5.534 15.758 2.816 2.708 -1.258 C36 E6J 15 E6J C38 C16 C 0 1 Y N N 25.687 5.599 16.673 3.284 3.604 -0.318 C38 E6J 16 E6J C39 C17 C 0 1 Y N N 25.863 6.290 17.869 3.525 3.193 0.980 C39 E6J 17 E6J C41 C18 C 0 1 N N N 24.375 4.917 16.372 3.534 5.038 -0.709 C41 E6J 18 E6J C45 C19 C 0 1 N N N 22.547 3.792 17.381 2.475 7.184 -0.840 C45 E6J 19 E6J C49 C20 C 0 1 N N N 29.085 6.091 15.037 2.056 0.414 -1.883 C49 E6J 20 E6J C51 C21 C 0 1 N N R 32.066 4.606 14.425 -0.159 -1.787 -2.009 C51 E6J 21 E6J C55 C22 C 0 1 N N N 31.083 3.725 13.634 -0.704 -0.358 -2.063 C55 E6J 22 E6J C60 C23 C 0 1 N N N 31.104 1.688 12.247 -2.622 1.027 -1.550 C60 E6J 23 E6J C63 C24 C 0 1 Y N N 31.033 2.366 10.878 -4.017 1.015 -0.979 C63 E6J 24 E6J C64 C25 C 0 1 Y N N 32.193 2.694 10.172 -4.211 1.220 0.374 C64 E6J 25 E6J C66 C26 C 0 1 Y N N 32.137 3.325 8.933 -5.491 1.208 0.898 C66 E6J 26 E6J C67 C27 C 0 1 Y N N 30.894 3.618 8.392 -6.575 0.991 0.069 C67 E6J 27 E6J C69 C28 C 0 1 Y N N 29.734 3.300 9.079 -6.380 0.786 -1.285 C69 E6J 28 E6J C71 C29 C 0 1 Y N N 29.804 2.678 10.311 -5.102 0.803 -1.809 C71 E6J 29 E6J C73 C30 C 0 1 N N N 33.402 3.669 8.153 -5.703 1.431 2.373 C73 E6J 30 E6J C75 C31 C 0 1 N N N 33.908 5.071 8.451 -6.580 2.667 2.581 C75 E6J 31 E6J C79 C32 C 0 1 N N N 34.504 2.662 8.356 -6.394 0.208 2.980 C79 E6J 32 E6J C9 C33 C 0 1 Y N N 31.772 8.343 17.210 1.606 -3.497 0.062 C9 E6J 33 E6J N1 N1 N 0 1 N N N 30.324 5.986 15.506 2.098 -0.920 -1.577 N1 E6J 34 E6J N58 N2 N 0 1 N N N 31.804 2.490 13.265 -2.066 -0.332 -1.513 N58 E6J 35 E6J O18 O1 O 0 1 N N N 31.010 9.706 19.061 1.407 -3.719 2.426 O18 E6J 36 E6J O31 O2 O 0 1 N N N 27.113 7.551 19.345 3.560 1.464 2.618 O31 E6J 37 E6J O44 O3 O 0 1 N N N 23.893 4.206 17.516 2.345 5.803 -0.499 O44 E6J 38 E6J O50 O4 O 0 1 N N N 28.856 6.169 13.839 1.594 0.795 -2.940 O50 E6J 39 E6J O53 O5 O 0 1 N N N 33.268 4.738 13.664 -0.932 -2.625 -2.871 O53 E6J 40 E6J H1 H1 H 0 1 N N N 31.213 6.417 13.669 1.362 -1.423 -3.488 H1 E6J 41 E6J H2 H2 H 0 1 N N N 33.071 6.400 16.071 1.555 -3.754 -3.316 H2 E6J 42 E6J H3 H3 H 0 1 N N N 33.273 7.219 14.485 2.931 -3.194 -2.337 H3 E6J 43 E6J H4 H4 H 0 1 N N N 30.247 11.374 17.280 -0.113 -5.775 1.876 H4 E6J 44 E6J H5 H5 H 0 1 N N N 30.490 11.093 14.844 -0.719 -6.523 -0.388 H5 E6J 45 E6J H6 H6 H 0 1 N N N 31.559 9.085 13.927 0.166 -5.350 -2.362 H6 E6J 46 E6J H7 H7 H 0 1 N N N 31.614 7.742 19.431 2.714 -2.327 1.640 H7 E6J 47 E6J H8 H8 H 0 1 N N N 32.365 8.992 20.480 3.419 -3.465 2.812 H8 E6J 48 E6J H9 H9 H 0 1 N N N 30.766 8.014 21.879 1.283 -1.451 3.599 H9 E6J 49 E6J H10 H10 H 0 1 N N N 29.941 9.483 21.256 2.379 -2.366 4.661 H10 E6J 50 E6J H11 H11 H 0 1 N N N 28.645 7.221 21.344 3.775 -0.590 4.598 H11 E6J 51 E6J H12 H12 H 0 1 N N N 29.600 6.807 19.880 4.077 -0.979 2.888 H12 E6J 52 E6J H13 H13 H 0 1 N N N 28.714 8.716 18.697 1.833 0.340 2.476 H13 E6J 53 E6J H14 H14 H 0 1 N N N 27.882 9.300 20.178 2.164 1.038 4.079 H14 E6J 54 E6J H15 H15 H 0 1 N N N 29.075 7.324 17.457 2.701 -0.072 0.687 H15 E6J 55 E6J H16 H16 H 0 1 N N N 26.613 5.013 14.822 2.628 3.033 -2.270 H16 E6J 56 E6J H17 H17 H 0 1 N N N 25.057 6.347 18.586 3.880 3.902 1.713 H17 E6J 57 E6J H18 H18 H 0 1 N N N 23.634 5.676 16.081 4.340 5.445 -0.100 H18 E6J 58 E6J H19 H19 H 0 1 N N N 24.520 4.209 15.543 3.814 5.084 -1.761 H19 E6J 59 E6J H20 H20 H 0 1 N N N 22.236 3.253 18.288 2.734 7.275 -1.895 H20 E6J 60 E6J H21 H21 H 0 1 N N N 21.905 4.674 17.240 1.531 7.695 -0.652 H21 E6J 61 E6J H22 H22 H 0 1 N N N 22.454 3.127 16.510 3.260 7.636 -0.234 H22 E6J 62 E6J H23 H23 H 0 1 N N N 32.271 4.136 15.398 -0.222 -2.161 -0.987 H23 E6J 63 E6J H24 H24 H 0 1 N N N 30.750 4.252 12.728 -0.062 0.298 -1.476 H24 E6J 64 E6J H25 H25 H 0 1 N N N 30.211 3.480 14.258 -0.723 -0.016 -3.098 H25 E6J 65 E6J H26 H26 H 0 1 N N N 30.078 1.501 12.596 -2.655 1.379 -2.581 H26 E6J 66 E6J H27 H27 H 0 1 N N N 31.633 0.730 12.134 -1.993 1.693 -0.959 H27 E6J 67 E6J H28 H28 H 0 1 N N N 33.156 2.452 10.598 -3.364 1.390 1.022 H28 E6J 68 E6J H29 H29 H 0 1 N N N 30.830 4.098 7.427 -7.574 0.981 0.478 H29 E6J 69 E6J H30 H30 H 0 1 N N N 28.772 3.539 8.650 -7.227 0.616 -1.932 H30 E6J 70 E6J H31 H31 H 0 1 N N N 28.894 2.432 10.838 -4.950 0.643 -2.866 H31 E6J 71 E6J H32 H32 H 0 1 N N N 33.135 3.645 7.086 -4.740 1.583 2.860 H32 E6J 72 E6J H33 H33 H 0 1 N N N 33.094 5.795 8.299 -6.734 2.829 3.648 H33 E6J 73 E6J H34 H34 H 0 1 N N N 34.254 5.122 9.494 -6.088 3.539 2.149 H34 E6J 74 E6J H35 H35 H 0 1 N N N 34.743 5.311 7.776 -7.543 2.516 2.094 H35 E6J 75 E6J H36 H36 H 0 1 N N N 34.124 1.653 8.137 -7.357 0.056 2.493 H36 E6J 76 E6J H37 H37 H 0 1 N N N 35.341 2.893 7.681 -5.769 -0.673 2.832 H37 E6J 77 E6J H38 H38 H 0 1 N N N 34.852 2.705 9.399 -6.547 0.369 4.047 H38 E6J 78 E6J H39 H39 H 0 1 N N N 32.116 7.569 17.881 2.264 -2.650 0.187 H39 E6J 79 E6J H40 H40 H 0 1 N N N 30.455 5.890 16.493 2.612 -1.266 -0.831 H40 E6J 80 E6J H41 H41 H 0 1 N N N 31.917 1.931 14.087 -2.084 -0.705 -0.576 H41 E6J 81 E6J H43 H43 H 0 1 N N N 33.886 5.280 14.139 -0.921 -2.350 -3.799 H43 E6J 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 E6J C73 C79 SING N N 1 E6J C73 C75 SING N N 2 E6J C73 C66 SING N N 3 E6J C67 C66 DOUB Y N 4 E6J C67 C69 SING Y N 5 E6J C66 C64 SING Y N 6 E6J C69 C71 DOUB Y N 7 E6J C64 C63 DOUB Y N 8 E6J C71 C63 SING Y N 9 E6J C63 C60 SING N N 10 E6J C60 N58 SING N N 11 E6J N58 C55 SING N N 12 E6J