data_156
# 
_chem_comp.id                                    156 
_chem_comp.name                                  "4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-06 
_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                        362.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     156 
_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        1FCZ 
_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 
156 C1   C1   C 0 1 N N N 34.748 18.156 88.412 0.925  -0.001 7.505  C1   156 1  
156 C2   C2   C 0 1 Y N N 35.791 17.534 87.632 0.285  -0.000 6.173  C2   156 2  
156 C3   C3   C 0 1 Y N N 36.702 18.055 86.759 -1.107 0.004  6.068  C3   156 3  
156 C4   C4   C 0 1 Y N N 37.659 17.378 86.056 -1.704 0.006  4.828  C4   156 4  
156 C5   C5   C 0 1 Y N N 37.790 16.010 86.283 -0.916 0.003  3.672  C5   156 5  
156 C8   C8   C 0 1 N N N 38.681 15.199 85.514 -1.553 0.004  2.346  C8   156 6  
156 C9   C9   C 0 1 N N N 38.903 13.902 85.556 -0.792 0.001  1.231  C9   156 7  
156 C6   C6   C 0 1 Y N N 36.994 15.451 87.262 0.479  -0.007 3.779  C6   156 8  
156 C7   C7   C 0 1 Y N N 36.088 16.161 88.062 1.074  -0.003 5.020  C7   156 9  
156 C10  C10  C 0 1 N N N 39.846 13.144 84.698 -1.426 0.003  -0.088 C10  156 10 
156 C11  C11  C 0 1 Y N N 41.046 13.729 84.075 -0.592 -0.000 -1.309 C11  156 11 
156 C12  C12  C 0 1 Y N N 41.500 13.254 82.849 -1.189 0.000  -2.568 C12  156 12 
156 C13  C13  C 0 1 Y N N 42.637 13.764 82.198 -0.411 -0.001 -3.715 C13  156 13 
156 C14  C14  C 0 1 N N N 43.051 13.168 80.844 -1.123 -0.005 -5.042 C14  156 14 
156 C15  C15  C 0 1 N N N 44.501 13.601 80.505 -0.176 0.423  -6.161 C15  156 15 
156 C16  C16  C 0 1 N N N 44.706 15.080 80.725 1.099  -0.422 -6.065 C16  156 16 
156 C17  C17  C 0 1 N N N 44.592 15.451 82.218 1.867  0.004  -4.816 C17  156 17 
156 C18  C18  C 0 1 Y N N 43.348 14.811 82.823 0.963  -0.003 -3.610 C18  156 18 
156 C19  C19  C 0 1 Y N N 42.876 15.268 84.046 1.563  -0.005 -2.355 C19  156 19 
156 C20  C20  C 0 1 Y N N 41.772 14.759 84.663 0.800  -0.005 -1.210 C20  156 20 
156 C21  C21  C 0 1 N N N 42.081 13.699 79.809 -2.305 0.964  -4.983 C21  156 21 
156 C22  C22  C 0 1 N N N 43.010 11.656 80.873 -1.640 -1.415 -5.332 C22  156 22 
156 C23  C23  C 0 1 N N N 44.483 16.979 82.238 3.028  -0.963 -4.582 C23  156 23 
156 C24  C24  C 0 1 N N N 45.851 15.053 82.986 2.421  1.416  -5.022 C24  156 24 
156 O1   O1   O 0 1 N N N 34.406 19.309 87.847 0.240  0.001  8.508  O1   156 25 
156 O2   O2   O 0 1 N N N 34.218 17.763 89.412 2.268  -0.006 7.607  O2   156 26 
156 O3   O3   O 0 1 N N N 39.514 11.968 84.418 -2.639 0.007  -0.180 O3   156 27 
156 H3   H3   H 0 1 N N N 36.662 19.123 86.606 -1.716 0.007  6.960  H3   156 28 
156 H4   H4   H 0 1 N N N 38.294 17.888 85.347 -2.781 0.010  4.747  H4   156 29 
156 H8   H8   H 0 1 N N N 39.265 15.736 84.782 -2.630 0.008  2.264  H8   156 30 
156 H9   H9   H 0 1 N N N 38.344 13.335 86.286 0.284  -0.002 1.313  H9   156 31 
156 H6   H6   H 0 1 N N N 37.075 14.386 87.424 1.088  -0.010 2.887  H6   156 32 
156 H7   H7   H 0 1 N N N 35.636 15.725 88.941 2.151  -0.007 5.102  H7   156 33 
156 H12  H12  H 0 1 N N N 40.952 12.454 82.374 -2.266 0.004  -2.650 H12  156 34 
156 H151 1H15 H 0 0 N N N 44.687 13.381 79.443 0.073  1.478  -6.047 H151 156 35 
156 H152 2H15 H 0 0 N N N 45.196 13.047 81.153 -0.652 0.261  -7.128 H152 156 36 
156 H161 1H16 H 0 0 N N N 43.925 15.624 80.173 1.715  -0.258 -6.949 H161 156 37 
156 H162 2H16 H 0 0 N N N 45.709 15.356 80.367 0.835  -1.477 -5.992 H162 156 38 
156 H19  H19  H 0 1 N N N 43.412 16.069 84.534 2.641  -0.007 -2.279 H19  156 39 
156 H20  H20  H 0 1 N N N 41.459 15.159 85.616 1.276  -0.007 -0.240 H20  156 40 
156 H211 1H21 H 0 0 N N N 42.009 12.986 78.974 -2.984 0.661  -4.185 H211 156 41 
