data_E6M # _chem_comp.id E6M _chem_comp.name "(10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-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 "C32 H49 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 523.750 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6M _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 5QD3 _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 E6M C3 C1 C 0 1 N N S 31.602 6.056 14.639 0.300 -1.037 -2.114 C3 E6M 1 E6M C5 C2 C 0 1 N N N 32.618 7.007 15.257 0.527 -2.536 -1.971 C5 E6M 2 E6M C8 C3 C 0 1 N N R 31.983 8.319 15.727 0.701 -3.021 -0.537 C8 E6M 3 E6M C10 C4 C 0 1 N N N 32.836 9.000 16.795 1.339 -4.416 -0.575 C10 E6M 4 E6M C13 C5 C 0 1 N N N 32.301 10.335 17.305 1.928 -4.819 0.773 C13 E6M 5 E6M C16 C6 C 0 1 N N N 31.146 10.218 18.290 3.451 -4.696 0.738 C16 E6M 6 E6M C19 C7 C 0 1 N N N 31.459 9.389 19.548 3.942 -3.924 1.964 C19 E6M 7 E6M C22 C8 C 0 1 N N N 30.321 9.405 20.569 5.264 -3.228 1.623 C22 E6M 8 E6M C25 C9 C 0 1 N N N 29.030 8.812 20.020 5.081 -1.710 1.741 C25 E6M 9 E6M C28 C10 C 0 1 N N N 28.960 7.256 20.155 5.677 -1.028 0.513 C28 E6M 10 E6M C33 C11 C 0 1 Y N N 27.396 6.431 18.392 4.825 1.264 0.186 C33 E6M 11 E6M C34 C12 C 0 1 Y N N 28.395 6.448 17.415 3.743 0.744 -0.497 C34 E6M 12 E6M C36 C13 C 0 1 Y N N 28.089 6.143 16.082 2.770 1.597 -1.028 C36 E6M 13 E6M C37 C14 C 0 1 Y N N 26.772 5.844 15.725 2.908 2.976 -0.887 C37 E6M 14 E6M C39 C15 C 0 1 Y N N 25.757 5.816 16.702 4.000 3.491 -0.215 C39 E6M 15 E6M C40 C16 C 0 1 Y N N 26.086 6.113 18.028 4.954 2.645 0.322 C40 E6M 16 E6M C42 C17 C 0 1 N N N 24.310 5.476 16.322 4.153 4.984 -0.068 C42 E6M 17 E6M C46 C18 C 0 1 N N N 22.996 3.875 17.585 3.597 6.819 1.370 C46 E6M 18 E6M C50 C19 C 0 1 N N N 29.190 6.178 15.057 1.593 1.020 -1.724 C50 E6M 19 E6M C52 C20 C 0 1 N N N 31.724 9.248 14.539 1.584 -2.084 0.280 C52 E6M 20 E6M C56 C21 C 0 1 N N R 32.243 4.684 14.413 -0.801 -0.550 -1.177 C56 E6M 21 E6M C60 C22 C 0 1 N N N 31.337 3.706 13.652 -2.122 -1.225 -1.548 C60 E6M 22 E6M C65 C23 C 0 1 N N N 31.515 1.663 12.304 -4.471 -1.378 -0.979 C65 E6M 23 E6M C68 C24 C 0 1 Y N N 31.378 2.358 10.967 -5.534 -0.865 -0.041 C68 E6M 24 E6M C69 C25 C 0 1 Y N N 32.505 2.701 10.224 -6.263 0.261 -0.373 C69 E6M 25 E6M C71 C26 C 0 1 Y N N 32.403 3.355 8.998 -7.237 0.731 0.488 C71 E6M 26 E6M C72 C27 C 0 1 Y N N 31.145 3.657 8.509 -7.483 0.075 1.679 C72 E6M 27 E6M C74 C28 C 0 1 Y N N 30.008 3.325 9.232 -6.753 -1.052 2.010 C74 E6M 28 E6M C76 C29 C 0 1 Y N N 30.121 2.683 10.453 -5.782 -1.525 1.148 C76 E6M 29 E6M C78 C30 C 0 1 N N N 33.644 