data_E8R # _chem_comp.id E8R _chem_comp.name "(2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-01 _chem_comp.pdbx_modified_date 2018-07-27 _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 307.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8R _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 5Y1S _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 E8R C1 C1 C 0 1 N N N -21.378 7.644 -14.980 6.925 0.127 -1.202 C1 E8R 1 E8R C2 C2 C 0 1 Y N N -20.577 7.857 -13.756 5.559 0.278 -0.584 C2 E8R 2 E8R CD1 C3 C 0 1 Y N N -19.367 7.264 -13.533 4.848 1.451 -0.756 CD1 E8R 3 E8R CG1 C4 C 0 1 Y N N -18.781 7.571 -12.322 3.595 1.589 -0.188 CG1 E8R 4 E8R CB C5 C 0 1 Y N N -19.342 8.402 -11.373 3.053 0.554 0.551 CB E8R 5 E8R CA C6 C 0 1 N N N -18.544 8.663 -10.164 1.687 0.705 1.170 CA E8R 6 E8R N N1 N 0 1 N N N -17.089 8.946 -10.580 0.669 0.238 0.226 N E8R 7 E8R C7 C7 C 0 1 N N N -16.583 10.251 -10.571 -0.635 0.279 0.566 C7 E8R 8 E8R O O1 O 0 1 N N N -17.279 11.198 -10.228 -0.966 0.703 1.656 O E8R 9 E8R N2 N2 N 0 1 N N N -15.259 10.427 -10.963 -1.572 -0.151 -0.303 N2 E8R 10 E8R C8 C8 C 0 1 N N R -14.694 11.727 -10.826 -2.989 -0.107 0.067 C8 E8R 11 E8R C9 C9 C 0 1 N N N -13.684 11.719 -11.970 -3.758 -1.158 -0.736 C9 E8R 12 E8R C10 C10 C 0 1 N N N -13.455 13.103 -12.430 -3.273 -2.555 -0.343 C10 E8R 13 E8R C11 C11 C 0 1 N N N -12.172 13.334 -13.224 -3.646 -2.833 1.114 C11 E8R 14 E8R C12 C12 C 0 1 N N N -13.904 13.831 -11.222 -3.936 -3.597 -1.247 C12 E8R 15 E8R C13 C13 C 0 1 N N N -13.735 11.836 -9.652 -3.544 1.261 -0.234 C13 E8R 16 E8R O2 O2 O 0 1 N N N -12.882 11.057 -9.256 -2.827 2.115 -0.711 O2 E8R 17 E8R N3 N3 N 0 1 N N N -13.906 12.974 -8.933 -4.837 1.536 0.026 N3 E8R 18 E8R O3 O3 O 0 1 N N N -13.053 13.111 -7.812 -5.359 2.821 -0.257 O3 E8R 19 E8R CG2 C14 C 0 1 Y N N -20.542 8.976 -11.653 3.763 -0.619 0.722 CG2 E8R 20 E8R C15 C15 C 0 1 Y N N -21.135 8.684 -12.861 5.015 -0.759 0.151 C15 E8R 21 E8R C16 C16 C 0 1 N N N -22.435 9.232 -13.330 5.787 -2.040 0.333 C16 E8R 22 E8R H1 H1 H 0 1 N N N -22.051 6.787 -14.834 7.682 0.475 -0.500 H1 E8R 23 E8R H2 H2 H 0 1 N N N -21.973 8.545 -15.190 7.103 -0.922 -1.438 H2 E8R 24 E8R H3 H3 H 0 1 N N N -20.706 7.442 -15.827 6.977 0.719 -2.116 H3 E8R 25 E8R H4 H4 H 0 1 N N N -18.903 6.604 -14.251 5.271 2.259 -1.333 H4 E8R 26 E8R H5 H5 H 0 1 N N N -17.819 7.132 -12.102 3.039 2.505 -0.322 H5 E8R 27 E8R H6 H6 H 0 1 N N N -18.953 9.535 -9.633 1.635 0.112 2.083 H6 E8R 28 E8R H7 H7 H 0 1 N N N -18.575 7.784 -9.504 1.509 1.754 1.406 H7 E8R 29 E8R H8 H8 H 0 1 N N N -16.499 8.189 -10.860 0.933 -0.101 -0.644 H8 E8R 30 E8R H9 H9 H 0 1 N N N -14.723 9.666 -11.328 -1.308 -0.490 -1.173 H9 E8R 31 E8R H10 H10 H 0 1 N N N -15.413 12.558 -10.884 -3.093 -0.315 1.132 H10 E8R 32 E8R H11 H11 H 0 1 N N N -14.076 11.116 -12.802 -4.823 -1.069 -0.522 H11 E8R 33 E8R H12 H12 H 0 1 N N N -12.735 11.287 -11.619 -3.586 -0.999 -1.800 H12 E8R 34 E8R H13 H13 H 0 1 N N N -14.254 13.280 -13.165 -2.191 -2.610 -0.458 H13 E8R 35 E8R H14 H14 H 0 1 N N N -12.105 14.393 -13.514 -4.729 -2.779 1.229 H14 E8R 36 E8R H15 H15 H 0 1 N N N -11.304 13.068 -12.603 -3.301 -3.829 1.394 H15 E8R 37 E8R H16 H16 H 0 1 N N N -12.182 12.707 -14.128 -3.174 -2.091 1.758 H16 E8R 38 E8R H17 H17 H 0 1 N N N -14.871 13.427 -10.888 -3.665 -3.402 -2.285 H17 E8R 39 E8R H18 H18 H 0 1 N N N -13.159 13.708 -10.422 -3.595 -4.593 -0.963 H18 E8R 40 E8R H19 H19 H 0 1 N N N -14.015 14.900 -11.458 -5.018 -3.538 -1.137 H19 E8R 41 E8R H20 H20 H 0 1 N N N -14.585 13.666 -9.177 -5.411 0.853 0.407 H20 E8R 42 E8R H21 H21 H 0 1 N N N -12.486 12.351 -7.750 -6.295 2.923 -0.037 H21 E8R 43 E8R H22 H22 H 0 1 N N N -21.017 9.642 -10.948 3.340 -1.428 1.299 H22 E8R 44 E8R H23 H23 H 0 1 N N N -23.251 8.566 -13.012 6.402 -1.969 1.231 H23 E8R 45 E8R H24 H24 H 0 1 N N N -22.589 10.232 -12.898 5.091 -2.873 0.435 H24 E8R 46 E8R H25 H25 H 0 1 N N N -22.428 9.304 -14.428 6.427 -2.205 -0.533 H25 E8R 47 # 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 E8R C1 C2 SING N N 1 E8R C2 CD1 DOUB Y N 2 E8R C2 C15 SING Y N 3 E8R CD1 CG1 SING Y N 4 E8R C16 C15 SING N N 5 E8R C11 C10 SING N N 6 E8R C15 CG2 DOUB Y N 7 E8R C10 C9 SING N N 8 E8R C10 C12 SING N N 9 E8R CG1 CB DOUB Y N 10 E8R C9 C8 SING N N 11 E8R CG2 CB SING Y N 12 E8R CB CA SING N N 13 E8R N2 C8 SING N N 14 E8R N2 C7 SING N N 15 E8R C8 C13 SING N N 16 E8R N C7 SING N N 17 E8R N CA SING N N 18 E8R C7 O DOUB N N 19 E8R C13 O2 DOUB N N 20 E8R C13 N3 SING N N 21 E8R N3 O3 SING N N 22 E8R C1 H1 SING N N 23 E8R C1 H2 SING N N 24 E8R C1 H3 SING N N 25 E8R CD1 H4 SING N N 26 E8R CG1 H5 SING N N 27 E8R CA H6 SING N N 28 E8R CA H7 SING N N 29 E8R N H8 SING N N 30 E8R N2 H9 SING N N 31 E8R C8 H10 SING N N 32 E8R C9 H11 SING N N 33 E8R C9 H12 SING N N 34 E8R C10 H13 SING N N 35 E8R C11 H14 SING N N 36 E8R C11 H15 SING N N 37 E8R C11 H16 SING N N 38 E8R C12 H17 SING N N 39 E8R C12 H18 SING N N 40 E8R C12 H19 SING N N 41 E8R N3 H20 SING N N 42 E8R O3 H21 SING N N 43 E8R CG2 H22 SING N N 44 E8R C16 H23 SING N N 45 E8R C16 H24 SING N N 46 E8R C16 H25 SING N N 47 # 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 E8R InChI InChI 1.03 "InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1" E8R InChIKey InChI 1.03 OPDKYCNMBLFHGN-CQSZACIVSA-N E8R SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO" E8R SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO" E8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)CNC(=O)N[C@H](CC(C)C)C(=O)NO" E8R SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)CNC(=O)NC(CC(C)C)C(=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 E8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E8R "Create component" 2017-08-01 PDBJ E8R "Initial release" 2018-08-01 RCSB #