data_TT2
# 
_chem_comp.id                                    TT2 
_chem_comp.name                                  (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H52 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-13 
_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                        520.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TT2 
_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        2ZMI 
_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 
TT2 C17  C17  C 0 1 N N R 15.868 2.750  26.563 0.061  3.776  -0.202 C17  TT2 1  
TT2 C1   C1   C 0 1 N N R 16.261 5.963  18.838 6.105  -0.801 1.468  C1   TT2 2  
TT2 C4   C4   C 0 1 N N N 15.481 8.478  20.360 5.860  -2.156 -1.221 C4   TT2 3  
TT2 C20  C20  C 0 1 N N S 15.101 1.420  26.816 -0.769 3.658  1.078  C20  TT2 4  
TT2 C12  C12  C 0 1 N N N 14.350 4.931  26.747 -0.446 1.714  -1.707 C12  TT2 5  
TT2 C18  C18  C 0 1 N N N 14.295 3.481  24.621 0.677  1.467  0.490  C18  TT2 6  
TT2 C2   C2   C 0 1 N N N 15.764 7.257  18.257 6.727  -2.127 1.095  C2   TT2 7  
TT2 C3   C3   C 0 1 N N R 16.169 8.497  18.988 6.044  -2.986 0.056  C3   TT2 8  
TT2 C16  C16  C 0 1 N N N 17.193 2.507  25.778 1.403  4.497  0.090  C16  TT2 9  
TT2 C11  C11  C 0 1 N N N 14.207 6.384  26.154 0.121  0.306  -1.958 C11  TT2 10 
TT2 C28  C28  C 0 1 N N N 14.975 7.338  17.173 7.839  -2.525 1.662  C28  TT2 11 
TT2 C22  C22  C 0 1 N N N 13.761 1.562  27.489 -2.051 2.925  0.780  C22  TT2 12 
TT2 C23  C23  C 0 1 N N N 12.633 1.197  26.870 -2.323 1.803  1.400  C23  TT2 13 
TT2 C21  C21  C 0 1 N N N 15.926 0.434  27.663 -1.093 5.057  1.606  C21  TT2 14 
TT2 C36  C36  C 0 1 N N N 6.600  1.011  29.051 -6.528 -3.235 0.611  C36  TT2 15 
TT2 C24  C24  C 0 1 N N N 11.263 1.280  27.466 -3.605 1.070  1.102  C24  TT2 16 
TT2 C35  C35  C 0 1 N N N 6.720  1.192  27.504 -6.848 -1.795 1.020  C35  TT2 17 
TT2 C31  C31  C 0 1 N N N 7.313  -0.301 29.504 -5.544 -3.225 -0.560 C31  TT2 18 
TT2 C8   C8   C 0 1 N N N 16.081 5.946  24.618 2.408  1.288  -1.642 C8   TT2 19 
TT2 C7   C7   C 0 1 N N N 16.185 6.055  23.276 3.587  0.922  -1.153 C7   TT2 20 
TT2 C14  C14  C 0 1 N N S 16.450 4.707  25.379 1.824  2.648  -1.399 C14  TT2 21 
TT2 C9   C9   C 0 1 N N N 15.502 6.976  25.531 1.552  0.357  -2.489 C9   TT2 22 
TT2 C6   C6   C 0 1 N N N 15.838 7.246  22.482 4.110  -0.426 -1.424 C6   TT2 23 
TT2 C15  C15  C 0 1 N N N 17.394 3.664  24.813 2.529  3.523  -0.359 C15  TT2 24 
TT2 C5   C5   C 0 1 N N N 15.813 7.200  21.135 5.238  -0.829 -0.848 C5   TT2 25 
TT2 C13  C13  C 0 1 N N R 15.169 3.944  25.829 0.455  2.396  -0.705 C13  TT2 26 
TT2 C10  C10  C 0 1 N N N 16.044 5.857  20.363 5.921  0.030  0.191  C10  TT2 27 
TT2 C30  C30  C 0 1 N N N 8.825  -0.198 29.128 -4.255 -2.517 -0.138 C30  TT2 28 
TT2 C29  C29  C 0 1 N N N 8.991  -0.014 27.572 -4.575 -1.078 0.271  C29  TT2 29 
TT2 C32  C32  C 0 1 N N N 6.675  -1.524 28.769 -6.168 -2.485 -1.745 C32  TT2 30 
TT2 C34  C34  C 0 1 N N N 8.328  -1.246 26.861 -5.199 -0.337 -0.913 C34  TT2 31 
TT2 C33  C33  C 0 1 N N N 6.808  -1.350 27.223 -6.488 -1.046 -1.336 C33  TT2 32 
