data_ZYD
# 
_chem_comp.id                                    ZYD 
_chem_comp.name                                  "(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H44 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-27 
_chem_comp.pdbx_modified_date                    2011-08-26 
_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                        416.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYD 
_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        3P8X 
_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 
ZYD C1   C1   C 0 1 N N S 13.992 17.617 35.199 3.938  2.518  -1.608 C1   ZYD 1  
ZYD O1   O1   O 0 1 N N N 13.000 17.058 36.076 2.534  2.751  -1.744 O1   ZYD 2  
ZYD C2   C2   C 0 1 N N N 14.619 16.527 34.281 4.559  3.611  -0.732 C2   ZYD 3  
ZYD O2   O2   O 0 1 N N N 16.773 17.712 34.154 4.422  4.674  1.432  O2   ZYD 4  
ZYD C3   C3   C 0 1 N N R 15.711 17.173 33.343 3.947  3.563  0.668  C3   ZYD 5  
ZYD O3   O3   O 0 1 N N N 4.358  26.326 34.551 -6.724 2.326  -1.451 O3   ZYD 6  
ZYD C4   C4   C 0 1 N N N 15.109 18.324 32.443 4.345  2.258  1.365  C4   ZYD 7  
ZYD C5   C5   C 0 1 N N N 14.311 19.332 33.312 3.878  1.098  0.508  C5   ZYD 8  
ZYD C6   C6   C 0 1 N N N 14.498 20.664 33.120 3.228  0.043  1.040  C6   ZYD 9  
ZYD C7   C7   C 0 1 N N N 13.807 21.771 33.910 2.793  -1.059 0.179  C7   ZYD 10 
ZYD C8   C8   C 0 1 N N N 13.640 23.018 33.418 2.150  -2.102 0.705  C8   ZYD 11 
ZYD C9   C9   C 0 1 N N N 14.123 23.411 32.000 1.840  -2.204 2.191  C9   ZYD 12 
ZYD C10  C10  C 0 1 N N N 13.377 18.703 34.338 4.171  1.179  -0.938 C10  ZYD 13 
ZYD C11  C11  C 0 1 N N N 12.976 24.162 31.229 0.367  -2.540 2.414  C11  ZYD 14 
ZYD C12  C12  C 0 1 N N N 12.245 25.268 32.099 -0.087 -3.721 1.541  C12  ZYD 15 
ZYD C13  C13  C 0 1 N N R 11.753 24.725 33.504 0.145  -3.337 0.098  C13  ZYD 16 
ZYD C14  C14  C 0 1 N N R 12.955 24.139 34.234 1.676  -3.256 -0.127 C14  ZYD 17 
ZYD C15  C15  C 0 1 N N N 12.446 23.771 35.645 1.742  -3.081 -1.646 C15  ZYD 18 
ZYD C16  C16  C 0 1 N N N 11.356 24.886 35.889 0.669  -4.085 -2.154 C16  ZYD 19 
ZYD C17  C17  C 0 1 N N N 11.294 25.743 34.556 -0.317 -4.297 -0.988 C17  ZYD 20 
ZYD C18  C18  C 0 1 N N N 10.610 23.628 33.288 -0.473 -1.962 -0.164 C18  ZYD 21 
ZYD C19  C19  C 0 1 N N N 12.073 19.041 34.441 4.617  0.125  -1.621 C19  ZYD 22 
ZYD C20  C20  C 0 1 N N N 9.582  23.996 32.173 -1.973 -2.011 0.133  C20  ZYD 23 
ZYD C21  C21  C 0 1 N N N 8.349  24.676 32.787 -2.590 -0.636 -0.130 C21  ZYD 24 
ZYD C22  C22  C 0 1 N N N 7.213  24.747 31.744 -4.090 -0.685 0.168  C22  ZYD 25 
ZYD C23  C23  C 0 1 N N N 5.989  25.432 32.383 -4.707 0.690  -0.095 C23  ZYD 26 
ZYD C24  C24  C 0 1 N N N 5.236  24.421 33.282 -6.207 0.641  0.203  C24  ZYD 27 
ZYD C25  C25  C 0 1 N N N 4.006  25.064 33.966 -6.824 2.016  -0.060 C25  ZYD 28 
ZYD C26  C26  C 0 1 N N N 2.864  25.265 32.947 -6.076 3.075  0.753  C26  ZYD 29 
ZYD C27  C27  C 0 1 N N N 3.532  24.118 35.077 -8.297 2.002  0.355  C27  ZYD 30 
ZYD H1   H1   H 0 1 N N N 14.787 18.045 35.827 4.408  2.524  -2.592 H1   ZYD 31 
ZYD HO1  HO1  H 0 1 N N N 12.636 17.745 36.622 2.078  2.094  -2.288 HO1  ZYD 32 
ZYD H2   H2   H 0 1 N N N 15.089 15.752 34.905 5.635  3.451  -0.663 H2   ZYD 33 
ZYD H2A  H2A  H 0 1 N N N 13.830 16.075 33.662 4.367  4.586  -1.179 H2A  ZYD 34 
ZYD HO2  HO2  H 0 1 N N N 17.433 18.102 33.593 4.074  4.708  2.334  HO2  ZYD 35 
ZYD H3   H3   H 0 1 N N N 16.092 16.386 32.676 2.861  3.615  0.590  H3   ZYD 36 
