data_E8G # _chem_comp.id E8G _chem_comp.name "(2S)-2-[(2,3-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 E8G _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 5Y1T _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 E8G CD1 C1 C 0 1 N N N -25.647 11.010 16.894 -3.440 1.755 0.949 CD1 E8G 1 E8G CG1 C2 C 0 1 Y N N -24.248 11.452 16.847 -4.128 0.579 0.303 CG1 E8G 2 E8G C3 C3 C 0 1 Y N N -23.319 10.855 17.701 -5.367 0.169 0.757 C3 E8G 3 E8G C4 C4 C 0 1 N N N -23.631 9.758 18.662 -6.031 0.896 1.897 C4 E8G 4 E8G C5 C5 C 0 1 Y N N -22.003 11.261 17.699 -5.998 -0.909 0.164 C5 E8G 5 E8G C6 C6 C 0 1 Y N N -21.662 12.270 16.832 -5.388 -1.577 -0.881 C6 E8G 6 E8G CG2 C7 C 0 1 Y N N -22.582 12.857 15.991 -4.148 -1.167 -1.334 CG2 E8G 7 E8G CB C8 C 0 1 Y N N -23.903 12.487 15.988 -3.521 -0.085 -0.747 CB E8G 8 E8G CA C9 C 0 1 N N N -24.750 13.211 14.980 -2.169 0.362 -1.240 CA E8G 9 E8G N N1 N 0 1 N N N -24.438 12.421 13.777 -1.128 -0.150 -0.345 N E8G 10 E8G C10 C10 C 0 1 N N N -23.779 12.734 12.568 0.168 0.126 -0.592 C10 E8G 11 E8G O O1 O 0 1 N N N -23.402 13.820 12.111 0.473 0.800 -1.556 O E8G 12 E8G N2 N2 N 0 1 N N N -23.615 11.564 11.831 1.125 -0.345 0.232 N2 E8G 13 E8G C11 C11 C 0 1 N N S -22.926 11.450 10.623 2.538 -0.139 -0.095 C11 E8G 14 E8G C12 C12 C 0 1 N N N -22.369 10.035 10.692 3.009 1.193 0.492 C12 E8G 15 E8G C13 C13 C 0 1 N N N -20.898 10.008 11.035 4.444 1.471 0.041 C13 E8G 16 E8G C14 C14 C 0 1 N N N -20.269 8.642 11.028 4.467 1.707 -1.470 C14 E8G 17 E8G C15 C15 C 0 1 N N N -20.075 11.008 10.231 4.973 2.713 0.761 C15 E8G 18 E8G C16 C16 C 0 1 N N N -23.758 11.749 9.402 3.357 -1.262 0.488 C16 E8G 19 E8G O2 O2 O 0 1 N N N -24.470 10.944 8.810 2.903 -1.943 1.382 O2 E8G 20 E8G N3 N3 N 0 1 N N N -23.517 12.998 8.962 4.595 -1.509 0.015 N3 E8G 21 E8G O3 O3 O 0 1 N N N -24.239 13.402 7.799 5.324 -2.627 0.489 O3 E8G 22 E8G H1 H1 H 0 1 N N N -25.800 10.197 16.169 -2.820 1.405 1.774 H1 E8G 23 E8G H2 H2 H 0 1 N N N -25.883 10.648 17.906 -2.815 2.260 0.213 H2 E8G 24 E8G H3 H3 H 0 1 N N N -26.307 11.854 16.643 -4.189 2.451 1.328 H3 E8G 25 E8G H4 H4 H 0 1 N N N -23.490 8.786 18.167 -6.646 1.706 1.503 H4 E8G 26 E8G H5 H5 H 0 1 N N N -22.959 9.829 19.530 -6.659 0.202 2.455 H5 E8G 27 E8G H6 H6 H 0 1 N N N -24.674 9.851 18.998 -5.269 1.309 2.558 H6 E8G 28 E8G H7 H7 H 0 1 N N N -21.272 10.806 18.350 -6.966 -1.230 0.518 H7 E8G 29 E8G H8 H8 H 0 1 N N N -20.639 12.615 16.809 -5.881 -2.420 -1.344 H8 E8G 30 E8G H9 H9 H 0 1 N N N -22.253 13.632 15.314 -3.672 -1.689 -2.151 H9 E8G 31 E8G H10 H10 H 0 1 N N N -24.446 14.262 14.869 -2.004 -0.022 -2.247 H10 E8G 32 E8G H11 H11 H 0 1 N N N -25.819 13.164 15.235 -2.130 1.452 -1.257 H11 E8G 33 E8G H12 H12 H 0 1 N N N -24.756 11.474 13.826 -1.372 -0.688 0.424 H12 E8G 34 E8G H13 