data_E8F # _chem_comp.id E8F _chem_comp.name "(2S)-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 2017-07-27 _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 E8F _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 PDBJ # 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 E8F C1 C1 C 0 1 N N N -12.067 12.112 -17.151 6.936 0.718 -0.910 C1 E8F 1 E8F C2 C2 C 0 1 Y N N -12.806 11.366 -16.039 5.570 0.464 -0.326 C2 E8F 2 E8F CD1 C3 C 0 1 Y N N -12.896 11.697 -14.712 4.905 1.476 0.342 CD1 E8F 3 E8F CG1 C4 C 0 1 Y N N -13.555 10.878 -13.802 3.652 1.244 0.878 CG1 E8F 4 E8F CB C5 C 0 1 Y N N -14.122 9.679 -14.123 3.064 -0.001 0.747 CB E8F 5 E8F CA C6 C 0 1 N N N -14.784 8.721 -13.140 1.699 -0.254 1.332 CA E8F 6 E8F N N1 N 0 1 N N N -16.060 9.167 -12.540 0.674 0.064 0.335 N E8F 7 E8F C7 C7 C 0 1 N N N -16.272 9.824 -11.335 -0.631 -0.088 0.638 C7 E8F 8 E8F O O1 O 0 1 N N N -17.400 10.222 -11.023 -0.957 -0.489 1.738 O E8F 9 E8F N2 N2 N 0 1 N N N -15.169 10.130 -10.555 -1.574 0.205 -0.279 N2 E8F 10 E8F C8 C8 C 0 1 N N S -15.509 10.765 -9.281 -2.992 0.040 0.050 C8 E8F 11 E8F C9 C9 C 0 1 N N N -15.933 9.644 -8.352 -3.831 0.970 -0.829 C9 E8F 12 E8F C10 C10 C 0 1 N N N -16.391 10.226 -7.040 -3.503 2.425 -0.490 C10 E8F 13 E8F C11 C11 C 0 1 N N N -17.002 9.217 -6.177 -4.248 3.353 -1.452 C11 E8F 14 E8F C12 C12 C 0 1 N N N -17.558 11.062 -7.298 -3.938 2.725 0.946 C12 E8F 15 E8F C13 C13 C 0 1 N N N -14.242 11.398 -8.741 -3.402 -1.389 -0.196 C13 E8F 16 E8F O2 O2 O 0 1 N N N -13.180 10.801 -8.777 -2.590 -2.191 -0.606 O2 E8F 17 E8F N3 N3 N 0 1 N N N -14.421 12.673 -8.266 -4.671 -1.776 0.039 N3 E8F 18 E8F O3 O3 O 0 1 N N N -13.295 13.367 -7.765 -5.057 -3.119 -0.192 O3 E8F 19 E8F CG2 C14 C 0 1 Y N N -14.009 9.364 -15.476 3.729 -1.012 0.079 CG2 E8F 20 E8F C15 C15 C 0 1 Y N N -13.339 10.192 -16.369 4.979 -0.778 -0.462 C15 E8F 21 E8F C16 C16 C 0 1 N N N -13.046 9.980 -17.806 5.702 -1.879 -1.195 C16 E8F 22 E8F H1 H1 H 0 1 N N N -12.762 12.798 -17.658 7.698 0.481 -0.168 H1 E8F 23 E8F H2 H2 H 0 1 N N N -11.236 12.687 -16.717 7.077 0.089 -1.790 H2 E8F 24 E8F H3 H3 H 0 1 N N N -11.671 11.388 -17.878 7.019 1.766 -1.196 H3 E8F 25 E8F H4 H4 H 0 1 N N N -12.445 12.615 -14.365 5.364 2.448 0.444 H4 E8F 26 E8F H5 H5 H 0 1 N N N -13.622 11.212 -12.777 3.133 2.034 1.400 H5 E8F 27 E8F H6 H6 H 0 1 N N N -14.977 7.777 -13.672 1.615 -1.303 1.617 H6 E8F 28 E8F H7 H7 H 0 1 N N N -14.074 8.541 -12.319 1.558 0.374 2.211 H7 E8F 29 E8F H8 H8 H 0 1 N N N -16.882 8.969 -13.074 0.934 0.384 -0.543 H8 E8F 30 E8F H9 H9 H 0 1 N N N -14.229 9.935 -10.836 -1.314 0.525 -1.157 H9 E8F 31 E8F H10 H10 H 0 1 N N N -16.309 11.511 -9.394 -3.153 0.289 1.099 H10 E8F 32 E8F H11 H11 H 0 1 N N N -16.758 9.080 -8.811 -3.604 0.781 -1.878 H11 E8F 33 E8F H12 H12 H 0 