data_L79
# 
_chem_comp.id                                    L79 
_chem_comp.name                                  "(S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-09 
_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                        378.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L79 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
L79 C    C    C 0 1 N N N 10.732 36.296 45.534 1.978  -0.101 0.596  C    L79 1  
L79 C1   C1   C 0 1 N N S 11.675 35.494 46.168 3.315  0.261  1.299  C1   L79 2  
L79 O    O    O 0 1 N N N 12.673 35.197 45.276 3.740  1.489  0.684  O    L79 3  
L79 C2   C2   C 0 1 N N S 12.373 35.802 44.084 2.603  2.172  0.111  C2   L79 4  
L79 C3   C3   C 0 1 N N R 11.170 36.488 44.227 1.374  1.320  0.435  C3   L79 5  
L79 C4   C4   C 0 1 N N N 11.576 35.080 47.466 4.339  -0.821 1.070  C4   L79 6  
L79 C5   C5   C 0 1 N N N 12.050 33.908 47.882 5.500  -0.526 0.491  C5   L79 7  
L79 C6   C6   C 0 1 N N N 11.959 33.406 49.293 6.499  -1.581 0.268  C6   L79 8  
L79 O1   O1   O 0 1 N N N 12.637 32.415 49.559 7.675  -1.282 -0.318 O1   L79 9  
L79 O7   O7   O 0 1 N N N 11.197 33.921 50.110 6.263  -2.723 0.612  O7   L79 10 
L79 C8   C8   C 0 1 N N N 10.505 37.279 43.122 0.312  1.355  -0.602 C8   L79 11 
L79 C9   C9   C 0 1 N N N 11.399 37.496 41.898 0.550  1.696  -1.878 C9   L79 12 
L79 C10  C10  C 0 1 N N N 12.725 36.749 41.741 1.914  2.049  -2.280 C10  L79 13 
L79 C11  C11  C 0 1 N N N 13.183 35.754 42.808 2.848  2.262  -1.369 C11  L79 14 
L79 C12  C12  C 0 1 Y N N 9.038  37.098 42.791 -1.065 1.006  -0.212 C12  L79 15 
L79 C13  C13  C 0 1 Y N N 8.288  38.095 42.292 -1.683 -0.124 -0.746 C13  L79 16 
L79 C14  C14  C 0 1 Y N N 6.980  37.986 41.982 -2.978 -0.455 -0.380 C14  L79 17 
L79 C15  C15  C 0 1 N N N 6.255  39.197 41.422 -3.585 -1.687 -1.000 C15  L79 18 
L79 C16  C16  C 0 1 N N N 4.756  39.051 41.161 -4.799 -2.150 -0.198 C16  L79 19 
L79 C17  C17  C 0 1 N N N 6.324  40.417 42.339 -2.542 -2.806 -1.026 C17  L79 20 
L79 C18  C18  C 0 1 N N N 6.831  39.656 40.082 -4.019 -1.369 -2.432 C18  L79 21 
L79 C19  C19  C 0 1 Y N N 6.380  36.793 42.188 -3.660 0.336  0.519  C19  L79 22 
L79 C20  C20  C 0 1 N N N 4.915  36.536 41.883 -5.066 0.026  0.966  C20  L79 23 
L79 C21  C21  C 0 1 N N N 4.110  36.211 43.140 -5.877 1.323  1.013  C21  L79 24 
L79 C22  C22  C 0 1 N N N 4.128  37.658 41.205 -5.734 -0.950 0.000  C22  L79 25 
L79 C23  C23  C 0 1 N N N 4.693  35.354 40.942 -5.026 -0.595 2.363  C23  L79 26 
L79 C24  C24  C 0 1 Y N N 7.125  35.789 42.689 -3.049 1.465  1.054  C24  L79 27 
L79 C25  C25  C 0 1 Y N N 8.428  35.918 42.990 -1.764 1.806  0.697  C25  L79 28 
L79 H1A  1H   H 0 1 N N N 10.536 37.252 46.074 2.153  -0.571 -0.372 H1A  L79 29 
L79 H2A  2H   H 0 1 N N N 9.698  35.884 45.593 1.352  -0.728 1.232  H2A  L79 30 
