data_754
# 
_chem_comp.id                                    754 
_chem_comp.name                                  "(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H36 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-29 
_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                        396.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     754 
_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        3A9E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
754 C1   C1   C 0 1 Y N N 47.591 61.292 -5.656  -2.531 0.875  -0.391 C1   754 1  
754 O1   O1   O 0 1 N N N 50.825 63.615 -4.478  0.043  -2.369 -0.573 O1   754 2  
754 C2   C2   C 0 1 Y N N 48.851 60.715 -5.562  -2.474 -0.029 0.651  C2   754 3  
754 O2   O2   O 0 1 N N N 47.327 67.641 -11.872 5.051  1.456  2.069  O2   754 4  
754 C3   C3   C 0 1 Y N N 47.426 62.643 -5.354  -1.732 0.694  -1.508 C3   754 5  
754 O3   O3   O 0 1 N N N 46.229 69.418 -11.254 6.989  1.931  1.085  O3   754 6  
754 C4   C4   C 0 1 N N N 46.376 60.513 -6.073  -3.435 2.080  -0.370 C4   754 7  
754 C5   C5   C 0 1 Y N N 49.932 61.497 -5.166  -1.608 -1.113 0.585  C5   754 8  
754 C6   C6   C 0 1 N N N 49.125 59.267 -5.863  -3.331 0.104  1.884  C6   754 9  
754 C7   C7   C 0 1 Y N N 49.762 62.841 -4.862  -0.801 -1.307 -0.519 C7   754 10 
754 C8   C8   C 0 1 Y N N 48.515 63.420 -4.975  -0.860 -0.394 -1.586 C8   754 11 
754 C9   C9   C 0 1 N N N 46.595 59.011 -5.958  -4.533 1.910  0.678  C9   754 12 
754 C10  C10  C 0 1 N N N 47.939 58.564 -6.510  -3.876 1.525  2.009  C10  754 13 
754 C11  C11  C 0 1 N N N 48.364 64.870 -4.618  -0.015 -0.584 -2.772 C11  754 14 
754 C12  C12  C 0 1 N N N 53.158 64.036 -4.141  1.051  -4.380 0.310  C12  754 15 
754 C13  C13  C 0 1 N N N 46.029 60.875 -7.512  -4.076 2.254  -1.748 C13  754 16 
754 C14  C14  C 0 1 N N N 45.225 60.917 -5.160  -2.609 3.324  -0.038 C14  754 17 
754 C15  C15  C 0 1 N N N 49.461 58.575 -4.547  -2.492 -0.225 3.120  C15  754 18 
754 C16  C16  C 0 1 N N N 50.329 59.192 -6.794  -4.501 -0.879 1.793  C16  754 19 
754 C17  C17  C 0 1 N N N 48.126 65.848 -5.504  1.310  -0.303 -2.711 C17  754 20 
754 C18  C18  C 0 1 N N N 48.477 65.254 -3.173  -0.620 -1.090 -4.056 C18  754 21 
754 C19  C19  C 0 1 N N N 47.984 65.696 -6.948  1.876  0.170  -1.512 C19  754 22 
754 C20  C20  C 0 1 N N N 47.799 66.838 -7.607  3.207  0.452  -1.451 C20  754 23 
754 C21  C21  C 0 1 N N N 47.627 66.940 -9.068  3.772  0.924  -0.255 C21  754 24 
754 C22  C22  C 0 1 N N N 47.133 68.094 -9.550  5.103  1.206  -0.194 C22  754 25 
754 C23  C23  C 0 1 N N N 48.005 65.789 -9.953  2.904  1.118  0.962  C23  754 26 
754 C24  C24  C 0 1 N N N 46.887 68.392 -10.977 5.699  1.533  1.042  C24  754 27 
754 C25  C25  C 0 1 N N N 52.028 63.024 -3.997  0.046  -3.252 0.551  C25  754 28 
754 C26  C26  C 0 1 N N N 52.632 65.449 -4.006  1.055  -5.326 1.513  C26  754 29 
754 H3   H3   H 0 1 N N N 46.445 63.090 -5.415  -1.783 1.400  -2.323 H3   754 30 
754 HO3  HO3  H 0 1 N N N 46.144 69.495 -12.197 7.309  2.133  1.975  HO3  754 31 
754 H5   H5   H 0 1 N N N 50.914 61.053 -5.094  -1.566 -1.813 1.407  H5   754 32 
