data_E8C # _chem_comp.id E8C _chem_comp.name "(2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 F2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-26 _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 315.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E8C _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 5Y1H _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 E8C F1 F1 F 0 1 N N N 19.625 -6.884 13.236 2.951 -1.858 0.881 F1 E8C 1 E8C CG1 C1 C 0 1 Y N N 18.420 -7.498 12.929 3.633 -0.785 0.425 CG1 E8C 2 E8C CD1 C2 C 0 1 Y N N 17.457 -7.335 13.917 4.883 -0.951 -0.145 CD1 E8C 3 E8C C3 C3 C 0 1 Y N N 16.226 -7.937 13.752 5.582 0.149 -0.612 C3 E8C 4 E8C F2 F2 F 0 1 N N N 15.350 -7.708 14.708 6.802 -0.011 -1.169 F2 E8C 5 E8C C4 C4 C 0 1 Y N N 15.846 -8.694 12.665 5.029 1.414 -0.508 C4 E8C 6 E8C CG2 C5 C 0 1 Y N N 16.788 -8.816 11.645 3.780 1.579 0.062 CG2 E8C 7 E8C CB C6 C 0 1 Y N N 18.061 -8.249 11.745 3.080 0.481 0.523 CB E8C 8 E8C CA C7 C 0 1 N N N 18.903 -8.590 10.583 1.718 0.662 1.143 CA E8C 9 E8C N N1 N 0 1 N N N 20.416 -8.848 10.812 0.688 0.225 0.198 N E8C 10 E8C C8 C8 C 0 1 N N N 20.944 -10.141 10.741 -0.613 0.296 0.539 C8 E8C 11 E8C O O1 O 0 1 N N N 20.153 -11.049 10.487 -0.933 0.722 1.632 O E8C 12 E8C N2 N2 N 0 1 N N N 22.313 -10.365 10.948 -1.561 -0.106 -0.331 N2 E8C 13 E8C C9 C9 C 0 1 N N R 22.682 -11.659 10.703 -2.976 -0.030 0.040 C9 E8C 14 E8C C10 C10 C 0 1 N N N 23.619 -11.915 11.900 -3.772 -1.057 -0.768 C10 E8C 15 E8C C11 C11 C 0 1 N N N 23.925 -13.304 12.256 -3.321 -2.467 -0.383 C11 E8C 16 E8C C12 C12 C 0 1 N N N 22.800 -14.065 12.982 -3.700 -2.744 1.073 C12 E8C 17 E8C C13 C13 C 0 1 N N N 25.066 -13.391 13.301 -4.010 -3.488 -1.292 C13 E8C 18 E8C C14 C14 C 0 1 N N N 23.494 -11.818 9.451 -3.498 1.354 -0.254 C14 E8C 19 E8C O2 O2 O 0 1 N N N 24.364 -11.056 9.086 -2.760 2.192 -0.726 O2 E8C 20 E8C N3 N3 N 0 1 N N N 23.264 -12.961 8.777 -4.784 1.658 0.009 N3 E8C 21 E8C O3 O3 O 0 1 N N N 24.068 -13.252 7.671 -5.274 2.958 -0.267 O3 E8C 22 E8C H1 H1 H 0 1 N N N 17.668 -6.748 14.798 5.314 -1.938 -0.225 H1 E8C 23 E8C H2 H2 H 0 1 N N N 14.876 -9.165 12.607 5.574 2.273 -0.872 H2 E8C 24 E8C H3 H3 H 0 1 N N N 16.526 -9.364 10.752 3.348 2.566 0.138 H3 E8C 25 E8C H4 H4 H 0 1 N N N 18.821 -7.758 9.868 1.652 0.066 2.054 H4 E8C 26 E8C H5 H5 H 0 1 N N N 18.483 -9.502 10.135 1.566 1.713 1.386 H5 E8C 27 E8C H6 H6 H 0 1 N N N 21.022 -8.079 11.013 0.943 -0.116 -0.674 H6 E8C 28 E8C H7 H7 H 0 1 N N N 22.951 -9.654 11.243 -1.306 -0.447 -1.203 H7 E8C 29 E8C H8 H8 H 0 1 N N N 21.836 -12.362 10.718 -3.085 -0.241 1.104 H8 E8C 30 E8C H9 H9 H 0 1 N N N 24.575 -11.417 11.678 -4.834 -0.943 -0.554 H9 E8C 31 E8C H10 H10 H 0 1 N N N 23.157 -11.447 12.782 -3.597 -0.897 -1.832 H10 E8C 32 E8C H11 H11 H 0 1 N N N 24.219 -13.868 11.358 -2.241 -2.548 -0.499 H11 E8C 33 E8C H12 H12 H 0 1 N N N 23.132 -15.090 13.201 -4.781 -2.664 1.189 H12 E8C 34 E8C H13 H13 H 0 1 N N N 22.557 -13.550 13.923 -3.379 -3.749 1.347 H13 E8C 35 E8C H14 H14 H 0 1 N N N 21.907 -14.098 12.341 -3.210 -2.017 1.720 H14 E8C 36 E8C H15 H15 H 0 1 N N N 25.265 -14.446 13.541 -3.735 -3.295 -2.329 H15 E8C 37 E8C H16 H16 H 0 1 N N N 25.976 -12.931 12.889 -3.694 -4.494 -1.014 H16 E8C 38 E8C H17 H17 H 0 1 N N N 24.767 -12.857 14.215 -5.090 -3.403 -1.181 H17 E8C 39 E8C H18 H18 H 0 1 N N N 22.536 -13.586 9.060 -5.374 0.987 0.387 H18 E8C 40 E8C H19 H19 H 0 1 N N N 24.696 -12.551 7.542 -6.208 3.081 -0.046 H19 E8C 41 # 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 E8C O3 N3 SING N N 1 E8C N3 C14 SING N N 2 E8C O2 C14 DOUB N N 3 E8C C14 C9 SING N N 4 E8C O C8 DOUB N N 5 E8C CA N SING N N 6 E8C CA CB SING N N 7 E8C C9 N2 SING N N 8 E8C C9 C10 SING N N 9 E8C C8 N SING N N 10 E8C C8 N2 SING N N 11 E8C CG2 CB DOUB Y N 12 E8C CG2 C4 SING Y N 13 E8C CB CG1 SING Y N 14 E8C C10 C11 SING N N 15 E8C C11 C12 SING N N 16 E8C C11 C13 SING N N 17 E8C C4 C3 DOUB Y N 18 E8C CG1 F1 SING N N 19 E8C CG1 CD1 DOUB Y N 20 E8C C3 CD1 SING Y N 21 E8C C3 F2 SING N N 22 E8C CD1 H1 SING N N 23 E8C C4 H2 SING N N 24 E8C CG2 H3 SING N N 25 E8C CA H4 SING N N 26 E8C CA H5 SING N N 27 E8C N H6 SING N N 28 E8C N2 H7 SING N N 29 E8C C9 H8 SING N N 30 E8C C10 H9 SING N N 31 E8C C10 H10 SING N N 32 E8C C11 H11 SING N N 33 E8C C12 H12 SING N N 34 E8C C12 H13 SING N N 35 E8C C12 H14 SING N N 36 E8C C13 H15 SING N N 37 E8C C13 H16 SING N N 38 E8C C13 H17 SING N N 39 E8C N3 H18 SING N N 40 E8C O3 H19 SING N N 41 # 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 E8C InChI InChI 1.03 "InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1" E8C InChIKey InChI 1.03 IJLRZCJOVWWKMB-GFCCVEGCSA-N E8C SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)NO" E8C SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO" E8C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F)F" E8C SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F" # 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 E8C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[[2,4-bis(fluoranyl)phenyl]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 E8C "Create component" 2017-07-26 PDBJ E8C "Initial release" 2018-08-01 RCSB #