C55 C51 SING N N 13 E6J O53 C51 SING N N 14 E6J O50 C49 DOUB N N 15 E6J C51 C3 SING N N 16 E6J C3 C5 SING N N 17 E6J C3 N1 SING N N 18 E6J C16 C14 DOUB Y N 19 E6J C16 C8 SING Y N 20 E6J C49 N1 SING N N 21 E6J C49 C35 SING N N 22 E6J C5 C8 SING N N 23 E6J C14 C12 SING Y N 24 E6J C36 C35 DOUB Y N 25 E6J C36 C38 SING Y N 26 E6J C8 C9 DOUB Y N 27 E6J C35 C33 SING Y N 28 E6J C41 C38 SING N N 29 E6J C41 O44 SING N N 30 E6J C38 C39 DOUB Y N 31 E6J C12 C11 DOUB Y N 32 E6J C9 C11 SING Y N 33 E6J C33 C32 DOUB Y N 34 E6J C45 O44 SING N N 35 E6J C11 O18 SING N N 36 E6J C39 C32 SING Y N 37 E6J C32 O31 SING N N 38 E6J O18 C19 SING N N 39 E6J O31 C28 SING N N 40 E6J C28 C25 SING N N 41 E6J C19 C22 SING N N 42 E6J C25 C22 SING N N 43 E6J C3 H1 SING N N 44 E6J C5 H2 SING N N 45 E6J C5 H3 SING N N 46 E6J C12 H4 SING N N 47 E6J C14 H5 SING N N 48 E6J C16 H6 SING N N 49 E6J C19 H7 SING N N 50 E6J C19 H8 SING N N 51 E6J C22 H9 SING N N 52 E6J C22 H10 SING N N 53 E6J C25 H11 SING N N 54 E6J C25 H12 SING N N 55 E6J C28 H13 SING N N 56 E6J C28 H14 SING N N 57 E6J C33 H15 SING N N 58 E6J C36 H16 SING N N 59 E6J C39 H17 SING N N 60 E6J C41 H18 SING N N 61 E6J C41 H19 SING N N 62 E6J C45 H20 SING N N 63 E6J C45 H21 SING N N 64 E6J C45 H22 SING N N 65 E6J C51 H23 SING N N 66 E6J C55 H24 SING N N 67 E6J C55 H25 SING N N 68 E6J C60 H26 SING N N 69 E6J C60 H27 SING N N 70 E6J C64 H28 SING N N 71 E6J C67 H29 SING N N 72 E6J C69 H30 SING N N 73 E6J C71 H31 SING N N 74 E6J C73 H32 SING N N 75 E6J C75 H33 SING N N 76 E6J C75 H34 SING N N 77 E6J C75 H35 SING N N 78 E6J C79 H36 SING N N 79 E6J C79 H37 SING N N 80 E6J C79 H38 SING N N 81 E6J C9 H39 SING N N 82 E6J N1 H40 SING N N 83 E6J N58 H41 SING N N 84 E6J O53 H43 SING N N 85 # # 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 E6J SMILES ACDLabs 12.01 "C2(Cc3cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O" E6J InChI InChI 1.03 "InChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1" E6J InChIKey InChI 1.03 NGMBHSPURAEOBG-AJQTZOPKSA-N E6J SMILES_CANONICAL CACTVS 3.385 "COCc1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc(c4)C(C)C)c3" E6J SMILES CACTVS 3.385 "COCc1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CNCc4cccc(c4)C(C)C)c3" E6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O" E6J SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)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 E6J "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one" E6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-19-(methoxymethyl)-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 E6J "Create component" 2017-12-04 RCSB E6J "Initial release" 2020-06-03 RCSB ##