L79 H1   H1   H 0 1 N N N 11.825 35.116 47.206 3.153  0.409  2.367  H1   L79 31 
L79 H2   H2   H 0 1 N N N 13.090 35.675 43.239 2.503  3.169  0.539  H2   L79 32 
L79 H3   H3   H 0 1 N N N 10.515 37.131 43.595 0.951  1.640  1.387  H3   L79 33 
L79 H4   H4   H 0 1 N N N 11.089 35.725 48.216 4.130  -1.836 1.375  H4   L79 34 
L79 H5   H5   H 0 1 N N N 12.520 33.351 47.054 5.709  0.489  0.186  H5   L79 35 
L79 HO1  HO1  H 0 1 N N N 12.579 32.097 50.452 8.332  -1.976 -0.465 HO1  L79 36 
L79 H9   H9   H 0 1 N N N 11.082 38.204 41.114 -0.253 1.709  -2.599 H9   L79 37 
L79 H10  H10  H 0 1 N N N 13.355 36.929 40.853 2.158  2.136  -3.329 H10  L79 38 
L79 H11  H11  H 0 1 N N N 14.028 35.059 42.669 3.842  2.514  -1.707 H11  L79 39 
L79 H13  H13  H 0 1 N N N 8.779  39.069 42.126 -1.148 -0.746 -1.448 H13  L79 40 
L79 H161 1H16 H 0 0 N N N 4.515  39.523 40.180 -4.476 -2.527 0.773  H161 L79 41 
L79 H162 2H16 H 0 0 N N N 4.203  39.717 41.864 -5.322 -2.936 -0.742 H162 L79 42 
L79 H171 1H17 H 0 0 N N N 7.382  40.668 42.587 -2.971 -3.693 -1.492 H171 L79 43 
L79 H172 2H17 H 0 0 N N N 5.792  41.306 41.928 -1.673 -2.479 -1.598 H172 L79 44 
L79 H173 3H17 H 0 0 N N N 5.950  40.168 43.360 -2.237 -3.042 -0.006 H173 L79 45 
L79 H181 1H18 H 0 0 N N N 6.846  38.820 39.344 -4.769 -0.578 -2.418 H181 L79 46 
L79 H182 2H18 H 0 0 N N N 6.299  40.545 39.671 -3.155 -1.038 -3.009 H182 L79 47 
L79 H183 3H18 H 0 0 N N N 7.927  39.845 40.160 -4.441 -2.262 -2.891 H183 L79 48 
L79 H211 1H21 H 0 0 N N N 4.227  37.008 43.911 -5.408 2.019  1.709  H211 L79 49 
L79 H212 2H21 H 0 0 N N N 3.034  36.022 42.916 -5.908 1.769  0.019  H212 L79 50 
L79 H213 3H21 H 0 0 N N N 4.561  35.357 43.698 -6.892 1.105  1.345  H213 L79 51 
L79 H221 1H22 H 0 0 N N N 3.863  37.344 40.168 -6.682 -1.288 0.417  H221 L79 52 
L79 H222 2H22 H 0 0 N N N 3.117  37.728 41.670 -5.907 -0.459 -0.958 H222 L79 53 
L79 H231 1H23 H 0 0 N N N 5.182  34.434 41.339 -6.041 -0.811 2.694  H231 L79 54 
L79 H232 2H23 H 0 0 N N N 3.617  35.165 40.718 -4.449 -1.519 2.334  H232 L79 55 
L79 H233 3H23 H 0 0 N N N 5.277  35.482 40.001 -4.558 0.103  3.058  H233 L79 56 
L79 H24  H24  H 0 1 N N N 6.644  34.812 42.862 -3.588 2.082  1.757  H24  L79 57 
L79 H25  H25  H 0 1 N N N 8.992  35.062 43.397 -1.299 2.685  1.118  H25  L79 58 
# 
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 
L79 C   C1   SING N N 1  
L79 C   C3   SING N N 2  
L79 C   H1A  SING N N 3  
L79 C   H2A  SING N N 4  
L79 C1  O    SING N N 5  
L79 C1  C4   SING N N 6  
L79 C1  H1   SING N N 7  
L79 O   C2   SING N N 8  
L79 C2  C3   SING N N 9  
L79 C2  C11  SING N N 10 
L79 C2  H2   SING N N 11 
L79 C3  C8   SING N N 12 
L79 C3  H3   SING N N 13 
L79 C4  C5   DOUB N E 14 
L79 C4  H4   SING N N 15 
L79 C5  C6   SING N N 16 
L79 C5  H5   SING N N 17 
L79 C6  O1   SING N N 18 
L79 C6  O7   DOUB N N 19 
L79 O1  HO1  SING N N 20 
