data_TTB
# 
_chem_comp.id                                    TTB 
_chem_comp.name                                  "4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TTNPB 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-14 
_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                        348.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTB 
_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        1XAP 
_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 
TTB C    C    C 0 1 N N N 41.900 20.310 101.310 -0.575 -1.660 1.138  C    TTB 1  
TTB C2   C2   C 0 1 N N N 42.558 21.617 100.835 0.288  -0.550 0.596  C2   TTB 2  
TTB C3   C3   C 0 1 N N N 42.098 22.905 101.041 0.908  0.292  1.440  C3   TTB 3  
TTB C4   C4   C 0 1 Y N N 40.898 23.466 101.740 0.603  0.248  2.879  C4   TTB 4  
TTB C5   C5   C 0 1 Y N N 40.481 24.789 101.378 -0.709 0.031  3.310  C5   TTB 5  
TTB C6   C6   C 0 1 Y N N 39.357 25.400 101.978 -0.991 -0.014 4.646  C6   TTB 6  
TTB C7   C7   C 0 1 Y N N 38.592 24.708 102.964 0.031  0.167  5.582  C7   TTB 7  
TTB C8   C8   C 0 1 N N N 37.389 25.338 103.595 -0.274 0.124  7.025  C8   TTB 8  
TTB O    O    O 0 1 N N N 37.046 26.475 103.251 -1.538 -0.090 7.440  O    TTB 9  
TTB O1   O1   O 0 1 N N N 36.750 24.707 104.446 0.613  0.282  7.839  O1   TTB 10 
TTB C9   C9   C 0 1 Y N N 39.006 23.398 103.335 1.343  0.390  5.152  C9   TTB 11 
TTB C10  C10  C 0 1 Y N N 40.136 22.791 102.730 1.626  0.430  3.817  C10  TTB 12 
TTB C11  C11  C 0 1 Y N N 43.837 21.464 100.048 0.451  -0.387 -0.858 C11  TTB 13 
TTB C12  C12  C 0 1 Y N N 44.881 22.415 100.150 1.720  -0.470 -1.439 C12  TTB 14 
TTB C13  C13  C 0 1 Y N N 46.059 22.266 99.406  1.857  -0.314 -2.799 C13  TTB 15 
TTB C14  C14  C 0 1 Y N N 46.272 21.157 98.523  0.748  -0.074 -3.603 C14  TTB 16 
TTB C15  C15  C 0 1 Y N N 45.218 20.171 98.402  -0.507 0.001  -3.038 C15  TTB 17 
TTB C16  C16  C 0 1 Y N N 44.031 20.357 99.175  -0.658 -0.157 -1.670 C16  TTB 18 
TTB C17  C17  C 0 1 N N N 45.351 18.928 97.477  -1.750 0.241  -3.855 C17  TTB 19 
TTB C18  C18  C 0 1 N N N 44.791 17.685 98.207  -2.494 -1.082 -4.042 C18  TTB 20 
TTB C19  C19  C 0 1 N N N 44.555 19.097 96.159  -2.655 1.229  -3.117 C19  TTB 21 
TTB C20  C20  C 0 1 N N N 46.835 18.634 97.103  -1.390 0.814  -5.224 C20  TTB 22 
TTB C21  C21  C 0 1 N N N 47.634 19.893 96.689  -0.320 -0.081 -5.857 C21  TTB 23 
TTB C22  C22  C 0 1 N N N 47.610 21.059 97.734  0.982  0.100  -5.081 C22  TTB 24 
TTB C23  C23  C 0 1 N N N 47.883 22.381 96.976  1.532  1.504  -5.342 C23  TTB 25 
TTB C24  C24  C 0 1 N N N 48.772 20.813 98.717  2.002  -0.935 -5.557 C24  TTB 26 
TTB H1   1H   H 0 1 N N N 40.856 20.331 100.918 -0.497 -1.682 2.225  H1   TTB 27 
TTB H2   2H   H 0 1 N N N 42.271 19.272 101.144 -1.612 -1.486 0.852  H2   TTB 28 
TTB H3A  3H   H 0 1 N N N 41.765 20.416 102.412 -0.239 -2.613 0.730  H3A  TTB 29 
TTB H3   H3   H 0 1 N N N 42.809 23.603 100.568 1.631  1.000  1.062  H3   TTB 30 
TTB H5   H5   H 0 1 N N N 41.042 25.354 100.615 -1.499 -0.109 2.587  H5   TTB 31 
TTB H6   H6   H 0 1 N N N 39.075 26.423 101.675 -2.003 -0.187 4.978  H6   TTB 32 
TTB HO   HO   H 0 1 N N N 36.283 26.875 103.651 -1.738 -0.118 8.385  HO   TTB 33 
TTB H9   H9   H 0 1 N N N 38.442 22.844 104.104 2.132  0.530  5.876  H9   TTB 34 
TTB H10  H10  H 0 1 N N N 40.428 21.772 103.036 2.639  0.602  3.485  H10  TTB 35 
TTB H12  H12  H 0 1 N N N 44.775 23.285 100.819 2.588  -0.654 -0.823 H12  TTB 36 
TTB H13  H13  H 0 1 N N N 46.837 23.040 99.518  2.837  -0.377 -3.247 H13  TTB 37 
TTB H16  H16  H 0 1 N N N 43.225 19.609 99.094  -1.642 -0.093 -1.228 H16  TTB 38 
TTB H181 1H18 H 0 0 N N N 43.745 17.838 98.561  -2.770 -1.484 -3.067 H181 TTB 39 
TTB H182 2H18 H 0 0 N N N 44.886 16.794 97.544  -3.394 -0.912 -4.633 H182 TTB 40 
TTB H183 3H18 H 0 0 N N N 45.272 17.526 99.200  -1.849 -1.792 -4.559 H183 TTB 41 
TTB H191 1H19 H 0 0 N N N 44.849 20.031 95.626  -2.930 0.816  -2.147 H191 TTB 42 
