data_E8M # _chem_comp.id E8M _chem_comp.name "(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-08-03 _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 338.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8M _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 6BTN _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 E8M C10 C1 C 0 1 N N N 25.173 3.803 18.880 -4.603 2.105 -0.571 C10 E8M 1 E8M C13 C2 C 0 1 Y N N 24.875 5.160 18.320 -3.346 1.513 0.013 C13 E8M 2 E8M C20 C3 C 0 1 N N N 23.661 9.457 17.716 0.994 0.750 0.513 C20 E8M 3 E8M C26 C4 C 0 1 N N N 25.238 11.141 18.759 3.476 0.978 0.688 C26 E8M 4 E8M C01 C5 C 0 1 N N N 25.562 4.649 21.127 -6.049 0.602 0.659 C01 E8M 5 E8M N05 N1 N 0 1 N N N 24.770 3.721 20.290 -5.633 1.063 -0.673 N05 E8M 6 E8M C06 C6 C 0 1 N N N 24.871 2.338 20.793 -6.786 1.536 -1.450 C06 E8M 7 E8M N14 N2 N 0 1 Y N N 25.641 5.758 17.461 -3.042 1.444 1.274 N14 E8M 8 E8M O15 O1 O 0 1 Y N N 24.970 6.981 17.221 -1.964 0.908 1.418 O15 E8M 9 E8M C16 C7 C 0 1 Y N N 23.866 6.958 17.986 -1.462 0.573 0.225 C16 E8M 10 E8M N17 N3 N 0 1 Y N N 23.767 5.876 18.688 -2.335 0.955 -0.676 N17 E8M 11 E8M C18 C8 C 0 1 N N S 22.953 8.126 18.001 -0.145 -0.112 -0.034 C18 E8M 12 E8M C23 C9 C 0 1 N N N 25.017 9.692 18.366 2.337 0.117 0.141 C23 E8M 13 E8M C29 C10 C 0 1 N N N 26.693 11.590 18.825 4.819 0.345 0.316 C29 E8M 14 E8M C31 C11 C 0 1 N N N 26.879 12.779 19.755 5.954 1.137 0.968 C31 E8M 15 E8M C34 C12 C 0 1 N N N 28.334 13.218 19.845 7.296 0.503 0.595 C34 E8M 16 E8M C37 C13 C 0 1 N N N 28.895 13.546 18.473 7.466 0.526 -0.925 C37 E8M 17 E8M C40 C14 C 0 1 N N N 28.699 12.375 17.512 6.331 -0.266 -1.577 C40 E8M 18 E8M C43 C15 C 0 1 N N N 27.242 11.944 17.449 4.989 0.367 -1.204 C43 E8M 19 E8M C46 C16 C 0 1 N N N 21.743 7.933 17.072 -0.134 -1.475 0.661 C46 E8M 20 E8M C49 C17 C 0 1 N N N 20.967 9.186 16.716 -1.176 -2.366 0.037 C49 E8M 21 E8M O50 O2 O 0 1 N N N 21.215 9.862 15.712 -1.861 -1.952 -0.874 O50 E8M 22 E8M N51 N4 N 0 1 N N N 20.048 9.505 17.599 -1.348 -3.623 0.492 N51 E8M 23 E8M O53 O3 O 0 1 N N N 19.293 10.652 17.391 -2.328 -4.460 -0.094 O53 E8M 24 E8M H1 H1 H 0 1 N N N 24.622 3.046 18.303 -4.960 2.908 0.074 H1 E8M 25 E8M H2 H2 H 0 1 N N N 26.253 3.610 18.802 -4.390 2.503 -1.563 H2 E8M 26 E8M H3 H3 H 0 1 N N N 23.802 9.527 16.627 0.933 1.750 0.084 H3 E8M 27 E8M H4 H4 H 0 1 N N N 22.992 10.263 18.052 0.912 0.815 1.598 H4 E8M 28 E8M H5 H5 H 0 1 N N N 24.721 11.774 18.023 3.415 1.978 0.259 H5 E8M 29 E8M H6 H6 H 0 1 N N N 24.791 11.294 19.752 3.394 1.043 1.773 H6 E8M 30 E8M H7 H7 H 0 1 N N N 25.238 4.565 22.175 -6.456 1.442 1.223 H7 E8M 31 E8M H8 H8 H 0 1 N N N 26.629 4.391 21.051 -6.812 -0.169 0.555 H8 E8M 32 E8M H9 H9 H 0 1 N N N 25.408 5.680 20.777 -5.188 0.192 1.187 H9 E8M 33 E8M H11 H11 H 0 1 N N N 24.564 2.308 21.849 -6.461 1.805 -2.455 H11 E8M 34 E8M H12 H12 H 0 1 N N N 24.214 1.684 20.201 -7.534 0.745 -1.510 H12 E8M 35 E8M H13 H13 H 0 1 N N N 25.911 1.991 20.704 -7.220 2.409 -0.962 H13 E8M 36 E8M H14 H14 H 0 1 N N N 22.549 8.203 19.021 -0.013 -0.250 -1.107 H14 E8M 37 E8M H15 H15 H 0 1 N N N 25.086 9.068 19.269 2.398 -0.883 0.571 H15 E8M 38 E8M H16 H16 H 0 1 N N N 25.803 9.397 17.655 2.419 0.052 -0.944 H16 E8M 39 E8M H17 H17 H 0 1 N N N 27.287 10.754 19.221 4.845 -0.686 0.669 H17 E8M 40 E8M H18 H18 H 0 1 N N N 26.278 13.620 19.379 5.928 2.167 0.614 H18 E8M 41 E8M H19 H19 H 0 1 N N N 26.531 12.500 