data_LZP # _chem_comp.id LZP _chem_comp.name "4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H34 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 646.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZP _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 3EAX _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 LZP C1 C1 C 0 1 Y N N 39.061 20.184 66.465 11.360 5.629 -0.900 C1 LZP 1 LZP C2 C2 C 0 1 Y N N 38.096 19.716 67.454 11.388 6.291 0.313 C2 LZP 2 LZP C3 C3 C 0 1 Y N N 37.725 18.187 67.511 11.117 5.604 1.482 C3 LZP 3 LZP C4 C4 C 0 1 Y N N 38.364 17.255 66.561 10.817 4.255 1.437 C4 LZP 4 LZP C5 C5 C 0 1 Y N N 39.354 17.709 65.541 10.789 3.593 0.224 C5 LZP 5 LZP C6 C6 C 0 1 Y N N 39.688 19.253 65.527 11.061 4.280 -0.944 C6 LZP 6 LZP C7 C7 C 0 1 N N N 40.022 16.686 64.538 10.463 2.123 0.176 C7 LZP 7 LZP C8 C8 C 0 1 Y N N 41.277 14.876 65.901 8.588 0.676 -0.030 C8 LZP 8 LZP C9 C9 C 0 1 Y N N 42.529 15.695 66.093 9.475 -0.389 0.049 C9 LZP 9 LZP C10 C10 C 0 1 Y N N 43.631 15.259 66.961 9.010 -1.691 -0.006 C10 LZP 10 LZP C11 C11 C 0 1 Y N N 43.538 13.993 67.678 7.660 -1.940 -0.140 C11 LZP 11 LZP C12 C12 C 0 1 Y N N 42.331 13.127 67.540 6.758 -0.875 -0.220 C12 LZP 12 LZP C13 C13 C 0 1 Y N N 41.236 13.590 66.657 7.231 0.439 -0.164 C13 LZP 13 LZP C14 C14 C 0 1 N N N 42.248 11.801 68.299 5.316 -1.136 -0.364 C14 LZP 14 LZP C15 C15 C 0 1 N N N 42.471 11.787 69.856 4.810 -2.554 -0.425 C15 LZP 15 LZP C16 C16 C 0 1 N N N 43.737 11.078 70.445 3.310 -2.546 -0.572 C16 LZP 16 LZP C17 C17 C 0 1 N N N 44.149 11.384 71.914 2.563 -3.833 -0.656 C17 LZP 17 LZP C18 C18 C 0 1 N N N 45.098 13.014 73.752 0.467 -2.568 -0.608 C18 LZP 18 LZP C19 C19 C 0 1 N N N 44.643 14.504 74.123 -0.468 -2.567 0.608 C19 LZP 19 LZP C20 C20 C 0 1 N N N 43.899 15.042 71.723 -0.468 -5.097 0.609 C20 LZP 20 LZP C21 C21 C 0 1 N N N 44.868 13.848 71.322 0.467 -5.098 -0.607 C21 LZP 21 LZP N1 N1 N 0 1 N N N 44.674 12.673 72.302 1.215 -3.833 -0.625 N1 LZP 22 LZP N2 N2 N 0 1 N N N 43.483 14.904 73.175 -1.215 -3.832 0.626 N2 LZP 23 LZP O1 O1 O 0 1 N N N 40.196 15.309 65.047 9.052 1.952 0.031 O1 LZP 24 LZP O2 O2 O 0 1 N N N 42.007 10.738 67.715 4.536 -0.210 -0.433 O2 LZP 25 LZP O3 O3 O 0 1 N N N 44.394 10.275 69.764 2.714 -1.497 -0.622 O3 LZP 26 LZP O4 O4 O 0 1 N N N 44.009 10.456 72.738 3.167 -4.881 -0.753 O4 LZP 27 LZP C22 C22 C 0 1 N N N 42.198 15.126 73.716 -2.563 -3.832 0.658 C22 LZP 28 LZP C23 C23 C 0 1 N N N 41.007 15.492 72.796 -3.310 -2.545 0.572 C23 LZP 29 LZP C24 C24 