3.711 8.195 -8.032 1.960 0.127 C78 E6M 30 E6M C80 C31 C 0 1 N N N 34.089 5.151 8.423 -9.518 1.602 0.053 C80 E6M 31 E6M C84 C32 C 0 1 N N N 34.794 2.747 8.477 -7.819 3.036 1.194 C84 E6M 32 E6M N1 N1 N 0 1 N N N 30.437 5.986 15.504 1.569 -0.325 -1.908 N1 E6M 33 E6M N31 N2 N 0 1 N N N 27.694 6.725 19.717 5.813 0.426 0.751 N31 E6M 34 E6M N63 N3 N 0 1 N N N 32.141 2.514 13.327 -3.184 -0.749 -0.652 N63 E6M 35 E6M O45 O1 O 0 1 N N N 24.011 4.080 16.570 3.511 5.412 1.134 O45 E6M 36 E6M O51 O2 O 0 1 N N N 28.950 6.372 13.870 0.712 1.750 -2.132 O51 E6M 37 E6M O58 O3 O 0 1 N N N 33.459 4.864 13.677 -0.459 -0.879 0.171 O58 E6M 38 E6M H1 H1 H 0 1 N N N 31.302 6.460 13.661 -0.034 -0.843 -3.151 H1 E6M 39 E6M H2 H2 H 0 1 N N N 33.085 6.512 16.121 -0.326 -3.064 -2.419 H2 E6M 40 E6M H3 H3 H 0 1 N N N 33.388 7.237 14.506 1.418 -2.814 -2.549 H3 E6M 41 E6M H4 H4 H 0 1 N N N 31.010 8.076 16.180 -0.279 -3.106 -0.058 H4 E6M 42 E6M H5 H5 H 0 1 N N N 32.916 8.316 17.653 0.578 -5.142 -0.870 H5 E6M 43 E6M H6 H6 H 0 1 N N N 33.836 9.175 16.371 2.129 -4.419 -1.331 H6 E6M 44 E6M H7 H7 H 0 1 N N N 33.125 10.867 17.803 1.511 -4.245 1.590 H7 E6M 45 E6M H8 H8 H 0 1 N N N 31.956 10.920 16.440 1.679 -5.877 0.953 H8 E6M 46 E6M H9 H9 H 0 1 N N N 30.863 11.232 18.609 3.894 -5.695 0.741 H9 E6M 47 E6M H10 H10 H 0 1 N N N 30.298 9.747 17.771 3.757 -4.175 -0.169 H10 E6M 48 E6M H11 H11 H 0 1 N N N 31.644 8.348 19.245 3.202 -3.187 2.267 H11 E6M 49 E6M H12 H12 H 0 1 N N N 32.362 9.799 20.023 4.107 -4.623 2.788 H12 E6M 50 E6M H13 H13 H 0 1 N N N 30.630 8.822 21.449 6.038 -3.557 2.319 H13 E6M 51 E6M H14 H14 H 0 1 N N N 30.131 10.446 20.868 5.561 -3.483 0.606 H14 E6M 52 E6M H15 H15 H 0 1 N N N 28.950 9.074 18.955 4.023 -1.467 1.818 H15 E6M 53 E6M H16 H16 H 0 1 N N N 28.183 9.249 20.570 5.598 -1.354 2.635 H16 E6M 54 E6M H17 H17 H 0 1 N N N 29.111 6.985 21.210 6.672 -1.451 0.328 H17 E6M 55 E6M H18 H18 H 0 1 N N N 29.760 6.812 19.545 5.058 -1.224 -0.357 H18 E6M 56 E6M H19 H19 H 0 1 N N N 29.409 6.698 17.689 3.634 -0.322 -0.623 H19 E6M 57 E6M H20 H20 H 0 1 N N N 26.530 5.633 14.694 2.166 3.643 -1.301 H20 E6M 58 E6M H21 H21 H 0 1 N N N 25.314 6.096 18.783 5.804 3.052 0.850 H21 E6M 59 E6M H22 H22 H 0 1 N N N 24.161 5.689 15.253 5.212 5.238 -0.025 H22 E6M 60 E6M H23 H23 H 0 1 N N N 23.628 6.099 16.919 3.695 5.482 -0.923 H23 E6M 61 E6M H24 H24 H 0 1 N N N 22.823 2.797 17.718 3.086 7.063 2.301 H24 E6M 62 E6M H25 H25 H 0 1 N N N 23.335 4.312 18.536 4.645 7.111 1.443 H25 E6M 63 E6M H26 H26 H 0 1 N N N 22.060 4.361 17.271 3.127 7.355 0.545 H26 E6M 64 E6M H27 H27 H 0 1 N N