TTB H192 2H19 H 0 0 N N N 44.650 18.206 95.496  -2.125 2.171  -2.974 H192 TTB 43 
TTB H193 3H19 H 0 0 N N N 43.485 19.339 96.361  -3.556 1.406  -3.705 H193 TTB 44 
TTB H201 1H20 H 0 0 N N N 46.893 17.853 96.310  -1.001 1.826  -5.108 H201 TTB 45 
TTB H202 2H20 H 0 0 N N N 47.351 18.096 97.933  -2.276 0.832  -5.859 H202 TTB 46 
TTB H211 1H21 H 0 0 N N N 47.290 20.259 95.694  -0.170 0.205  -6.898 H211 TTB 47 
TTB H212 2H21 H 0 0 N N N 48.686 19.619 96.441  -0.636 -1.123 -5.805 H212 TTB 48 
TTB H231 1H23 H 0 0 N N N 47.866 23.263 97.658  2.462  1.638  -4.789 H231 TTB 49 
TTB H232 2H23 H 0 0 N N N 48.842 22.311 96.411  1.721  1.628  -6.408 H232 TTB 50 
TTB H233 3H23 H 0 0 N N N 47.031 22.666 96.316  0.804  2.246  -5.013 H233 TTB 51 
TTB H241 1H24 H 0 0 N N N 48.597 19.920 99.361  2.933  -0.808 -5.005 H241 TTB 52 
TTB H242 2H24 H 0 0 N N N 49.731 20.743 98.152  1.610  -1.937 -5.383 H242 TTB 53 
TTB H243 3H24 H 0 0 N N N 48.813 21.584 99.521  2.189  -0.798 -6.622 H243 TTB 54 
# 
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 
TTB C   C2   SING N N 1  
TTB C   H1   SING N N 2  
TTB C   H2   SING N N 3  
TTB C   H3A  SING N N 4  
TTB C2  C3   DOUB N E 5  
TTB C2  C11  SING N N 6  
TTB C3  C4   SING N N 7  
TTB C3  H3   SING N N 8  
TTB C4  C5   DOUB Y N 9  
TTB C4  C10  SING Y N 10 
TTB C5  C6   SING Y N 11 
TTB C5  H5   SING N N 12 
TTB C6  C7   DOUB Y N 13 
TTB C6  H6   SING N N 14 
TTB C7  C8   SING N N 15 
TTB C7  C9   SING Y N 16 
TTB C8  O    SING N N 17 
TTB C8  O1   DOUB N N 18 
TTB O   HO   SING N N 19 
TTB C9  C10  DOUB Y N 20 
TTB C9  H9   SING N N 21 
TTB C10 H10  SING N N 22 
TTB C11 C12  DOUB Y N 23 
TTB C11 C16  SING Y N 24 
TTB C12 C13  SING Y N 25 
TTB C12 H12  SING N N 26 
TTB C13 C14  DOUB Y N 27 
TTB C13 H13  SING N N 28 
TTB C14 C15  SING Y N 29 
TTB C14 C22  SING N N 30 
TTB C15 C16  DOUB Y N 31 
TTB C15 C17  SING N N 32 
TTB C16 H16  SING N N 33 
TTB C17 C18  SING N N 34 
TTB C17 C19  SING N N 35 
TTB C17 C20  SING N N 36 
TTB C18 H181 SING N N 37 
TTB C18 H182 SING N N 38 
TTB C18 H183 SING N N 39 
TTB C19 H191 SING N N 40 
TTB C19 H192 SING N N 41 
TTB C19 H193 SING N N 42 
TTB C20 C21  SING N N 43 
TTB C20 H201 SING N N 44 
TTB C20 H202 SING N N 45 
TTB C21 C22  SING N N 46 
TTB C21 H211 SING N N 47 
TTB C21 H212 SING N N 48 
TTB C22 C23  SING N N 49 
TTB C22 C24  SING N N 50 
TTB C23 H231 SING N N 51 
TTB C23 H232 SING N N 52 
TTB C23 H233 SING N N 53 
TTB C24 H241 SING N N 54 
TTB C24 H242 SING N N 55 
TTB C24 H243 SING N N 56 
# 
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 
TTB SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C                                                                                                  
TTB InChI            InChI                1.02b InChI=1/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+/f/h25H 
TTB InChIKey         InChI                1.02b FOIVPCKZDPCJJY-ICTWHIJJDG                                                                                                                           
TTB SMILES_CANONICAL CACTVS               3.341 C\C(=C/c1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C                                                                                                  
TTB SMILES           CACTVS               3.341 CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C                                                                                                    
TTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(CCC3(C)C)(C)C                                                                                                 
TTB SMILES           "OpenEye OEToolkits" 1.5.0 CC(=Cc1ccc(cc1)C(=O)O)c2ccc3c(c2)C(CCC3(C)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 
TTB "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid" 
TTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid"            
# 
