data_CDZ # _chem_comp.id CDZ _chem_comp.name "3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H36 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-03 _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 400.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDZ _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 2QNV _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 CDZ CAC CAC C 0 1 N N N 14.134 17.924 21.072 4.732 1.556 0.449 CAC CDZ 1 CDZ CAT CAT C 0 1 N N N 12.827 18.662 21.369 3.754 1.344 1.576 CAT CDZ 2 CDZ CAD CAD C 0 1 N N N 12.875 20.013 22.087 4.226 0.762 2.883 CAD CDZ 3 CDZ CAN CAN C 0 1 N N N 11.599 18.118 21.007 2.494 1.666 1.419 CAN CDZ 4 CDZ CAQ CAQ C 0 1 N N N 11.389 16.902 20.364 2.022 2.248 0.111 CAQ CDZ 5 CDZ CBC CBC C 0 1 N N N 11.122 15.705 21.287 0.865 1.408 -0.433 CBC CDZ 6 CDZ CAR CAR C 0 1 N N N 9.624 15.377 21.299 0.421 2.033 -1.757 CAR CDZ 7 CDZ CAO CAO C 0 1 N N N 9.325 14.325 22.162 -0.721 1.235 -2.331 CAO CDZ 8 CDZ CAU CAU C 0 1 N N N 8.479 13.242 21.954 -1.879 1.809 -2.545 CAU CDZ 9 CDZ CAF CAF C 0 1 N N N 7.722 13.078 20.635 -2.081 3.257 -2.180 CAF CDZ 10 CDZ CAE CAE C 0 1 N N N 8.310 12.198 23.059 -3.009 1.021 -3.156 CAE CDZ 11 CDZ CAW CAW C 0 1 N N N 11.584 15.960 22.728 -0.286 1.518 0.541 CAW CDZ 12 CDZ OAJ OAJ O 0 1 N N N 10.836 16.590 23.482 -0.805 2.722 0.848 OAJ CDZ 13 CDZ CAY CAY C 0 1 N N N 11.859 14.515 20.667 1.399 0.022 -0.732 CAY CDZ 14 CDZ OAL OAL O 0 1 N N N 11.465 14.076 19.441 2.323 -0.141 -1.504 OAL CDZ 15 CDZ CBA CBA C 0 1 N N N 12.925 13.907 21.332 0.788 -1.077 -0.082 CBA CDZ 16 CDZ CAV CAV C 0 1 N N N 13.688 12.733 20.705 1.253 -2.387 -0.330 CAV CDZ 17 CDZ OAI OAI O 0 1 N N N 14.620 12.221 21.322 1.746 -3.037 0.570 OAI CDZ 18 CDZ CBB CBB C 0 1 N N N 13.340 12.213 19.308 1.140 -2.978 -1.712 CBB CDZ 19 CDZ CAH CAH C 0 1 N N N 14.531 12.475 18.383 2.208 -4.058 -1.894 CAH CDZ 20 CDZ CAG CAG C 0 1 N N N 13.005 10.721 19.371 -0.248 -3.597 -1.889 CAG CDZ 21 CDZ CAX CAX C 0 1 N N N 13.351 14.366 22.572 -0.279 -0.872 0.808 CAX CDZ 22 CDZ OAK OAK O 0 1 N N N 14.366 13.709 23.192 -0.835 -1.945 1.407 OAK CDZ 23 CDZ CAZ CAZ C 0 1 N N N 12.788 15.471 23.220 -0.787 0.395 1.099 CAZ CDZ 24 CDZ CAP CAP C 0 1 N N N 13.478 16.048 24.459 -1.935 0.514 2.069 CAP CDZ 25 CDZ CAM CAM C 0 1 N N N 12.869 17.222 24.896 -3.237 0.338 1.331 CAM CDZ 26 CDZ CAS CAS C 0 1 N N N 12.456 17.520 26.191 -4.057 -0.625 1.670 CAS CDZ 27 CDZ CAB CAB C 0 1 N N N 12.667 16.514 27.325 -3.715 -1.536 2.820 CAB CDZ 28 CDZ CAA CAA C 0 1 N N N 11.793 18.866 26.492 -5.344 -0.821 0.910 CAA CDZ 29 CDZ HAC HAC H 0 1 N N N 14.218 17.747 