data_TTH
# 
_chem_comp.id                                    TTH 
_chem_comp.name                                  2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H34" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-20 
_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                        274.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TTH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1N4P 
_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 
TTH C20  C20  C 0 1 N N N 26.502 75.158 93.535  ? ? ? C20  TTH 1  
TTH C19  C19  C 0 1 N N N 27.652 75.701 95.709  ? ? ? C19  TTH 2  
TTH C18  C18  C 0 1 N N N 26.603 76.109 94.698  ? ? ? C18  TTH 3  
TTH C17  C17  C 0 1 N N N 25.816 77.223 94.801  ? ? ? C17  TTH 4  
TTH C16  C16  C 0 1 N N N 25.854 78.235 95.927  ? ? ? C16  TTH 5  
TTH C14  C14  C 0 1 N N N 24.165 81.501 96.843  ? ? ? C14  TTH 6  
TTH C13  C13  C 0 1 N N N 24.384 80.023 97.014  ? ? ? C13  TTH 7  
TTH C15  C15  C 0 1 N N N 24.847 79.350 95.738  ? ? ? C15  TTH 8  
TTH C12  C12  C 0 1 N N N 24.186 79.348 98.186  ? ? ? C12  TTH 9  
TTH C11  C11  C 0 1 N N N 23.726 79.943 99.499  ? ? ? C11  TTH 10 
TTH C9   C9   C 0 1 N N N 23.615 78.871 100.596 ? ? ? C9   TTH 11 
TTH C8   C8   C 0 1 N N N 23.157 79.336 101.958 ? ? ? C8   TTH 12 
TTH C10  C10  C 0 1 N N N 22.209 80.514 101.939 ? ? ? C10  TTH 13 
TTH C7   C7   C 0 1 N N N 23.573 78.718 103.101 ? ? ? C7   TTH 14 
TTH C6   C6   C 0 1 N N N 23.168 79.102 104.513 ? ? ? C6   TTH 15 
TTH C5   C5   C 0 1 N N N 23.850 78.257 105.612 ? ? ? C5   TTH 16 
TTH C3   C3   C 0 1 N N N 23.409 78.548 107.046 ? ? ? C3   TTH 17 
TTH C4   C4   C 0 1 N N N 23.098 79.996 107.345 ? ? ? C4   TTH 18 
TTH C2   C2   C 0 1 N N N 23.319 77.569 107.985 ? ? ? C2   TTH 19 
TTH C1   C1   C 0 1 N N N 22.906 77.754 109.449 ? ? ? C1   TTH 20 
TTH H201 1H20 H 0 0 N N N 25.728 75.458 92.789  ? ? ? H201 TTH 21 
TTH H202 2H20 H 0 0 N N N 27.494 75.022 93.045  ? ? ? H202 TTH 22 
TTH H203 3H20 H 0 0 N N N 26.328 74.114 93.888  ? ? ? H203 TTH 23 
TTH H191 1H19 H 0 0 N N N 27.726 76.405 96.570  ? ? ? H191 TTH 24 
TTH H192 2H19 H 0 0 N N N 27.478 74.657 96.062  ? ? ? H192 TTH 25 
TTH H193 3H19 H 0 0 N N N 28.644 75.565 95.219  ? ? ? H193 TTH 26 
TTH H17  H17  H 0 1 N N N 25.125 77.308 93.945  ? ? ? H17  TTH 27 
TTH H161 1H16 H 0 0 N N N 25.722 77.739 96.917  ? ? ? H161 TTH 28 
TTH H162 2H16 H 0 0 N N N 26.882 78.642 96.065  ? ? ? H162 TTH 29 
TTH H141 1H14 H 0 0 N N N 23.824 81.996 97.782  ? ? ? H141 TTH 30 
TTH H142 2H14 H 0 0 N N N 25.077 81.996 96.437  ? ? ? H142 TTH 31 
TTH H143 3H14 H 0 0 N N N 23.460 81.706 96.003  ? ? ? H143 TTH 32 
TTH H151 1H15 H 0 0 N N N 25.245 80.110 95.025  ? ? ? H151 TTH 33 
TTH H152 2H15 H 0 0 N N N 23.969 78.980 95.158  ? ? ? H152 TTH 34 
TTH H12  H12  H 0 1 N N N 24.407 78.274 98.066  ? ? ? H12  TTH 35 
TTH H111 1H11 H 0 0 N N N 24.383 80.785 99.817  ? ? ? H111 TTH 36 
TTH H112 2H11 H 0 0 N N N 22.770 80.504 99.379  ? ? ? H112 TTH 37 
TTH HC91 1HC9 H 0 0 N N N 22.956 78.042 100.243 ? ? ? HC91 TTH 38 
TTH HC92 2HC9 H 0 0 N N N 24.587 78.333 100.692 ? ? ? HC92 TTH 39 
TTH H101 1H10 H 0 0 N N N 21.870 80.857 102.944 ? ? ? H101 TTH 40 
TTH H102 2H10 H 0 0 N N N 22.658 81.362 101.371 ? ? ? H102 TTH 41 
TTH H103 3H10 H 0 0 N N N 21.329 80.292 101.290 ? ? ? H103 TTH 42 
TTH HC7  HC7  H 0 1 N N N 24.257 77.882 102.876 ? ? ? HC7  TTH 43 
TTH HC61 1HC6 H 0 0 N N N 23.343 80.189 104.689 ? ? ? HC61 TTH 44 