L79 C8  C9   DOUB N N 21 
L79 C8  C12  SING N N 22 
L79 C9  C10  SING N N 23 
L79 C9  H9   SING N N 24 
L79 C10 C11  DOUB N N 25 
L79 C10 H10  SING N N 26 
L79 C11 H11  SING N N 27 
L79 C12 C13  DOUB Y N 28 
L79 C12 C25  SING Y N 29 
L79 C13 C14  SING Y N 30 
L79 C13 H13  SING N N 31 
L79 C14 C15  SING N N 32 
L79 C14 C19  DOUB Y N 33 
L79 C15 C16  SING N N 34 
L79 C15 C17  SING N N 35 
L79 C15 C18  SING N N 36 
L79 C16 C22  SING N N 37 
L79 C16 H161 SING N N 38 
L79 C16 H162 SING N N 39 
L79 C17 H171 SING N N 40 
L79 C17 H172 SING N N 41 
L79 C17 H173 SING N N 42 
L79 C18 H181 SING N N 43 
L79 C18 H182 SING N N 44 
L79 C18 H183 SING N N 45 
L79 C19 C20  SING N N 46 
L79 C19 C24  SING Y N 47 
L79 C20 C21  SING N N 48 
L79 C20 C22  SING N N 49 
L79 C20 C23  SING N N 50 
L79 C21 H211 SING N N 51 
L79 C21 H212 SING N N 52 
L79 C21 H213 SING N N 53 
L79 C22 H221 SING N N 54 
L79 C22 H222 SING N N 55 
L79 C23 H231 SING N N 56 
L79 C23 H232 SING N N 57 
L79 C23 H233 SING N N 58 
L79 C24 C25  DOUB Y N 59 
L79 C24 H24  SING N N 60 
L79 C25 H25  SING N N 61 
# 
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 
L79 SMILES           ACDLabs              10.04 O=C(O)\C=C\C3OC4C=CC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)C4C3                                                                                                                                  
L79 InChI            InChI                1.02b InChI=1/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+/t17-,19?,22?/m1/s1/f/h26H 
L79 InChIKey         InChI                1.02b WFLQBFXZEVUXMT-FKPBNCDLDP                                                                                                                                                               
L79 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[C@@H]4O[C@@H](C[C@H]34)\C=C\C(O)=O                                                                                                                    
L79 SMILES           CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C3=CC=C[CH]4O[CH](C[CH]34)C=CC(O)=O                                                                                                                           
L79 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)\C=C\C(=O)O)(C)C)C                                                                                                                                  
L79 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C3=CC=CC4C3CC(O4)C=CC(=O)O)(C)C)C                                                                                                                                    
# 
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 
L79 "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid" 
L79 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid"                      
# 