19.990 5.724 1.232 0.763 HAC CDZ 30 CDZ HACA HACA H 0 0 N N N 14.984 18.534 21.411 4.418 0.975 -0.419 HACA CDZ 31 CDZ HACB HACB H 0 0 N N N 14.139 16.960 21.602 4.761 2.614 0.187 HACB CDZ 32 CDZ HAD HAD H 0 1 N N N 12.887 19.850 23.175 4.537 1.568 3.548 HAD CDZ 33 CDZ HADA HADA H 0 0 N N N 13.784 20.555 21.788 3.413 0.203 3.346 HADA CDZ 34 CDZ HADB HADB H 0 0 N N N 11.989 20.605 21.814 5.068 0.095 2.701 HADB CDZ 35 CDZ HAN HAN H 0 1 N N N 10.720 18.698 21.249 1.793 1.514 2.226 HAN CDZ 36 CDZ HAQ HAQ H 0 1 N N N 10.511 17.020 19.712 1.684 3.272 0.270 HAQ CDZ 37 CDZ HAQA HAQA H 0 0 N N N 12.323 16.674 19.829 2.843 2.244 -0.606 HAQA CDZ 38 CDZ HAR HAR H 0 1 N N N 9.072 16.269 21.629 0.096 3.059 -1.583 HAR CDZ 39 CDZ HARA HARA H 0 0 N N N 9.334 15.076 20.282 1.255 2.031 -2.458 HARA CDZ 40 CDZ HAO HAO H 0 1 N N N 9.817 14.355 23.123 -0.585 0.190 -2.567 HAO CDZ 41 CDZ HAF HAF H 0 1 N N N 6.641 13.039 20.835 -1.731 3.890 -2.995 HAF CDZ 42 CDZ HAFA HAFA H 0 0 N N N 7.942 13.932 19.977 -3.141 3.444 -2.006 HAFA CDZ 43 CDZ HAFB HAFB H 0 0 N N N 8.038 12.146 20.145 -1.519 3.486 -1.275 HAFB CDZ 44 CDZ HAE HAE H 0 1 N N N 8.269 11.194 22.612 -3.594 0.551 -2.365 HAE CDZ 45 CDZ HAEA HAEA H 0 0 N N N 9.162 12.257 23.752 -3.649 1.690 -3.732 HAEA CDZ 46 CDZ HAEB HAEB H 0 0 N N N 7.377 12.393 23.608 -2.603 0.253 -3.813 HAEB CDZ 47 CDZ HBB HBB H 0 1 N N N 12.455 12.735 18.915 1.285 -2.194 -2.455 HBB CDZ 48 CDZ HAH HAH H 0 1 N N N 14.181 12.538 17.342 2.062 -4.841 -1.151 HAH CDZ 49 CDZ HAHA HAHA H 0 0 N N N 15.013 13.423 18.665 2.126 -4.485 -2.894 HAHA CDZ 50 CDZ HAHB HAHB H 0 0 N N N 15.256 11.653 18.477 3.196 -3.616 -1.768 HAHB CDZ 51 CDZ HAG HAG H 0 1 N N N 12.925 10.319 18.350 -1.009 -2.828 -1.759 HAG CDZ 52 CDZ HAGA HAGA H 0 0 N N N 13.801 10.189 19.912 -0.330 -4.025 -2.888 HAGA CDZ 53 CDZ HAGB HAGB H 0 0 N N N 12.048 10.582 19.896 -0.393 -4.381 -1.145 HAGB CDZ 54 CDZ HOAK HOAK H 0 0 N N N 15.070 13.556 22.572 -0.422 -2.803 1.242 HOAK CDZ 55 CDZ HAP HAP H 0 1 N N N 13.428 15.304 25.268 -1.844 -0.257 2.835 HAP CDZ 56 CDZ HAPA HAPA H 0 0 N N N 14.519 16.283 24.192 -1.913 1.497 2.539 HAPA CDZ 57 CDZ HAM HAM H 0 1 N N N 12.699 17.983 24.149 -3.493 1.007 0.522 HAM CDZ 58 CDZ HAB HAB H 0 1 N N N 12.718 15.497 26.909 -4.022 -1.070 3.757 HAB CDZ 59 CDZ HABA HABA H 0 0 N N N 13.607 16.743 27.848 -4.237 -2.485 2.699 HABA CDZ 60 CDZ HABB HABB H 0 0 N N N 11.828 16.579 28.033 -2.640 -1.712 2.837 HABB CDZ 61 CDZ HAA HAA H 0 1 N N N 11.634 18.963 27.576 -5.174 -1.505 0.079 HAA CDZ 62 CDZ HAAA HAAA H 0 0 N N N 12.444 19.681 26.143 -6.099 -1.238 1.576 HAAA CDZ 63 CDZ HAAB HAAB H 0 0 N N N 10.825 