data_KE2 # _chem_comp.id KE2 _chem_comp.name "(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-15 _chem_comp.pdbx_modified_date 2020-04-17 _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 340.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KE2 _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 6RQ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KE2 C01 C1 C 0 1 N N N -11.662 15.057 4.260 6.377 1.673 -0.192 C01 KE2 1 KE2 C02 C2 C 0 1 Y N N -11.953 16.522 3.884 5.198 0.771 -0.447 C02 KE2 2 KE2 C03 C3 C 0 1 Y N N -10.869 17.332 3.530 3.913 1.243 -0.261 C03 KE2 3 KE2 C04 C4 C 0 1 Y N N -11.134 18.650 3.219 2.830 0.417 -0.500 C04 KE2 4 KE2 C05 C5 C 0 1 N N N -10.023 19.598 2.763 1.430 0.935 -0.296 C05 KE2 5 KE2 C06 C6 C 0 1 N N S -9.921 19.509 1.216 0.991 0.667 1.145 C06 KE2 6 KE2 C08 C7 C 0 1 N N N -8.224 17.760 0.395 -0.218 -1.458 1.355 C08 KE2 7 KE2 C10 C8 C 0 1 N N S -7.278 18.902 0.081 -1.547 -0.811 1.117 C10 KE2 8 KE2 C11 C9 C 0 1 N N N -6.050 18.812 0.967 -1.970 -1.053 -0.333 C11 KE2 9 KE2 C12 C10 C 0 1 Y N N -6.322 18.806 2.440 -3.377 -0.552 -0.536 C12 KE2 10 KE2 C13 C11 C 0 1 Y N N -6.301 19.975 3.208 -4.449 -1.398 -0.319 C13 KE2 11 KE2 C14 C12 C 0 1 Y N N -6.521 19.996 4.563 -5.740 -0.941 -0.504 C14 KE2 12 KE2 C15 C13 C 0 1 Y N N -6.798 18.825 5.186 -5.959 0.368 -0.908 C15 KE2 13 KE2 C17 C14 C 0 1 Y N N -6.822 17.679 4.428 -4.882 1.215 -1.125 C17 KE2 14 KE2 C18 C15 C 0 1 Y N N -6.581 17.666 3.055 -3.594 0.755 -0.933 C18 KE2 15 KE2 C20 C16 C 0 1 N N N -9.074 20.648 0.739 -0.343 1.310 1.380 C20 KE2 16 KE2 C22 C17 C 0 1 Y N N -12.381 19.117 3.336 3.030 -0.883 -0.925 C22 KE2 17 KE2 C23 C18 C 0 1 Y N N -13.453 18.352 3.674 4.313 -1.360 -1.113 C23 KE2 18 KE2 C24 C19 C 0 1 Y N N -13.219 16.983 3.958 5.401 -0.534 -0.874 C24 KE2 19 KE2 N07 N1 N 0 1 N N N -9.524 18.112 0.898 0.929 -0.772 1.364 N07 KE2 20 KE2 N19 N2 N 0 1 N N N -7.774 20.293 0.169 -1.489 0.623 1.365 N19 KE2 21 KE2 O09 O1 O 0 1 N N N -7.930 16.682 0.183 -0.181 -2.655 1.546 O09 KE2 22 KE2 O16 O2 O 0 1 N N N -7.011 18.773 6.587 -7.228 0.820 -1.092 O16 KE2 23 KE2 O21 O3 O 0 1 N N N -9.457 21.749 0.789 -0.383 2.503 1.593 O21 KE2 24 KE2 O25 O4 O 0 1 N N N -14.244 16.134 4.319 6.664 -0.999 -1.063 O25 KE2 25 KE2 H1 H1 H 0 1 N N N -11.454 14.989 5.338 6.632 2.206 -1.108 H1 KE2 26 KE2 H2 H2 H 0 1 N N N -12.536 14.435 4.015 6.123 2.392 0.588 H2 KE2 27 KE2 H3 H3 H 0 1 N N N -10.788 14.700 3.695 7.230 1.075 0.129 H3 KE2 28 KE2 H4 H4 H 0 1 N N N -9.863 16.941 3.501 3.754 2.258 0.072 H4 KE2 29 KE2 H5 H5 H 0 1 N N N -9.067 19.299 3.218 1.407 2.008 -0.489 H5 KE2 30 KE2 H6 H6 H 0 1 N N N -10.265 20.628 3.062 0.751 0.428 -0.983 H6 KE2 31 KE2 H7 H7 H 0 1 N N N -10.936 19.664 0.821 1.722 1.101 1.827 H7 KE2 32 KE2 H8 H8 H 0 