1 N N N -15.081 8.971 -8.177 -4.890 0.784 -0.647 H12 E8F 34 E8F H13 H13 H 0 1 N N N -15.583 10.776 -6.535 -2.430 2.588 -0.586 H13 E8F 35 E8F H14 H14 H 0 1 N N N -17.320 9.685 -5.234 -5.321 3.191 -1.356 H14 E8F 36 E8F H15 H15 H 0 1 N N N -17.876 8.782 -6.684 -4.014 4.390 -1.210 H15 E8F 37 E8F H16 H16 H 0 1 N N N -16.269 8.424 -5.964 -3.938 3.140 -2.475 H16 E8F 38 E8F H17 H17 H 0 1 N N N -17.912 11.500 -6.353 -3.407 2.064 1.632 H17 E8F 39 E8F H18 H18 H 0 1 N N N -17.285 11.868 -7.995 -3.704 3.762 1.188 H18 E8F 40 E8F H19 H19 H 0 1 N N N -18.357 10.449 -7.741 -5.011 2.562 1.042 H19 E8F 41 E8F H20 H20 H 0 1 N N N -15.325 13.101 -8.274 -5.321 -1.135 0.367 H20 E8F 42 E8F H21 H21 H 0 1 N N N -12.525 12.815 -7.836 -5.985 -3.301 0.006 H21 E8F 43 E8F H22 H22 H 0 1 N N N -14.455 8.450 -15.841 3.269 -1.984 -0.024 H22 E8F 44 E8F H23 H23 H 0 1 N N N -12.083 9.459 -17.911 6.309 -2.447 -0.490 H23 E8F 45 E8F H24 H24 H 0 1 N N N -13.844 9.371 -18.257 4.974 -2.542 -1.663 H24 E8F 46 E8F H25 H25 H 0 1 N N N -12.994 10.953 -18.317 6.344 -1.445 -1.961 H25 E8F 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 E8F C16 C15 SING N N 1 E8F C1 C2 SING N N 2 E8F C15 C2 DOUB Y N 3 E8F C15 CG2 SING Y N 4 E8F C2 CD1 SING Y N 5 E8F CG2 CB DOUB Y N 6 E8F CD1 CG1 DOUB Y N 7 E8F CB CG1 SING Y N 8 E8F CB CA SING N N 9 E8F CA N SING N N 10 E8F N C7 SING N N 11 E8F C7 O DOUB N N 12 E8F C7 N2 SING N N 13 E8F N2 C8 SING N N 14 E8F C8 C13 SING N N 15 E8F C8 C9 SING N N 16 E8F O2 C13 DOUB N N 17 E8F C13 N3 SING N N 18 E8F C9 C10 SING N N 19 E8F N3 O3 SING N N 20 E8F C12 C10 SING N N 21 E8F C10 C11 SING N N 22 E8F C1 H1 SING N N 23 E8F C1 H2 SING N N 24 E8F C1 H3 SING N N 25 E8F CD1 H4 SING N N 26 E8F CG1 H5 SING N N 27 E8F CA H6 SING N N 28 E8F CA H7 SING N N 29 E8F N H8 SING N N 30 E8F N2 H9 SING N N 31 E8F C8 H10 SING N N 32 E8F C9 H11 SING N N 33 E8F C9 H12 SING N N 34 E8F C10 H13 SING N N 35 E8F C11 H14 SING N N 36 E8F C11 H15 SING N N 37 E8F C11 H16 SING N N 38 E8F C12 H17 SING N N 39 E8F C12 H18 SING N N 40 E8F C12 H19 SING N N 41 E8F N3 H20 SING N N 42 E8F O3 H21 SING N N 43 E8F CG2 H22 SING N N 44 E8F C16 H23 SING N N 45 E8F C16 H24 SING N N 46 E8F 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 E8F 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-/m0/s1" E8F InChIKey InChI 1.03 OPDKYCNMBLFHGN-AWEZNQCLSA-N E8F SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO" E8F SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO" E8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO" E8F 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 E8F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-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 E8F "Create component" 2017-07-27 PDBJ E8F "Initial release" 2018-08-01 RCSB #