N 31.269 10.183 14.897 1.372 -1.051 0.004 H27 E6M 65 E6M H28 H28 H 0 1 N N N 32.676 9.473 14.035 1.379 -2.226 1.342 H28 E6M 66 E6M H29 H29 H 0 1 N N N 31.042 8.756 13.831 2.632 -2.306 0.080 H29 E6M 67 E6M H30 H30 H 0 1 N N N 32.471 4.246 15.396 -0.906 0.531 -1.271 H30 E6M 68 E6M H31 H31 H 0 1 N N N 30.972 4.176 12.727 -2.379 -0.980 -2.578 H31 E6M 69 E6M H32 H32 H 0 1 N N N 30.481 3.421 14.281 -2.019 -2.306 -1.446 H32 E6M 70 E6M H33 H33 H 0 1 N N N 30.513 1.373 12.653 -4.384 -2.459 -0.874 H33 E6M 71 E6M H34 H34 H 0 1 N N N 32.132 0.762 12.170 -4.744 -1.134 -2.006 H34 E6M 72 E6M H35 H35 H 0 1 N N N 33.484 2.454 10.608 -6.071 0.774 -1.304 H35 E6M 73 E6M H36 H36 H 0 1 N N N 31.047 4.156 7.556 -8.243 0.442 2.352 H36 E6M 74 E6M H37 H37 H 0 1 N N N 29.031 3.568 8.841 -6.945 -1.565 2.941 H37 E6M 75 E6M H38 H38 H 0 1 N N N 29.231 2.432 11.012 -5.213 -2.406 1.406 H38 E6M 76 E6M H39 H39 H 0 1 N N N 33.387 3.612 7.130 -7.700 2.336 -0.840 H39 E6M 77 E6M H40 H40 H 0 1 N N N 33.250 5.832 8.216 -10.093 2.491 -0.208 H40 E6M 78 E6M H41 H41 H 0 1 N N N 34.411 5.274 9.467 -9.670 0.836 -0.706 H41 E6M 79 E6M H42 H42 H 0 1 N N N 34.927 5.387 7.750 -9.850 1.226 1.021 H42 E6M 80 E6M H43 H43 H 0 1 N N N 34.457 1.714 8.308 -6.760 3.291 1.246 H43 E6M 81 E6M H44 H44 H 0 1 N N N 35.635 2.973 7.805 -8.394 3.925 0.933 H44 E6M 82 E6M H45 H45 H 0 1 N N N 35.119 2.860 9.522 -8.151 2.660 2.161 H45 E6M 83 E6M H46 H46 H 0 1 N N N 30.572 5.786 16.474 2.420 -0.820 -1.939 H46 E6M 84 E6M H47 H47 H 0 1 N N N 27.005 7.388 20.010 6.551 0.793 1.277 H47 E6M 85 E6M H48 H48 H 0 1 N N N 32.263 1.974 14.160 -3.256 0.257 -0.679 H48 E6M 86 E6M H50 H50 H 0 1 N N N 34.025 5.469 14.143 -0.694 -1.781 0.427 H50 E6M 87 # # 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 E6M C78 C80 SING N N 1 E6M C78 C84 SING N N 2 E6M C78 C71 SING N N 3 E6M C72 C71 DOUB Y N 4 E6M C72 C74 SING Y N 5 E6M C71 C69 SING Y N 6 E6M C74 C76 DOUB Y N 7 E6M C69 C68 DOUB Y N 8 E6M C76 C68 SING Y N 9 E6M C68 C65 SING N N 10 E6M C65 N63 SING N N 11 E6M N63 C60 SING N N 12 E6M C60 C56 SING N N 13 E6M O58 C56 SING N N 14 E6M O51 C50 DOUB N N 15 E6M C56 C3 SING N N 16 E6M C52 C8 SING N N 17 E6M C3 C5 SING N N 18 E6M C3 N1 SING N N 19 E6M C50 N1 SING N N 20 E6M C50 C36 SING N N 21 E6M C5 C8 SING N N 22 E6M C37 C36 DOUB Y N 23 E6M C37 C39 SING Y N 24 E6M C8 C10 SING N N 25 E6M C36 C34 SING Y N 26 E6M C42 O45 SING N N 27 E6M C42 C39 SING N N 28 E6M O45 C46 SING N N 29 E6M C39 C40 DOUB Y N 30 E6M C10 C13 SING N N 31 E6M C13 C16 SING N N 32 E6M C34 C33 DOUB Y N 33 E6M C40 C33 SING Y N 34 E6M C16 C19 SING