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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b UNCDMWKTFLUPHZ-UHFFFAOYAN                                                                                                              
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                                                                             
# 
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    
# 
