data_1ED # _chem_comp.id 1ED _chem_comp.name "(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-02 _chem_comp.pdbx_modified_date 2013-04-26 _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 310.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ED _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 4ICT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1ED OB OB O 0 1 N N N 9.503 21.711 -0.818 0.565 -2.677 1.351 OB CYF 1 1ED CB CB C 0 1 N N N 9.024 20.601 -0.951 0.499 -1.473 1.218 CB CYF 2 1ED CAB CAB C 0 1 N N S 9.897 19.468 -1.441 -0.851 -0.840 1.062 CAB CYF 3 1ED CBB CBB C 0 1 N N N 10.071 19.492 -2.972 -1.326 -1.023 -0.381 CBB CYF 4 1ED CGB CGB C 0 1 Y N N 11.214 18.549 -3.322 -2.748 -0.539 -0.507 CGB CYF 5 1ED CD4 CD4 C 0 1 Y N N 10.962 17.182 -3.503 -3.002 0.780 -0.833 CD4 CYF 6 1ED CE4 CE4 C 0 1 Y N N 12.005 16.303 -3.806 -4.304 1.226 -0.948 CE4 CYF 7 1ED CZB CZB C 0 1 Y N N 13.307 16.786 -3.929 -5.358 0.348 -0.736 CZB CYF 8 1ED OHB OHB O 0 1 N N N 14.308 15.915 -4.226 -6.640 0.784 -0.849 OHB CYF 9 1ED CE3 CE3 C 0 1 Y N N 13.575 18.147 -3.755 -5.100 -0.975 -0.409 CE3 CYF 10 1ED CD3 CD3 C 0 1 Y N N 12.522 19.026 -3.454 -3.796 -1.417 -0.300 CD3 CYF 11 1ED NB NB N 0 1 N N N 9.411 18.165 -0.996 -0.808 0.582 1.374 NB CYF 12 1ED CA CA C 0 1 N N N 8.141 17.888 -0.660 0.327 1.289 1.377 CA CYF 13 1ED OA OA O 0 1 N N N 7.793 16.738 -0.389 0.274 2.470 1.648 OA CYF 14 1ED NA NA N 0 1 N N N 7.747 20.356 -0.656 1.633 -0.765 1.221 NA CYF 15 1ED CAA CAA C 0 1 N N S 7.139 19.031 -0.603 1.661 0.683 1.062 CAA CYF 16 1ED CBA CBA C 0 1 N N N 6.031 18.918 -1.670 2.039 1.026 -0.380 CBA CYF 17 1ED CGA CGA C 0 1 Y N N 6.540 19.069 -3.096 3.431 0.525 -0.668 CGA CYF 18 1ED CD1 CD1 C 0 1 Y N N 6.563 20.326 -3.704 3.618 -0.750 -1.166 CD1 CYF 19 1ED CE1 CE1 C 0 1 Y N N 7.029 20.474 -5.013 4.895 -1.209 -1.429 CE1 CYF 20 1ED CZA CZA C 0 1 Y N N 7.475 19.354 -5.727 5.985 -0.393 -1.194 CZA CYF 21 1ED CE2 CE2 C 0 1 Y N N 7.449 18.094 -5.124 5.798 0.883 -0.695 CE2 CYF 22 1ED CD2 CD2 C 0 1 Y N N 6.976 17.946 -3.815 4.521 1.344 -0.438 CD2 CYF 23 1ED H1 H1 H 0 1 N N N 10.896 19.619 -1.006 -1.555 -1.332 1.733 H1 CYF 24 1ED H2 H2 H 0 1 N N N 10.311 20.512 -3.306 -0.686 -0.447 -1.050 H2 CYF 25 1ED H3 H3 H 0 1 N N N 9.144 19.155 -3.460 -1.276 -2.078 -0.650 H3 CYF 26 1ED H4 H4 H 0 1 N N N 9.954 16.805 -3.408 -2.181 1.463 -0.998 H4 CYF 27 1ED H5 H5 H 0 1 N N N 11.803 15.251 -3.945 -4.503 2.256 -1.203 H5 CYF 28 1ED H6 H6 H 0 1 N N N 15.132 16.385 -4.277 -7.008 0.698 -1.740 H6 CYF 29 1ED H7 H7 H 0 1 N N N 14.584 18.520 -3.851 -5.918 -1.660 -0.243 H7 CYF 30 1ED H8 H8 H 0 1 N N N 12.724 20.079 -3.323 -3.595 -2.447 -0.046 H8 