18.922 25.973 -5.689 0.139 0.525 HAAB CDZ 64 CDZ H36 H36 H 0 1 N N N 11.280 16.752 24.306 -1.585 2.730 1.420 H36 CDZ 65 # 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 CDZ CAC CAT SING N N 1 CDZ CAC HAC SING N N 2 CDZ CAC HACA SING N N 3 CDZ CAC HACB SING N N 4 CDZ CAT CAD SING N N 5 CDZ CAT CAN DOUB N N 6 CDZ CAD HAD SING N N 7 CDZ CAD HADA SING N N 8 CDZ CAD HADB SING N N 9 CDZ CAN CAQ SING N N 10 CDZ CAN HAN SING N N 11 CDZ CAQ CBC SING N N 12 CDZ CAQ HAQ SING N N 13 CDZ CAQ HAQA SING N N 14 CDZ CBC CAR SING N N 15 CDZ CBC CAW SING N N 16 CDZ CBC CAY SING N N 17 CDZ CAR CAO SING N N 18 CDZ CAR HAR SING N N 19 CDZ CAR HARA SING N N 20 CDZ CAO CAU DOUB N N 21 CDZ CAO HAO SING N N 22 CDZ CAU CAF SING N N 23 CDZ CAU CAE SING N N 24 CDZ CAF HAF SING N N 25 CDZ CAF HAFA SING N N 26 CDZ CAF HAFB SING N N 27 CDZ CAE HAE SING N N 28 CDZ CAE HAEA SING N N 29 CDZ CAE HAEB SING N N 30 CDZ CAW OAJ SING N N 31 CDZ CAW CAZ DOUB N N 32 CDZ CAY OAL DOUB N N 33 CDZ CAY CBA SING N N 34 CDZ CBA CAV SING N N 35 CDZ CBA CAX DOUB N N 36 CDZ CAV OAI DOUB N N 37 CDZ CAV CBB SING N N 38 CDZ CBB CAH SING N N 39 CDZ CBB CAG SING N N 40 CDZ CBB HBB SING N N 41 CDZ CAH HAH SING N N 42 CDZ CAH HAHA SING N N 43 CDZ CAH HAHB SING N N 44 CDZ CAG HAG SING N N 45 CDZ CAG HAGA SING N N 46 CDZ CAG HAGB SING N N 47 CDZ CAX OAK SING N N 48 CDZ CAX CAZ SING N N 49 CDZ OAK HOAK SING N N 50 CDZ CAZ CAP SING N N 51 CDZ CAP CAM SING N N 52 CDZ CAP HAP SING N N 53 CDZ CAP HAPA SING N N 54 CDZ CAM CAS DOUB N N 55 CDZ CAM HAM SING N N 56 CDZ CAS CAB SING N N 57 CDZ CAS CAA SING N N 58 CDZ CAB HAB SING N N 59 CDZ CAB HABA SING N N 60 CDZ CAB HABB SING N N 61 CDZ CAA HAA SING N N 62 CDZ CAA HAAA SING N N 63 CDZ CAA HAAB SING N N 64 CDZ OAJ H36 SING N N 65 # 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 CDZ SMILES ACDLabs 10.04 "O=C(C1=C(O)C(=C(O)C(C1=O)(C\C=C(/C)C)C\C=C(/C)C)C\C=C(/C)C)C(C)C" CDZ SMILES_CANONICAL CACTVS 3.341 "CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C" CDZ SMILES CACTVS 3.341 "CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O)CC=C(C)C" CDZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O" CDZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O" CDZ InChI InChI 1.03 "InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3" CDZ InChIKey InChI 1.03 UNCDMWKTFLUPHZ-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 CDZ "SYSTEMATIC NAME" ACDLabs 10.04 "3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one" CDZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CDZ "Create component" 2007-12-03 RCSB CDZ "Modify descriptor" 2011-06-04 RCSB #