data_OUC # _chem_comp.id OUC _chem_comp.name "(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 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 354.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUC _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 6RQ3 _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 OUC C01 C1 C 0 1 N N N -9.864 14.326 4.189 -3.639 2.770 0.073 C01 OUC 1 OUC C02 C2 C 0 1 Y N N -10.839 15.470 3.961 -3.907 1.319 0.380 C02 OUC 2 OUC C03 C3 C 0 1 Y N N -12.163 15.176 4.135 -5.207 0.872 0.521 C03 OUC 3 OUC C04 C4 C 0 1 Y N N -13.116 16.156 3.922 -5.453 -0.464 0.803 C04 OUC 4 OUC C06 C5 C 0 1 Y N N -12.797 17.445 3.608 -4.392 -1.347 0.942 C06 OUC 5 OUC C07 C6 C 0 1 Y N N -11.457 17.726 3.466 -3.095 -0.895 0.800 C07 OUC 6 OUC C08 C7 C 0 1 N N N -11.134 19.146 3.096 -1.943 -1.855 0.952 C08 OUC 7 OUC C09 C8 C 0 1 Y N N -10.457 16.775 3.642 -2.852 0.435 0.514 C09 OUC 8 OUC C10 C9 C 0 1 N N N -8.987 17.178 3.380 -1.436 0.926 0.359 C10 OUC 9 OUC C11 C10 C 0 1 N N S -7.876 16.922 4.414 -1.009 0.798 -1.105 C11 OUC 10 OUC C13 C11 C 0 1 N N N -7.008 18.847 5.806 0.158 -1.316 -1.538 C13 OUC 11 OUC C15 C12 C 0 1 N N S -5.673 18.783 5.099 1.502 -0.719 -1.245 C15 OUC 12 OUC C16 C13 C 0 1 N N N -5.551 20.138 4.408 1.927 -1.113 0.171 C16 OUC 13 OUC C17 C14 C 0 1 Y N N -6.446 20.186 3.155 3.328 -0.621 0.430 C17 OUC 14 OUC C18 C15 C 0 1 Y N N -7.619 20.820 3.457 3.529 0.637 0.968 C18 OUC 15 OUC C19 C16 C 0 1 Y N N -8.560 21.014 2.493 4.812 1.090 1.206 C19 OUC 16 OUC C20 C17 C 0 1 Y N N -8.352 20.594 1.205 5.899 0.282 0.905 C20 OUC 17 OUC C22 C18 C 0 1 Y N N -7.163 19.953 0.822 5.694 -0.979 0.366 C22 OUC 18 OUC C23 C19 C 0 1 Y N N -6.183 19.751 1.832 4.409 -1.430 0.134 C23 OUC 19 OUC C25 C20 C 0 1 N N N -6.491 16.805 3.721 0.334 1.439 -1.282 C25 OUC 20 OUC N12 N1 N 0 1 N N N -8.067 17.942 5.433 -0.976 -0.612 -1.470 N12 OUC 21 OUC N24 N2 N 0 1 N N N -5.447 17.756 4.089 1.468 0.734 -1.345 N24 OUC 22 OUC O05 O1 O 0 1 N N N -14.445 15.861 4.052 -6.730 -0.906 0.942 O05 OUC 23 OUC O14 O2 O 0 1 N N N -7.173 19.638 6.657 0.098 -2.487 -1.849 O14 OUC 24 OUC O21 O3 O 0 1 N N N -9.446 20.888 0.423 7.162 0.726 1.138 O21 OUC 25 OUC O26 O4 O 0 1 N N N -6.250 15.978 2.895 0.395 2.647 -1.373 O26 OUC 26 OUC H1 H1 H 0 1 N N N -9.569 14.300 5.248 -3.536 3.326 1.005 H1 OUC 27 OUC H2 H2 H 0 1 N N N -10.346 13.375 3.920 -2.719 2.856 -0.504 H2 OUC 28 OUC H3 H3 H 0 1 N N N -8.971 14.475 3.564 -4.469 3.179 -0.504 H3 OUC 29 OUC H4 H4 H 0 1 N N N -12.463 14.184 4.437 -6.030 1.562 0.412 H4 OUC 30 OUC H5 H5 H 0 1 N N N -13.555 18.204 3.478 -4.581 -2.388 1.162 H5 OUC 31 OUC H6 H6 H 0 1 N N N -10.999 19.742 4.011 -1.703 -2.291 -0.018 H6 OUC 32 OUC H7 H7 H 0 1 N N N -10.208 19.169 2.503 -1.073 -1.321 1.334 H7 OUC 33 OUC H8 H8 H 0 1 N N N -11.959 19.567 2.503 -2.218 -2.646 1.649 H8 OUC 34 OUC H9 H9 H 0 1 N N N -8.682 16.652 2.463 -1.378 1.970 0.665 H9 OUC 35 OUC H10 H10 H 0 1 N N N -8.993 18.262 3.196 -0.774 