N N 35 E6M C33 N31 SING N N 36 E6M C19 C22 SING N N 37 E6M N31 C28 SING N N 38 E6M C25 C28 SING N N 39 E6M C25 C22 SING N N 40 E6M C3 H1 SING N N 41 E6M C5 H2 SING N N 42 E6M C5 H3 SING N N 43 E6M C8 H4 SING N N 44 E6M C10 H5 SING N N 45 E6M C10 H6 SING N N 46 E6M C13 H7 SING N N 47 E6M C13 H8 SING N N 48 E6M C16 H9 SING N N 49 E6M C16 H10 SING N N 50 E6M C19 H11 SING N N 51 E6M C19 H12 SING N N 52 E6M C22 H13 SING N N 53 E6M C22 H14 SING N N 54 E6M C25 H15 SING N N 55 E6M C25 H16 SING N N 56 E6M C28 H17 SING N N 57 E6M C28 H18 SING N N 58 E6M C34 H19 SING N N 59 E6M C37 H20 SING N N 60 E6M C40 H21 SING N N 61 E6M C42 H22 SING N N 62 E6M C42 H23 SING N N 63 E6M C46 H24 SING N N 64 E6M C46 H25 SING N N 65 E6M C46 H26 SING N N 66 E6M C52 H27 SING N N 67 E6M C52 H28 SING N N 68 E6M C52 H29 SING N N 69 E6M C56 H30 SING N N 70 E6M C60 H31 SING N N 71 E6M C60 H32 SING N N 72 E6M C65 H33 SING N N 73 E6M C65 H34 SING N N 74 E6M C69 H35 SING N N 75 E6M C72 H36 SING N N 76 E6M C74 H37 SING N N 77 E6M C76 H38 SING N N 78 E6M C78 H39 SING N N 79 E6M C80 H40 SING N N 80 E6M C80 H41 SING N N 81 E6M C80 H42 SING N N 82 E6M C84 H43 SING N N 83 E6M C84 H44 SING N N 84 E6M C84 H45 SING N N 85 E6M N1 H46 SING N N 86 E6M N31 H47 SING N N 87 E6M N63 H48 SING N N 88 E6M O58 H50 SING N N 89 # # 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 E6M SMILES ACDLabs 12.01 "C2(CC(CCCCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C)O" E6M InChI InChI 1.03 "InChI=1S/C32H49N3O3/c1-23(2)27-13-10-12-25(16-27)20-33-21-31(36)30-15-24(3)11-8-6-5-7-9-14-34-29-18-26(22-38-4)17-28(19-29)32(37)35-30/h10,12-13,16-19,23-24,30-31,33-34,36H,5-9,11,14-15,20-22H2,1-4H3,(H,35,37)/t24-,30+,31-/m1/s1" E6M InChIKey InChI 1.03 UGCIUWIDOWOQSA-XGJRVREISA-N E6M SMILES_CANONICAL CACTVS 3.385 "COCc1cc2NCCCCCCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C" E6M SMILES CACTVS 3.385 "COCc1cc2NCCCCCCC[CH](C)C[CH](NC(=O)c(c1)c2)[CH](O)CNCc3cccc(c3)C(C)C" E6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCCCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC" E6M SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCCCCCNc2cc(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 E6M "SYSTEMATIC NAME" ACDLabs 12.01 "(10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one" E6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(10~{R},12~{S})-17-(methoxymethyl)-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-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 E6M "Create component" 2017-12-04 RCSB E6M "Initial release" 2020-06-03 RCSB ##