754 H9   H9   H 0 1 N N N 46.549 58.735 -4.894  -5.077 2.847  0.795  H9   754 33 
754 H9A  H9A  H 0 1 N N N 45.802 58.501 -6.524  -5.220 1.123  0.366  H9A  754 34 
754 H10  H10  H 0 1 N N N 47.957 58.783 -7.588  -4.616 1.565  2.808  H10  754 35 
754 H10A H10A H 0 0 N N N 48.041 57.484 -6.330  -3.060 2.213  2.228  H10A 754 36 
754 H12  H12  H 0 1 N N N 53.905 63.854 -3.355  0.769  -4.933 -0.586 H12  754 37 
754 H12A H12A H 0 0 N N N 53.621 63.918 -5.132  2.047  -3.957 0.177  H12A 754 38 
754 H13  H13  H 0 1 N N N 45.140 60.310 -7.829  -4.658 1.365  -1.993 H13  754 39 
754 H13A H13A H 0 0 N N N 45.821 61.953 -7.579  -4.732 3.125  -1.737 H13A 754 40 
754 H13B H13B H 0 0 N N N 46.876 60.623 -8.168  -3.297 2.396  -2.496 H13B 754 41 
754 H14  H14  H 0 1 N N N 44.319 60.361 -5.443  -1.837 3.461  -0.795 H14  754 42 
754 H14A H14A H 0 0 N N N 45.486 60.686 -4.117  -3.260 4.199  -0.022 H14A 754 43 
754 H14B H14B H 0 0 N N N 45.039 61.996 -5.261  -2.143 3.201  0.939  H14B 754 44 
754 H15  H15  H 0 1 N N N 49.667 57.511 -4.734  -1.652 0.467  3.183  H15  754 45 
754 H15A H15A H 0 0 N N N 50.349 59.047 -4.101  -3.108 -0.130 4.014  H15A 754 46 
754 H15B H15B H 0 0 N N N 48.610 58.668 -3.856  -2.117 -1.246 3.043  H15B 754 47 
754 H16  H16  H 0 1 N N N 50.547 58.140 -7.028  -4.115 -1.896 1.724  H16  754 48 
754 H16A H16A H 0 0 N N N 50.107 59.736 -7.724  -5.123 -0.786 2.683  H16A 754 49 
754 H16B H16B H 0 0 N N N 51.201 59.647 -6.302  -5.096 -0.654 0.908  H16B 754 50 
754 H17  H17  H 0 1 N N N 48.030 66.849 -5.109  1.932  -0.442 -3.583 H17  754 51 
754 H18  H18  H 0 1 N N N 48.345 66.341 -3.071  -0.958 -0.245 -4.656 H18  754 52 
754 H18A H18A H 0 0 N N N 47.700 64.734 -2.594  0.128  -1.655 -4.612 H18A 754 53 
754 H18B H18B H 0 0 N N N 49.469 64.968 -2.794  -1.468 -1.735 -3.828 H18B 754 54 
754 H19  H19  H 0 1 N N N 48.026 64.736 -7.442  1.254  0.309  -0.640 H19  754 55 
754 H20  H20  H 0 1 N N N 47.773 67.752 -7.032  3.829  0.313  -2.323 H20  754 56 
754 H22  H22  H 0 1 N N N 46.896 68.868 -8.835  5.702  1.180  -1.092 H22  754 57 
754 H23  H23  H 0 1 N N N 47.806 66.052 -11.002 2.963  0.233  1.595  H23  754 58 
754 H23A H23A H 0 0 N N N 49.075 65.566 -9.828  3.251  1.988  1.520  H23A 754 59 
754 H23B H23B H 0 0 N N N 47.411 64.905 -9.678  1.871  1.275  0.651  H23B 754 60 
754 H25  H25  H 0 1 N N N 51.909 62.747 -2.939  0.328  -2.699 1.447  H25  754 61 
754 H25A H25A H 0 0 N N N 52.259 62.122 -4.583  -0.950 -3.675 0.683  H25A 754 62 
754 H26  H26  H 0 1 N N N 53.463 66.162 -4.113  0.059  -5.748 1.645  H26  754 63 
754 H26A H26A H 0 0 N N N 51.884 65.638 -4.790  1.771  -6.129 1.341  H26A 754 64 
754 H26B H26B H 0 0 N N N 52.167 65.574 -3.017  1.337  -4.773 2.409  H26B 754 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 
754 C1  C2   DOUB Y N 1  
754 C1  C3   SING Y N 2  
754 C1  C4   SING N N 3  
754 O1  C7   SING N N 4  
754 O1  C25  SING N N 5  
754 C2  C5   SING Y N 6  
754 C2  C6   SING N N 7  
754 O2  C24  DOUB N N 8  
754 C3  C8   DOUB Y N 9  
754 O3  C24  SING N N 10 
754 C4  C9   SING N N 11 
754 C4  C13  SING N N 12 
754 C4  C14  SING N N 13 