156 H212 2H21 H 0 0 N N N 42.440 14.669 79.434 -1.939 1.971  -4.786 H212 156 42 
156 H213 3H21 H 0 0 N N N 41.089 13.828 80.267 -2.835 0.949  -5.936 H213 156 43 
156 H221 1H22 H 0 0 N N N 42.102 11.324 81.398 -2.317 -1.724 -4.536 H221 156 44 
156 H222 2H22 H 0 0 N N N 43.898 11.275 81.399 -2.173 -1.418 -6.283 H222 156 45 
156 H223 3H22 H 0 0 N N N 43.000 11.269 79.843 -0.800 -2.107 -5.385 H223 156 46 
156 H231 1H23 H 0 0 N N N 43.561 17.287 81.724 3.584  -0.656 -3.697 H231 156 47 
156 H232 2H23 H 0 0 N N N 45.353 17.415 81.725 2.637  -1.970 -4.435 H232 156 48 
156 H233 3H23 H 0 0 N N N 44.457 17.332 83.280 3.689  -0.953 -5.448 H233 156 49 
156 H241 1H24 H 0 0 N N N 45.683 14.090 83.491 2.978  1.720  -4.136 H241 156 50 
156 H242 2H24 H 0 0 N N N 46.083 15.825 83.735 3.083  1.423  -5.888 H242 156 51 
156 H243 3H24 H 0 0 N N N 46.694 14.957 82.285 1.596  2.109  -5.189 H243 156 52 
156 HO2  HO2  H 0 1 N N N 33.562 18.391 89.691 2.687  -0.007 8.478  HO2  156 53 
# 
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 
156 C1  C2   SING N N 1  
156 C1  O1   DOUB N N 2  
156 C1  O2   SING N N 3  
156 C2  C3   DOUB Y N 4  
156 C2  C7   SING Y N 5  
156 C3  C4   SING Y N 6  
156 C3  H3   SING N N 7  
156 C4  C5   DOUB Y N 8  
156 C4  H4   SING N N 9  
156 C5  C8   SING N N 10 
156 C5  C6   SING Y N 11 
156 C8  C9   DOUB N E 12 
156 C8  H8   SING N N 13 
156 C9  C10  SING N N 14 
156 C9  H9   SING N N 15 
156 C6  C7   DOUB Y N 16 
156 C6  H6   SING N N 17 
156 C7  H7   SING N N 18 
156 C10 C11  SING N N 19 
156 C10 O3   DOUB N N 20 
156 C11 C12  DOUB Y N 21 
156 C11 C20  SING Y N 22 
156 C12 C13  SING Y N 23 
156 C12 H12  SING N N 24 
156 C13 C14  SING N N 25 
156 C13 C18  DOUB Y N 26 
156 C14 C15  SING N N 27 
156 C14 C21  SING N N 28 
156 C14 C22  SING N N 29 
156 C15 C16  SING N N 30 
156 C15 H151 SING N N 31 
156 C15 H152 SING N N 32 
156 C16 C17  SING N N 33 
156 C16 H161 SING N N 34 
156 C16 H162 SING N N 35 
156 C17 C18  SING N N 36 
156 C17 C23  SING N N 37 
156 C17 C24  SING N N 38 
156 C18 C19  SING Y N 39 
156 C19 C20  DOUB Y N 40 
156 C19 H19  SING N N 41 
156 C20 H20  SING N N 42 
156 C21 H211 SING N N 43 
156 C21 H212 SING N N 44 
156 C21 H213 SING N N 45 
156 C22 H221 SING N N 46 
156 C22 H222 SING N N 47 
156 C22 H223 SING N N 48 
156 C23 H231 SING N N 49 
156 C23 H232 SING N N 50 
156 C23 H233 SING N N 51 
156 C24 H241 SING N N 52 
156 C24 H242 SING N N 53 
156 C24 H243 SING N N 54 
156 O2  HO2  SING N N 55 
# 
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 
156 SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)\C=C\C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C                                                                                               
156 InChI            InChI                1.02b InChI=1/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+/f/h26H 
156 InChIKey         InChI                1.02b ZXQHMEUGMCXKLO-JCDYIBHRDA                                                                                                                          
156 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O                                                                                               
156 SMILES           CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)C=Cc3ccc(cc3)C(O)=O                                                                                                 
156 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(=O)O)(C)C)C                                                                                               
156 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(=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 
156 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid" 
156 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid"            
# 