0.327 0.984 H10 OUC 36 OUC H11 H11 H 0 1 N N N -8.085 15.944 4.872 -1.735 1.313 -1.734 H11 OUC 37 OUC H12 H12 H 0 1 N N N -4.882 18.716 5.861 2.229 -1.109 -1.957 H12 OUC 38 OUC H13 H13 H 0 1 N N N -4.504 20.301 4.112 1.245 -0.664 0.893 H13 OUC 39 OUC H14 H14 H 0 1 N N N -5.862 20.930 5.106 1.899 -2.198 0.270 H14 OUC 40 OUC H15 H15 H 0 1 N N N -7.799 21.168 4.463 2.683 1.265 1.202 H15 OUC 41 OUC H16 H16 H 0 1 N N N -9.486 21.507 2.747 4.969 2.072 1.626 H16 OUC 42 OUC H17 H17 H 0 1 N N N -7.000 19.628 -0.195 6.539 -1.610 0.130 H17 OUC 43 OUC H18 H18 H 0 1 N N N -5.246 19.270 1.593 4.249 -2.412 -0.285 H18 OUC 44 OUC H19 H19 H 0 1 N N N -8.955 18.018 5.886 -1.812 -1.059 -1.673 H19 OUC 45 OUC H20 H20 H 0 1 N N N -4.556 17.702 3.638 2.305 1.210 -1.461 H20 OUC 46 OUC H21 H21 H 0 1 N N N -14.546 14.942 4.270 -7.134 -1.210 0.118 H21 OUC 47 OUC H22 H22 H 0 1 N N N -10.104 21.325 0.950 7.498 0.511 2.019 H22 OUC 48 # # 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 OUC O21 C20 SING N N 1 OUC C22 C20 DOUB Y N 2 OUC C22 C23 SING Y N 3 OUC C20 C19 SING Y N 4 OUC C23 C17 DOUB Y N 5 OUC C19 C18 DOUB Y N 6 OUC O26 C25 DOUB N N 7 OUC C08 C07 SING N N 8 OUC C17 C18 SING Y N 9 OUC C17 C16 SING N N 10 OUC C10 C09 SING N N 11 OUC C10 C11 SING N N 12 OUC C07 C06 DOUB Y N 13 OUC C07 C09 SING Y N 14 OUC C06 C04 SING Y N 15 OUC C09 C02 DOUB Y N 16 OUC C25 N24 SING N N 17 OUC C25 C11 SING N N 18 OUC C04 O05 SING N N 19 OUC C04 C03 DOUB Y N 20 OUC C02 C03 SING Y N 21 OUC C02 C01 SING N N 22 OUC N24 C15 SING N N 23 OUC C16 C15 SING N N 24 OUC C11 N12 SING N N 25 OUC C15 C13 SING N N 26 OUC N12 C13 SING N N 27 OUC C13 O14 DOUB N N 28 OUC C01 H1 SING N N 29 OUC C01 H2 SING N N 30 OUC C01 H3 SING N N 31 OUC C03 H4 SING N N 32 OUC C06 H5 SING N N 33 OUC C08 H6 SING N N 34 OUC C08 H7 SING N N 35 OUC C08 H8 SING N N 36 OUC C10 H9 SING N N 37 OUC C10 H10 SING N N 38 OUC C11 H11 SING N N 39 OUC C15 H12 SING N N 40 OUC C16 H13 SING N N 41 OUC C16 H14 SING N N 42 OUC C18 H15 SING N N 43 OUC C19 H16 SING N N 44 OUC C22 H17 SING N N 45 OUC C23 H18 SING N N 46 OUC N12 H19 SING N N 47 OUC N24 H20 SING N N 48 OUC O05 H21 SING N N 49 OUC O21 H22 SING N N 50 # # 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 OUC InChI InChI 1.03 "InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1" OUC InChIKey InChI 1.03 QLYLWUHZTOECNX-ROUUACIJSA-N OUC SMILES_CANONICAL CACTVS 3.385 "Cc1cc(O)cc(C)c1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O" OUC SMILES CACTVS 3.385 "Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O" OUC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)C)O" OUC SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)C)O" # _pdbx_chem_comp_identifier.comp_id OUC _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-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)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 OUC "Create component" 2019-05-15 PDBE OUC "Initial release" 2020-04-22 RCSB ##