20.760 5.833 1.121 2.051 H19 E8M 42 E8M H20 H20 H 0 1 N N N 28.927 12.405 20.290 8.105 1.067 1.060 H20 E8M 43 E8M H21 H21 H 0 1 N N N 28.400 14.112 20.483 7.322 -0.527 0.949 H21 E8M 44 E8M H22 H22 H 0 1 N N N 29.970 13.761 18.565 7.440 1.556 -1.278 H22 E8M 45 E8M H23 H23 H 0 1 N N N 28.377 14.431 18.074 8.423 0.075 -1.190 H23 E8M 46 E8M H24 H24 H 0 1 N N N 29.309 11.526 17.854 6.452 -0.250 -2.660 H24 E8M 47 E8M H25 H25 H 0 1 N N N 29.026 12.679 16.507 6.357 -1.296 -1.223 H25 E8M 48 E8M H26 H26 H 0 1 N N N 26.646 12.768 17.030 4.180 -0.197 -1.669 H26 E8M 49 E8M H27 H27 H 0 1 N N N 27.160 11.062 16.796 4.963 1.398 -1.558 H27 E8M 50 E8M H28 H28 H 0 1 N N N 21.049 7.237 17.565 0.850 -1.932 0.549 H28 E8M 51 E8M H29 H29 H 0 1 N N N 22.107 7.486 16.135 -0.354 -1.344 1.721 H29 E8M 52 E8M H30 H30 H 0 1 N N N 19.895 8.933 18.405 -0.800 -3.954 1.221 H30 E8M 53 E8M H31 H31 H 0 1 N N N 19.573 11.075 16.588 -2.377 -5.343 0.298 H31 E8M 54 # 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 E8M O50 C49 DOUB N N 1 E8M C49 C46 SING N N 2 E8M C49 N51 SING N N 3 E8M C46 C18 SING N N 4 E8M O15 N14 SING Y N 5 E8M O15 C16 SING Y N 6 E8M O53 N51 SING N N 7 E8M C43 C40 SING N N 8 E8M C43 C29 SING N N 9 E8M N14 C13 DOUB Y N 10 E8M C40 C37 SING N N 11 E8M C20 C18 SING N N 12 E8M C20 C23 SING N N 13 E8M C16 C18 SING N N 14 E8M C16 N17 DOUB Y N 15 E8M C13 N17 SING Y N 16 E8M C13 C10 SING N N 17 E8M C23 C26 SING N N 18 E8M C37 C34 SING N N 19 E8M C26 C29 SING N N 20 E8M C29 C31 SING N N 21 E8M C10 N05 SING N N 22 E8M C31 C34 SING N N 23 E8M N05 C06 SING N N 24 E8M N05 C01 SING N N 25 E8M C10 H1 SING N N 26 E8M C10 H2 SING N N 27 E8M C20 H3 SING N N 28 E8M C20 H4 SING N N 29 E8M C26 H5 SING N N 30 E8M C26 H6 SING N N 31 E8M C01 H7 SING N N 32 E8M C01 H8 SING N N 33 E8M C01 H9 SING N N 34 E8M C06 H11 SING N N 35 E8M C06 H12 SING N N 36 E8M C06 H13 SING N N 37 E8M C18 H14 SING N N 38 E8M C23 H15 SING N N 39 E8M C23 H16 SING N N 40 E8M C29 H17 SING N N 41 E8M C31 H18 SING N N 42 E8M C31 H19 SING N N 43 E8M C34 H20 SING N N 44 E8M C34 H21 SING N N 45 E8M C37 H22 SING N N 46 E8M C37 H23 SING N N 47 E8M C40 H24 SING N N 48 E8M C40 H25 SING N N 49 E8M C43 H26 SING N N 50 E8M C43 H27 SING N N 51 E8M C46 H28 SING N N 52 E8M C46 H29 SING N N 53 E8M N51 H30 SING N N 54 E8M O53 H31 SING N N 55 # 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 E8M SMILES ACDLabs 12.01 "C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO)=O" E8M InChI InChI 1.03 "InChI=1S/C17H30N4O3/c1-21(2)12-15-18-17(24-20-15)14(11-16(22)19-23)10-6-9-13-7-4-3-5-8-13/h13-14,23H,3-12H2,1-2H3,(H,19,22)/t14-/m0/s1" E8M InChIKey InChI 1.03 ILYORWQDLYKJJF-AWEZNQCLSA-N E8M SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1noc(n1)[C@@H](CCCC2CCCCC2)CC(=O)NO" E8M SMILES CACTVS 3.385 "CN(C)Cc1noc(n1)[CH](CCCC2CCCCC2)CC(=O)NO" E8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1nc(on1)[C@@H](CCCC2CCCCC2)CC(=O)NO" E8M SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1nc(on1)C(CCCC2CCCCC2)CC(=O)NO" # 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 E8M "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide" E8M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-6-cyclohexyl-3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-~{N}-oxidanyl-hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8M "Create component" 2017-12-13 RCSB E8M "Initial release" 2018-08-08 RCSB #