1 N N N -6.932 18.748 -0.952 -2.285 -1.259 1.783 H8 KE2 33 KE2 H9 H9 H 0 1 N N N -5.517 17.883 0.716 -1.295 -0.520 -1.002 H9 KE2 34 KE2 H10 H10 H 0 1 N N N -5.406 19.675 0.744 -1.930 -2.120 -0.550 H10 KE2 35 KE2 H11 H11 H 0 1 N N N -6.101 20.911 2.708 -4.277 -2.416 -0.005 H11 KE2 36 KE2 H12 H12 H 0 1 N N N -6.475 20.921 5.118 -6.576 -1.602 -0.336 H12 KE2 37 KE2 H13 H13 H 0 1 N N N -7.038 16.742 4.920 -5.051 2.235 -1.439 H13 KE2 38 KE2 H14 H14 H 0 1 N N N -6.606 16.738 2.503 -2.755 1.415 -1.097 H14 KE2 39 KE2 H15 H15 H 0 1 N N N -12.547 20.168 3.150 2.182 -1.526 -1.111 H15 KE2 40 KE2 H16 H16 H 0 1 N N N -14.447 18.772 3.724 4.469 -2.376 -1.445 H16 KE2 41 KE2 H17 H17 H 0 1 N N N -10.193 17.383 1.041 1.756 -1.253 1.525 H17 KE2 42 KE2 H18 H18 H 0 1 N N N -7.191 21.028 -0.179 -2.318 1.100 1.525 H18 KE2 43 KE2 H19 H19 H 0 1 N N N -6.960 19.650 6.948 -7.626 1.206 -0.300 H19 KE2 44 KE2 H20 H20 H 0 1 N N N -13.896 15.263 4.468 7.055 -1.405 -0.277 H20 KE2 45 # # 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 KE2 C10 N19 SING N N 1 KE2 C10 C08 SING N N 2 KE2 C10 C11 SING N N 3 KE2 N19 C20 SING N N 4 KE2 O09 C08 DOUB N N 5 KE2 C08 N07 SING N N 6 KE2 C20 O21 DOUB N N 7 KE2 C20 C06 SING N N 8 KE2 N07 C06 SING N N 9 KE2 C11 C12 SING N N 10 KE2 C06 C05 SING N N 11 KE2 C12 C18 DOUB Y N 12 KE2 C12 C13 SING Y N 13 KE2 C05 C04 SING N N 14 KE2 C18 C17 SING Y N 15 KE2 C13 C14 DOUB Y N 16 KE2 C04 C22 DOUB Y N 17 KE2 C04 C03 SING Y N 18 KE2 C22 C23 SING Y N 19 KE2 C03 C02 DOUB Y N 20 KE2 C23 C24 DOUB Y N 21 KE2 C02 C24 SING Y N 22 KE2 C02 C01 SING N N 23 KE2 C24 O25 SING N N 24 KE2 C17 C15 DOUB Y N 25 KE2 C14 C15 SING Y N 26 KE2 C15 O16 SING N N 27 KE2 C01 H1 SING N N 28 KE2 C01 H2 SING N N 29 KE2 C01 H3 SING N N 30 KE2 C03 H4 SING N N 31 KE2 C05 H5 SING N N 32 KE2 C05 H6 SING N N 33 KE2 C06 H7 SING N N 34 KE2 C10 H8 SING N N 35 KE2 C11 H9 SING N N 36 KE2 C11 H10 SING N N 37 KE2 C13 H11 SING N N 38 KE2 C14 H12 SING N N 39 KE2 C17 H13 SING N N 40 KE2 C18 H14 SING N N 41 KE2 C22 H15 SING N N 42 KE2 C23 H16 SING N N 43 KE2 N07 H17 SING N N 44 KE2 N19 H18 SING N N 45 KE2 O16 H19 SING N N 46 KE2 O25 H20 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 KE2 InChI InChI 1.03 "InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1" KE2 InChIKey InChI 1.03 YBIHVNADQSTKMY-HOTGVXAUSA-N KE2 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O" KE2 SMILES CACTVS 3.385 "Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O" KE2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O" KE2 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O" # _pdbx_chem_comp_identifier.comp_id KE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KE2 "Create component" 2019-05-15 PDBE KE2 "Initial release" 2020-04-22 RCSB ##