ZYD HO3  HO3  H 0 1 N N N 3.593  26.707 34.966 -7.097 3.185  -1.691 HO3  ZYD 37 
ZYD H4   H4   H 0 1 N N N 15.930 18.854 31.939 5.428  2.218  1.479  H4   ZYD 38 
ZYD H4A  H4A  H 0 1 N N N 14.436 17.881 31.694 3.870  2.205  2.345  H4A  ZYD 39 
ZYD H6   H6   H 0 1 N N N 15.191 20.963 32.347 3.028  0.010  2.101  H6   ZYD 40 
ZYD H7   H7   H 0 1 N N N 13.437 21.549 34.900 2.993  -1.027 -0.882 H7   ZYD 41 
ZYD H9   H9   H 0 1 N N N 14.998 24.073 32.085 2.457  -2.985 2.634  H9   ZYD 42 
ZYD H9A  H9A  H 0 1 N N N 14.399 22.502 31.445 2.068  -1.252 2.671  H9A  ZYD 43 
ZYD H11  H11  H 0 1 N N N 13.420 24.655 30.351 0.215  -2.795 3.463  H11  ZYD 44 
ZYD H11A H11A H 0 0 N N N 12.226 23.418 30.921 -0.238 -1.666 2.171  H11A ZYD 45 
ZYD H12  H12  H 0 1 N N N 12.952 26.092 32.275 0.496  -4.609 1.786  H12  ZYD 46 
ZYD H12A H12A H 0 0 N N N 11.367 25.624 31.539 -1.147 -3.918 1.706  H12A ZYD 47 
ZYD H14  H14  H 0 1 N N N 13.786 24.851 34.349 2.162  -4.181 0.184  H14  ZYD 48 
ZYD H15  H15  H 0 1 N N N 12.019 22.758 35.682 1.481  -2.062 -1.929 H15  ZYD 49 
ZYD H15A H15A H 0 0 N N N 13.248 23.802 36.397 2.729  -3.348 -2.023 H15A ZYD 50 
ZYD H16  H16  H 0 1 N N N 10.378 24.430 36.102 0.150  -3.673 -3.020 H16  ZYD 51 
ZYD H16A H16A H 0 0 N N N 11.636 25.520 36.743 1.138  -5.034 -2.415 H16A ZYD 52 
ZYD H17  H17  H 0 1 N N N 11.955 26.621 34.598 -0.276 -5.325 -0.627 H17  ZYD 53 
ZYD H17A H17A H 0 0 N N N 10.280 26.119 34.353 -1.328 -4.047 -1.309 H17A ZYD 54 
ZYD H18  H18  H 0 1 N N N 11.095 22.682 33.005 0.002  -1.222 0.480  H18  ZYD 55 
ZYD H18A H18A H 0 0 N N N 10.060 23.518 34.235 -0.318 -1.688 -1.208 H18A ZYD 56 
ZYD H19  H19  H 0 1 N N N 11.654 19.785 33.780 4.823  0.213  -2.678 H19  ZYD 57 
ZYD H19A H19A H 0 0 N N N 11.449 18.567 35.185 4.774  -0.818 -1.117 H19A ZYD 58 
ZYD H20  H20  H 0 1 N N N 10.056 24.684 31.458 -2.447 -2.751 -0.512 H20  ZYD 59 
ZYD H20A H20A H 0 0 N N N 9.268  23.078 31.654 -2.127 -2.286 1.176  H20A ZYD 60 
ZYD H21  H21  H 0 1 N N N 8.009  24.095 33.657 -2.116 0.104  0.515  H21  ZYD 61 
ZYD H21A H21A H 0 0 N N N 8.616  25.695 33.104 -2.435 -0.361 -1.173 H21A ZYD 62 
ZYD H22  H22  H 0 1 N N N 7.548  25.327 30.871 -4.564 -1.425 -0.477 H22  ZYD 63 
ZYD H22A H22A H 0 0 N N N 6.942  23.731 31.423 -4.245 -0.960 1.211  H22A ZYD 64 
ZYD H23  H23  H 0 1 N N N 6.324  26.284 32.993 -4.233 1.430  0.550  H23  ZYD 65 
ZYD H23A H23A H 0 0 N N N 5.315  25.789 31.590 -4.552 0.965  -1.138 H23A ZYD 66 
ZYD H24  H24  H 0 1 N N N 4.894  23.582 32.659 -6.681 -0.099 -0.442 H24  ZYD 67 
ZYD H24A H24A H 0 0 N N N 5.924  24.061 34.061 -6.362 0.367  1.246  H24A ZYD 68 
ZYD H26  H26  H 0 1 N N N 2.596  24.296 32.500 -6.515 4.055  0.566  H26  ZYD 69 
ZYD H26A H26A H 0 0 N N N 1.987  25.688 33.458 -6.152 2.839  1.814  H26A ZYD 70 
ZYD H26B H26B H 0 0 N N N 3.195  25.954 32.156 -5.026 3.085  0.457  H26B ZYD 71 
ZYD H27  H27  H 0 1 N N N 3.259  23.146 34.640 -8.830 1.248  -0.224 H27  ZYD 72 
ZYD H27A H27A H 0 0 N N N 4.342  23.977 35.808 -8.373 1.766  1.417  H27A ZYD 73 
ZYD H27B H27B H 0 0 N N N 2.656  24.553 35.580 -8.736 2.982  0.168  H27B ZYD 74 
# 
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 
ZYD C1  O1   SING N N 1  
ZYD C1  C2   SING N N 2  
ZYD C1  C10  SING N N 3  
ZYD C2  C3   SING N N 4  
ZYD O2  C3   SING N N 5  
ZYD C3  C4   SING N N 6  
ZYD O3  C25  SING N N 7  
ZYD C4  C5   SING N N 8  
ZYD C5  C6   DOUB N N 9  
ZYD C5  C10  SING N N 10 