C 0 1 N N N 39.628 14.853 73.147 -4.810 -2.553 0.425 C24 LZP 30 LZP C25 C25 C 0 1 N N N 39.366 13.329 72.874 -5.316 -1.135 0.362 C25 LZP 31 LZP C26 C26 C 0 1 Y N N 40.013 12.525 75.303 -7.231 0.440 0.159 C26 LZP 32 LZP C27 C27 C 0 1 Y N N 39.944 12.289 73.845 -6.758 -0.874 0.218 C27 LZP 33 LZP C28 C28 C 0 1 Y N N 40.460 10.993 73.322 -7.660 -1.940 0.139 C28 LZP 34 LZP C29 C29 C 0 1 Y N N 41.016 9.989 74.231 -9.010 -1.691 0.003 C29 LZP 35 LZP C30 C30 C 0 1 Y N N 41.070 10.257 75.672 -9.475 -0.389 -0.055 C30 LZP 36 LZP C31 C31 C 0 1 Y N N 40.569 11.540 76.273 -8.587 0.676 0.022 C31 LZP 37 LZP C32 C32 C 0 1 N N N 39.476 12.058 78.529 -10.464 2.123 -0.177 C32 LZP 38 LZP C33 C33 C 0 1 Y N N 37.717 14.186 78.404 -10.821 4.258 -1.434 C33 LZP 39 LZP C34 C34 C 0 1 Y N N 39.149 13.586 78.692 -10.790 3.593 -0.222 C34 LZP 40 LZP C35 C35 C 0 1 Y N N 40.198 14.546 79.130 -11.058 4.278 0.948 C35 LZP 41 LZP C36 C36 C 0 1 Y N N 39.927 15.984 79.290 -11.357 5.627 0.907 C36 LZP 42 LZP C37 C37 C 0 1 Y N N 38.484 16.536 78.990 -11.387 6.292 -0.305 C37 LZP 43 LZP C38 C38 C 0 1 Y N N 37.439 15.614 78.560 -11.118 5.607 -1.475 C38 LZP 44 LZP O5 O5 O 0 1 N N N 41.955 15.022 74.946 -3.167 -4.880 0.756 O5 LZP 45 LZP O6 O6 O 0 1 N N N 41.134 16.249 71.824 -2.714 -1.496 0.621 O6 LZP 46 LZP O7 O7 O 0 1 N N N 38.699 12.998 71.883 -4.536 -0.210 0.430 O7 LZP 47 LZP O8 O8 O 0 1 N N N 40.643 11.770 77.688 -9.052 1.952 -0.035 O8 LZP 48 LZP H1 H1 H 0 1 N N N 39.316 21.233 66.425 11.568 6.166 -1.813 H1 LZP 49 LZP H2 H2 H 0 1 N N N 37.640 20.413 68.142 11.622 7.345 0.348 H2 LZP 50 LZP H3 H3 H 0 1 N N N 37.012 17.824 68.236 11.139 6.122 2.430 H3 LZP 51 LZP H4 H4 H 0 1 N N N 38.106 16.207 66.606 10.606 3.719 2.350 H4 LZP 52 LZP H6 H6 H 0 1 N N N 40.398 19.631 64.806 11.039 3.763 -1.892 H6 LZP 53 LZP H7 H7 H 0 1 N N N 39.379 16.629 63.648 10.973 1.666 -0.672 H7 LZP 54 LZP H7A H7A H 0 1 N N N 41.035 17.068 64.345 10.794 1.647 1.099 H7A LZP 55 LZP H9 H9 H 0 1 N N N 42.619 16.637 65.573 10.533 -0.201 0.154 H9 LZP 56 LZP H10 H10 H 0 1 N N N 44.511 15.877 67.068 9.706 -2.514 0.055 H10 LZP 57 LZP H11 H11 H 0 1 N N N 44.351 13.679 68.316 7.300 -2.958 -0.184 H11 LZP 58 LZP H13 H13 H 0 1 N N N 40.362 12.964 66.555 6.540 1.267 -0.225 H13 LZP 59 LZP H15 H15 H 0 1 N N N 42.534 12.840 70.168 5.256 -3.062 -1.280 H15 LZP 60 LZP H15A H15A H 0 0 N N N 41.630 11.191 70.239 5.082 -3.077 0.491 H15A LZP 61 LZP H18 H18 H 0 1 N N N 46.192 12.937 73.838 -0.120 -2.479 -1.522 H18 LZP 62 LZP H18A H18A H 0 0 N