CYF 31 1ED H9 H9 H 0 1 N N N 10.076 17.421 -0.937 -1.638 1.035 1.588 H9 CYF 32 1ED H10 H10 H 0 1 N N N 7.161 21.141 -0.456 2.474 -1.236 1.332 H10 CYF 33 1ED H11 H11 H 0 1 N N N 6.633 18.949 0.370 2.410 1.099 1.735 H11 CYF 34 1ED H12 H12 H 0 1 N N N 5.286 19.705 -1.482 1.334 0.551 -1.063 H12 CYF 35 1ED H13 H13 H 0 1 N N N 5.555 17.931 -1.574 2.005 2.106 -0.517 H13 CYF 36 1ED H14 H14 H 0 1 N N N 6.218 21.191 -3.158 2.766 -1.388 -1.350 H14 CYF 37 1ED H15 H15 H 0 1 N N N 7.045 21.451 -5.474 5.041 -2.206 -1.819 H15 CYF 38 1ED H16 H16 H 0 1 N N N 7.837 19.464 -6.739 6.983 -0.753 -1.395 H16 CYF 39 1ED H17 H17 H 0 1 N N N 7.796 17.230 -5.671 6.650 1.521 -0.511 H17 CYF 40 1ED H18 H18 H 0 1 N N N 6.947 16.968 -3.359 4.374 2.341 -0.048 H18 CYF 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 1ED CZA CE2 DOUB Y N 1 1ED CZA CE1 SING Y N 2 1ED CE2 CD2 SING Y N 3 1ED CE1 CD1 DOUB Y N 4 1ED OHB CZB SING N N 5 1ED CZB CE4 DOUB Y N 6 1ED CZB CE3 SING Y N 7 1ED CD2 CGA DOUB Y N 8 1ED CE4 CD4 SING Y N 9 1ED CE3 CD3 DOUB Y N 10 1ED CD1 CGA SING Y N 11 1ED CD4 CGB DOUB Y N 12 1ED CD3 CGB SING Y N 13 1ED CGB CBB SING N N 14 1ED CGA CBA SING N N 15 1ED CBB CAB SING N N 16 1ED CBA CAA SING N N 17 1ED CAB NB SING N N 18 1ED CAB CB SING N N 19 1ED NB CA SING N N 20 1ED CB OB DOUB N N 21 1ED CB NA SING N N 22 1ED CA CAA SING N N 23 1ED CA OA DOUB N N 24 1ED NA CAA SING N N 25 1ED CAB H1 SING N N 26 1ED CBB H2 SING N N 27 1ED CBB H3 SING N N 28 1ED CD4 H4 SING N N 29 1ED CE4 H5 SING N N 30 1ED OHB H6 SING N N 31 1ED CE3 H7 SING N N 32 1ED CD3 H8 SING N N 33 1ED NB H9 SING N N 34 1ED NA H10 SING N N 35 1ED CAA H11 SING N N 36 1ED CBA H12 SING N N 37 1ED CBA H13 SING N N 38 1ED CD1 H14 SING N N 39 1ED CE1 H15 SING N N 40 1ED CZA H16 SING N N 41 1ED CE2 H17 SING N N 42 1ED CD2 H18 SING N N 43 # 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 1ED SMILES ACDLabs 12.01 "O=C1NC(C(=O)NC1Cc2ccccc2)Cc3ccc(O)cc3" 1ED InChI InChI 1.03 "InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1" 1ED InChIKey InChI 1.03 GRWVBLRIPRGGPD-HOTGVXAUSA-N 1ED SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1" 1ED SMILES CACTVS 3.370 "Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccccc3)NC2=O)cc1" 1ED SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O" 1ED SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O" # 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 1ED "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione" 1ED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(phenylmethyl)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 1ED "Create component" 2013-01-02 RCSB 1ED "Initial release" 2013-05-01 RCSB #