754 C5  C7   DOUB Y N 14 
754 C6  C10  SING N N 15 
754 C6  C15  SING N N 16 
754 C6  C16  SING N N 17 
754 C7  C8   SING Y N 18 
754 C8  C11  SING N N 19 
754 C9  C10  SING N N 20 
754 C11 C17  DOUB N N 21 
754 C11 C18  SING N N 22 
754 C12 C25  SING N N 23 
754 C12 C26  SING N N 24 
754 C17 C19  SING N N 25 
754 C19 C20  DOUB N N 26 
754 C20 C21  SING N N 27 
754 C21 C22  DOUB N Z 28 
754 C21 C23  SING N N 29 
754 C22 C24  SING N N 30 
754 C3  H3   SING N N 31 
754 O3  HO3  SING N N 32 
754 C5  H5   SING N N 33 
754 C9  H9   SING N N 34 
754 C9  H9A  SING N N 35 
754 C10 H10  SING N N 36 
754 C10 H10A SING N N 37 
754 C12 H12  SING N N 38 
754 C12 H12A SING N N 39 
754 C13 H13  SING N N 40 
754 C13 H13A SING N N 41 
754 C13 H13B SING N N 42 
754 C14 H14  SING N N 43 
754 C14 H14A SING N N 44 
754 C14 H14B SING N N 45 
754 C15 H15  SING N N 46 
754 C15 H15A SING N N 47 
754 C15 H15B SING N N 48 
754 C16 H16  SING N N 49 
754 C16 H16A SING N N 50 
754 C16 H16B SING N E 51 
754 C17 H17  SING N N 52 
754 C18 H18  SING N N 53 
754 C18 H18A SING N N 54 
754 C18 H18B SING N E 55 
754 C19 H19  SING N N 56 
754 C20 H20  SING N N 57 
754 C22 H22  SING N N 58 
754 C23 H23  SING N N 59 
754 C23 H23A SING N N 60 
754 C23 H23B SING N N 61 
754 C25 H25  SING N N 62 
754 C25 H25A SING N N 63 
754 C26 H26  SING N N 64 
754 C26 H26A SING N N 65 
754 C26 H26B SING N N 66 
# 
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 
754 SMILES           ACDLabs              11.02 "O=C(O)\C=C(\C=C\C=C(/c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)C)C"                                                                                                          
754 SMILES_CANONICAL CACTVS               3.352 "CCCOc1cc2c(cc1\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)(C)CCC2(C)C"                                                                                                            
754 SMILES           CACTVS               3.352 "CCCOc1cc2c(cc1C(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC2(C)C"                                                                                                                
754 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(CCC2(C)C)(C)C"                                                                                                          
754 SMILES           "OpenEye OEToolkits" 1.7.0 "CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(CCC2(C)C)(C)C"                                                                                                                
754 InChI            InChI                1.03  "InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-" 
754 InChIKey         InChI                1.03  HNODNXQAYXJFMQ-LQUSFLDPSA-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 
754 "SYSTEMATIC NAME" ACDLabs              11.02 "(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid" 
754 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
754 "Create component"     2009-10-29 PDBJ 
754 "Modify aromatic_flag" 2011-06-04 RCSB 
754 "Modify descriptor"    2011-06-04 RCSB 
# 