ZYD C6  C7   SING N N 11 
ZYD C7  C8   DOUB N N 12 
ZYD C8  C9   SING N N 13 
ZYD C8  C14  SING N N 14 
ZYD C9  C11  SING N N 15 
ZYD C10 C19  DOUB N N 16 
ZYD C11 C12  SING N N 17 
ZYD C12 C13  SING N Z 18 
ZYD C13 C14  SING N N 19 
ZYD C13 C17  SING N N 20 
ZYD C13 C18  SING N N 21 
ZYD C14 C15  SING N E 22 
ZYD C15 C16  SING N N 23 
ZYD C16 C17  SING N N 24 
ZYD C18 C20  SING N N 25 
ZYD C20 C21  SING N N 26 
ZYD C21 C22  SING N N 27 
ZYD C22 C23  SING N N 28 
ZYD C23 C24  SING N N 29 
ZYD C24 C25  SING N N 30 
ZYD C25 C26  SING N N 31 
ZYD C25 C27  SING N N 32 
ZYD C1  H1   SING N N 33 
ZYD O1  HO1  SING N N 34 
ZYD C2  H2   SING N N 35 
ZYD C2  H2A  SING N N 36 
ZYD O2  HO2  SING N N 37 
ZYD C3  H3   SING N N 38 
ZYD O3  HO3  SING N N 39 
ZYD C4  H4   SING N N 40 
ZYD C4  H4A  SING N N 41 
ZYD C6  H6   SING N N 42 
ZYD C7  H7   SING N N 43 
ZYD C9  H9   SING N N 44 
ZYD C9  H9A  SING N N 45 
ZYD C11 H11  SING N N 46 
ZYD C11 H11A SING N N 47 
ZYD C12 H12  SING N N 48 
ZYD C12 H12A SING N N 49 
ZYD C14 H14  SING N N 50 
ZYD C15 H15  SING N N 51 
ZYD C15 H15A SING N N 52 
ZYD C16 H16  SING N N 53 
ZYD C16 H16A SING N N 54 
ZYD C17 H17  SING N N 55 
ZYD C17 H17A SING N N 56 
ZYD C18 H18  SING N N 57 
ZYD C18 H18A SING N N 58 
ZYD C19 H19  SING N N 59 
ZYD C19 H19A SING N N 60 
ZYD C20 H20  SING N N 61 
ZYD C20 H20A SING N N 62 
ZYD C21 H21  SING N N 63 
ZYD C21 H21A SING N N 64 
ZYD C22 H22  SING N N 65 
ZYD C22 H22A SING N N 66 
ZYD C23 H23  SING N N 67 
ZYD C23 H23A SING N N 68 
ZYD C24 H24  SING N N 69 
ZYD C24 H24A SING N N 70 
ZYD C26 H26  SING N N 71 
ZYD C26 H26A SING N N 72 
ZYD C26 H26B SING N N 73 
ZYD C27 H27  SING N N 74 
ZYD C27 H27A SING N N 75 
ZYD C27 H27B SING N N 76 
# 
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 
ZYD SMILES           ACDLabs              12.01 "OC3C(=C)\C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3"                                                                                                                                      
ZYD SMILES_CANONICAL CACTVS               3.370 "CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C"                                                                                                                       
ZYD SMILES           CACTVS               3.370 "CC(C)(O)CCCCCC[C]12CCC[CH]1C(CCC2)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                
ZYD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CCCCCC[C@@]12CCC[C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC2)O"                                                                                                                     
ZYD SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC(C3=C)O)O)CCC2)O"                                                                                                                                           
ZYD InChI            InChI                1.03  "InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1" 
ZYD InChIKey         InChI                1.03  FJGYNKGWOKETAA-AXVRRUDCSA-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 
ZYD "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)" 
ZYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,3S,5Z)-5-[(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyl-octyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZYD "Create component"  2010-10-27 RCSB 
ZYD "Modify descriptor" 2011-06-04 RCSB 
# 