N N 44.616 12.307 74.444 1.164 -1.733 -0.535 H18A LZP 63 LZP H19 H19 H 0 1 N N N 44.303 14.543 75.168 0.120 -2.477 1.521 H19 LZP 64 LZP H19A H19A H 0 0 N N N 45.487 15.200 74.006 -1.164 -1.732 0.533 H19A LZP 65 LZP H20 H20 H 0 1 N N N 44.423 15.999 71.584 -1.164 -5.933 0.536 H20 LZP 66 LZP H20A H20A H 0 0 N N N 43.003 15.012 71.085 0.120 -5.187 1.523 H20A LZP 67 LZP H21 H21 H 0 1 N N N 44.634 13.515 70.300 1.164 -5.934 -0.532 H21 LZP 68 LZP H21A H21A H 0 0 N N N 45.911 14.193 71.367 -0.120 -5.189 -1.520 H21A LZP 69 LZP H24 H24 H 0 1 N N N 39.496 14.994 74.230 -5.082 -3.078 -0.491 H24 LZP 70 LZP H24A H24A H 0 0 N N N 38.931 15.359 72.463 -5.256 -3.061 1.280 H24A LZP 71 LZP H26 H26 H 0 1 N N N 39.640 13.463 75.686 -6.540 1.267 0.224 H26 LZP 72 LZP H28 H28 H 0 1 N N N 40.424 10.792 72.261 -7.300 -2.957 0.183 H28 LZP 73 LZP H29 H29 H 0 1 N N N 41.386 9.052 73.841 -9.706 -2.514 -0.058 H29 LZP 74 LZP H30 H30 H 0 1 N N N 41.485 9.504 76.326 -10.533 -0.201 -0.161 H30 LZP 75 LZP H32 H32 H 0 1 N N N 39.674 11.648 79.530 -10.972 1.664 0.671 H32 LZP 76 LZP H32A H32A H 0 0 N N N 38.608 11.602 78.030 -10.796 1.648 -1.100 H32A LZP 77 LZP H33 H33 H 0 1 N N N 36.924 13.526 78.084 -10.607 3.724 -2.348 H33 LZP 78 LZP H35 H35 H 0 1 N N N 41.191 14.176 79.337 -11.034 3.759 1.895 H35 LZP 79 LZP H36 H36 H 0 1 N N N 40.711 16.654 79.610 -11.567 6.162 1.821 H36 LZP 80 LZP H37 H37 H 0 1 N N N 38.269 17.589 79.102 -11.622 7.345 -0.337 H37 LZP 81 LZP H38 H38 H 0 1 N N N 36.448 15.990 78.354 -11.143 6.126 -2.422 H38 LZP 82 # 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 LZP C1 C2 DOUB Y N 1 LZP C1 C6 SING Y N 2 LZP C2 C3 SING Y N 3 LZP C3 C4 DOUB Y N 4 LZP C4 C5 SING Y N 5 LZP C5 C6 DOUB Y N 6 LZP C5 C7 SING N N 7 LZP C7 O1 SING N N 8 LZP C8 C9 DOUB Y N 9 LZP C8 C13 SING Y N 10 LZP C8 O1 SING N N 11 LZP C9 C10 SING Y N 12 LZP C10 C11 DOUB Y N 13 LZP C11 C12 SING Y N 14 LZP C12 C13 DOUB Y N 15 LZP C12 C14 SING N N 16 LZP C14 C15 SING N N 17 LZP C14 O2 DOUB N N 18 LZP C15 C16 SING N N 19 LZP C16 C17 SING N N 20 LZP C16 O3 DOUB N N 21 LZP C17 N1 SING N N 22 LZP C17 O4 DOUB N N 23 LZP C18 C19 SING N N 24 LZP C18 N1 SING N N 25 LZP C19 N2 SING N N 26 LZP C20 C21 SING N N 27 LZP C20 N2 SING N N 28 LZP C21 N1 SING N N 29 LZP N2 C22 SING N N 30 LZP C22 C23 SING N N 31 LZP C22 O5 DOUB N N 32 LZP C23 C24 SING N N 33 LZP C23 O6 DOUB N N 34 LZP C24 C25 SING N N 35 LZP C25 C27 SING N N 36 LZP C25 O7 DOUB N N 37 LZP C26 C27 DOUB Y N 38 LZP C26 C31 SING Y N 39 LZP C27 C28 SING