TTH HC62 2HC6 H 0 0 N N N 22.059 79.069 104.625 ? ? ? HC62 TTH 45 
TTH HC51 1HC5 H 0 0 N N N 23.724 77.171 105.389 ? ? ? HC51 TTH 46 
TTH HC52 2HC5 H 0 0 N N N 24.958 78.350 105.529 ? ? ? HC52 TTH 47 
TTH HC41 1HC4 H 0 0 N N N 22.776 80.208 108.391 ? ? ? HC41 TTH 48 
TTH HC42 2HC4 H 0 0 N N N 23.968 80.638 107.074 ? ? ? HC42 TTH 49 
TTH HC43 3HC4 H 0 0 N N N 22.338 80.381 106.625 ? ? ? HC43 TTH 50 
TTH HC2  HC2  H 0 1 N N N 23.589 76.594 107.545 ? ? ? HC2  TTH 51 
TTH HC11 1HC1 H 0 0 N N N 22.832 76.951 110.219 ? ? ? HC11 TTH 52 
TTH HC12 2HC1 H 0 0 N N N 23.585 78.530 109.870 ? ? ? HC12 TTH 53 
TTH HC13 3HC1 H 0 0 N N N 21.915 78.264 109.432 ? ? ? HC13 TTH 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 
TTH C20 C18  SING N N 1  
TTH C20 H201 SING N N 2  
TTH C20 H202 SING N N 3  
TTH C20 H203 SING N N 4  
TTH C19 C18  SING N N 5  
TTH C19 H191 SING N N 6  
TTH C19 H192 SING N N 7  
TTH C19 H193 SING N N 8  
TTH C18 C17  DOUB N N 9  
TTH C17 C16  SING N N 10 
TTH C17 H17  SING N N 11 
TTH C16 C15  SING N N 12 
TTH C16 H161 SING N N 13 
TTH C16 H162 SING N N 14 
TTH C14 C13  SING N N 15 
TTH C14 H141 SING N N 16 
TTH C14 H142 SING N N 17 
TTH C14 H143 SING N N 18 
TTH C13 C15  SING N N 19 
TTH C13 C12  DOUB N E 20 
TTH C15 H151 SING N N 21 
TTH C15 H152 SING N N 22 
TTH C12 C11  SING N N 23 
TTH C12 H12  SING N N 24 
TTH C11 C9   SING N N 25 
TTH C11 H111 SING N N 26 
TTH C11 H112 SING N N 27 
TTH C9  C8   SING N N 28 
TTH C9  HC91 SING N N 29 
TTH C9  HC92 SING N N 30 
TTH C8  C10  SING N N 31 
TTH C8  C7   DOUB N E 32 
TTH C10 H101 SING N N 33 
TTH C10 H102 SING N N 34 
TTH C10 H103 SING N N 35 
TTH C7  C6   SING N N 36 
TTH C7  HC7  SING N N 37 
TTH C6  C5   SING N N 38 
TTH C6  HC61 SING N N 39 
TTH C6  HC62 SING N N 40 
TTH C5  C3   SING N N 41 
TTH C5  HC51 SING N N 42 
TTH C5  HC52 SING N N 43 
TTH C3  C4   SING N N 44 
TTH C3  C2   DOUB N E 45 
TTH C4  HC41 SING N N 46 
TTH C4  HC42 SING N N 47 
TTH C4  HC43 SING N N 48 
TTH C2  C1   SING N N 49 
TTH C2  HC2  SING N N 50 
TTH C1  HC11 SING N N 51 
TTH C1  HC12 SING N N 52 
TTH C1  HC13 SING N N 53 
# 
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 
TTH SMILES           ACDLabs              10.04 C(=C/CCC(=C/C)/C)(\CC/C=C(/CC/C=C(\C)C)C)C                                                                                 
TTH InChI            InChI                1.02b InChI=1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+ 
TTH InChIKey         InChI                1.02b HSOYJGBJQAKCNA-CAIKYXSQBI                                                                                                  
TTH SMILES_CANONICAL CACTVS               3.341 C/C=C(C)/CC/C=C(C)/CC\C=C(/C)CCC=C(C)C                                                                                     
TTH SMILES           CACTVS               3.341 CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C                                                                                           
TTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C                                                                                  
TTH SMILES           "OpenEye OEToolkits" 1.5.0 CC=C(C)CCC=C(C)CCC=C(C)CCC=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 
TTH "SYSTEMATIC NAME" ACDLabs              10.04 (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene 
TTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene 
# 