H13 H 0 1 N N N -24.028 10.731 12.200 0.878 -0.821 1.040 H13 E8G 35 E8G H14 H14 H 0 1 N N N -22.072 12.144 10.626 2.662 -0.123 -1.178 H14 E8G 36 E8G H15 H15 H 0 1 N N N -22.921 9.476 11.462 2.357 1.994 0.144 H15 E8G 37 E8G H16 H16 H 0 1 N N N -22.512 9.552 9.714 2.973 1.143 1.581 H16 E8G 38 E8G H17 H17 H 0 1 N N N -20.835 10.354 12.077 5.073 0.615 0.285 H17 E8G 39 E8G H18 H18 H 0 1 N N N -20.889 7.949 11.616 3.898 2.607 -1.705 H18 E8G 40 E8G H19 H19 H 0 1 N N N -20.194 8.278 9.993 5.498 1.832 -1.802 H19 E8G 41 E8G H20 H20 H 0 1 N N N -19.263 8.699 11.470 4.022 0.852 -1.979 H20 E8G 42 E8G H21 H21 H 0 1 N N N -19.018 10.937 10.528 4.957 2.545 1.837 H21 E8G 43 E8G H22 H22 H 0 1 N N N -20.170 10.783 9.159 5.996 2.911 0.440 H22 E8G 44 E8G H23 H23 H 0 1 N N N -20.443 12.026 10.426 4.344 3.569 0.517 H23 E8G 45 E8G H24 H24 H 0 1 N N N -22.871 13.607 9.422 4.986 -0.922 -0.650 H24 E8G 46 E8G H25 H25 H 0 1 N N N -24.771 12.678 7.489 6.201 -2.722 0.092 H25 E8G 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 E8G O3 N3 SING N N 1 E8G O2 C16 DOUB N N 2 E8G N3 C16 SING N N 3 E8G C16 C11 SING N N 4 E8G C15 C13 SING N N 5 E8G C11 C12 SING N N 6 E8G C11 N2 SING N N 7 E8G C12 C13 SING N N 8 E8G C14 C13 SING N N 9 E8G N2 C10 SING N N 10 E8G O C10 DOUB N N 11 E8G C10 N SING N N 12 E8G N CA SING N N 13 E8G CA CB SING N N 14 E8G CB CG2 DOUB Y N 15 E8G CB CG1 SING Y N 16 E8G CG2 C6 SING Y N 17 E8G C6 C5 DOUB Y N 18 E8G CG1 CD1 SING N N 19 E8G CG1 C3 DOUB Y N 20 E8G C5 C3 SING Y N 21 E8G C3 C4 SING N N 22 E8G CD1 H1 SING N N 23 E8G CD1 H2 SING N N 24 E8G CD1 H3 SING N N 25 E8G C4 H4 SING N N 26 E8G C4 H5 SING N N 27 E8G C4 H6 SING N N 28 E8G C5 H7 SING N N 29 E8G C6 H8 SING N N 30 E8G CG2 H9 SING N N 31 E8G CA H10 SING N N 32 E8G CA H11 SING N N 33 E8G N H12 SING N N 34 E8G N2 H13 SING N N 35 E8G C11 H14 SING N N 36 E8G C12 H15 SING N N 37 E8G C12 H16 SING N N 38 E8G C13 H17 SING N N 39 E8G C14 H18 SING N N 40 E8G C14 H19 SING N N 41 E8G C14 H20 SING N N 42 E8G C15 H21 SING N N 43 E8G C15 H22 SING N N 44 E8G C15 H23 SING N N 45 E8G N3 H24 SING N N 46 E8G O3 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 E8G InChI InChI 1.03 "InChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1" E8G InChIKey InChI 1.03 OHCMBYBSFAJCOD-AWEZNQCLSA-N E8G SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O)NO" E8G SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO" E8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO" E8G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C)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 E8G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(2,3-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 E8G "Create component" 2017-07-27 PDBJ E8G "Initial release" 2018-08-01 RCSB #