Y N 40 LZP C28 C29 DOUB Y N 41 LZP C29 C30 SING Y N 42 LZP C30 C31 DOUB Y N 43 LZP C31 O8 SING N N 44 LZP C32 C34 SING N N 45 LZP C32 O8 SING N N 46 LZP C33 C34 DOUB Y N 47 LZP C33 C38 SING Y N 48 LZP C34 C35 SING Y N 49 LZP C35 C36 DOUB Y N 50 LZP C36 C37 SING Y N 51 LZP C37 C38 DOUB Y N 52 LZP C1 H1 SING N N 53 LZP C2 H2 SING N N 54 LZP C3 H3 SING N N 55 LZP C4 H4 SING N N 56 LZP C6 H6 SING N N 57 LZP C7 H7 SING N N 58 LZP C7 H7A SING N N 59 LZP C9 H9 SING N N 60 LZP C10 H10 SING N N 61 LZP C11 H11 SING N N 62 LZP C13 H13 SING N N 63 LZP C15 H15 SING N N 64 LZP C15 H15A SING N N 65 LZP C18 H18 SING N N 66 LZP C18 H18A SING N N 67 LZP C19 H19 SING N N 68 LZP C19 H19A SING N N 69 LZP C20 H20 SING N N 70 LZP C20 H20A SING N N 71 LZP C21 H21 SING N N 72 LZP C21 H21A SING N N 73 LZP C24 H24 SING N N 74 LZP C24 H24A SING N N 75 LZP C26 H26 SING N N 76 LZP C28 H28 SING N N 77 LZP C29 H29 SING N N 78 LZP C30 H30 SING N N 79 LZP C32 H32 SING N N 80 LZP C32 H32A SING N N 81 LZP C33 H33 SING N N 82 LZP C35 H35 SING N N 83 LZP C36 H36 SING N N 84 LZP C37 H37 SING N N 85 LZP C38 H38 SING N N 86 # 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 LZP SMILES ACDLabs 10.04 "O=C(C(=O)CC(=O)c2cccc(OCc1ccccc1)c2)N5CCN(C(=O)C(=O)CC(=O)c4cccc(OCc3ccccc3)c4)CC5" LZP SMILES_CANONICAL CACTVS 3.341 "O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5ccccc5)c4" LZP SMILES CACTVS 3.341 "O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(OCc5ccccc5)c4" LZP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COc2cccc(c2)C(=O)CC(=O)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(c4)OCc5ccccc5" LZP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COc2cccc(c2)C(=O)CC(=O)C(=O)N3CCN(CC3)C(=O)C(=O)CC(=O)c4cccc(c4)OCc5ccccc5" LZP InChI InChI 1.03 "InChI=1S/C38H34N2O8/c41-33(29-13-7-15-31(21-29)47-25-27-9-3-1-4-10-27)23-35(43)37(45)39-17-19-40(20-18-39)38(46)36(44)24-34(42)30-14-8-16-32(22-30)48-26-28-11-5-2-6-12-28/h1-16,21-22H,17-20,23-26H2" LZP InChIKey InChI 1.03 WITKJXOKUUWDOW-UHFFFAOYSA-N # 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 LZP "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-oxobutane-1,3-dione}" LZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[4-[2,4-dioxo-4-(3-phenylmethoxyphenyl)butanoyl]piperazin-1-yl]-4-(3-phenylmethoxyphenyl)butane-1,2,4-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LZP "Create component" 2008-09-04 RCSB LZP "Modify aromatic_flag" 2011-06-04 RCSB LZP "Modify descriptor" 2011-06-04 RCSB #