TT2 C37  C37  C 0 1 N N N 8.234  1.282  27.120 -5.559 -1.087 1.443  C37  TT2 33 
TT2 C25  C25  C 0 1 N N R 10.466 0.023  27.137 -3.286 -0.370 0.693  C25  TT2 34 
TT2 C38  C38  C 0 1 N N N 6.080  -0.038 26.787 -7.472 -1.055 -0.164 C38  TT2 35 
TT2 O2   O2   O 0 1 N N N 17.586 8.526  19.186 6.852  -4.130 -0.228 O2   TT2 36 
TT2 O3   O3   O 0 1 N N N 11.167 -1.088 27.688 -2.703 -1.061 1.799  O3   TT2 37 
TT2 O1   O1   O 0 1 N N N 15.612 4.838  18.250 4.835  -1.023 2.083  O1   TT2 38 
TT2 H17  H17  H 0 1 N N N 15.983 3.071  27.609 -0.499 4.314  -0.967 H17  TT2 39 
TT2 H1   H1   H 0 1 N N N 17.339 5.959  18.618 6.761  -0.270 2.158  H1   TT2 40 
TT2 H4   H4   H 0 1 N N N 15.826 9.346  20.942 6.829  -1.987 -1.691 H4   TT2 41 
TT2 H4A  H4A  H 0 1 N N N 14.393 8.515  20.203 5.204  -2.687 -1.911 H4A  TT2 42 
TT2 H20  H20  H 0 1 N N N 14.931 1.043  25.797 -0.202 3.109  1.829  H20  TT2 43 
TT2 H12  H12  H 0 1 N N N 14.870 5.007  27.713 -0.458 2.279  -2.639 H12  TT2 44 
TT2 H12A H12A H 0 0 N N N 13.334 4.519  26.837 -1.457 1.640  -1.306 H12A TT2 45 
TT2 H18  H18  H 0 1 N N N 13.249 3.372  24.945 -0.278 1.267  0.977  H18  TT2 46 
TT2 H18A H18A H 0 0 N N N 14.354 4.230  23.818 1.113  0.530  0.146  H18A TT2 47 
TT2 H18B H18B H 0 0 N N N 14.666 2.514  24.249 1.353  1.943  1.200  H18B TT2 48 
TT2 H3   H3   H 0 1 N N N 15.877 9.382  18.403 5.070  -3.306 0.428  H3   TT2 49 
TT2 H16  H16  H 0 1 N N N 18.039 2.454  26.479 1.461  5.425  -0.480 H16  TT2 50 
TT2 H16A H16A H 0 0 N N N 17.137 1.558  25.225 1.491  4.706  1.156  H16A TT2 51 
TT2 H11  H11  H 0 1 N N N 13.444 6.346  25.362 0.109  -0.253 -1.022 H11  TT2 52 
TT2 H11A H11A H 0 0 N N N 13.945 7.037  26.999 -0.510 -0.207 -2.684 H11A TT2 53 
TT2 H28  H28  H 0 1 N N N 14.819 6.321  16.844 8.319  -1.904 2.404  H28  TT2 54 
TT2 H28A H28A H 0 0 N N N 14.578 8.236  16.723 8.275  -3.474 1.389  H28A TT2 55 
TT2 H22  H22  H 0 1 N N N 13.710 1.966  28.489 -2.745 3.323  0.055  H22  TT2 56 
TT2 H23  H23  H 0 1 N N N 12.717 0.813  25.864 -1.629 1.405  2.125  H23  TT2 57 
TT2 H21  H21  H 0 1 N N N 16.123 -0.477 27.078 -1.684 4.973  2.518  H21  TT2 58 
TT2 H21A H21A H 0 0 N N N 16.881 0.902  27.944 -0.166 5.588  1.822  H21A TT2 59 
TT2 H21B H21B H 0 0 N N N 15.364 0.172  28.571 -1.660 5.607  0.855  H21B TT2 60 
TT2 H36  H36  H 0 1 N N N 7.072  1.869  29.552 -6.083 -3.762 1.455  H36  TT2 61 
TT2 H36A H36A H 0 0 N N N 5.535  0.950  29.321 -7.446 -3.739 0.310  H36A TT2 62 
TT2 H24  H24  H 0 1 N N N 11.349 1.378  28.558 -4.235 1.063  1.992  H24  TT2 63 
TT2 H24A H24A H 0 0 N N N 10.743 2.154  27.047 -4.130 1.571  0.289  H24A TT2 64 
TT2 H35  H35  H 0 1 N N N 6.199  2.110  27.194 -7.549 -1.802 1.855  H35  TT2 65 
TT2 H31  H31  H 0 1 N N N 7.201  -0.436 30.590 -5.317 -4.251 -0.852 H31  TT2 66 
TT2 H7   H7   H 0 1 N N N 16.555 5.194  22.738 4.163  1.615  -0.556 H7   TT2 67 
TT2 H14  H14  H 0 1 N N N 17.048 5.179  26.172 1.701  3.188  -2.338 H14  TT2 68 
TT2 H9   H9   H 0 1 N N N 15.265 7.890  24.966 1.980  -0.645 -2.465 H9   TT2 69 
TT2 H9A  H9A  H 0 1 N N N 16.222 7.238  26.320 1.540  0.717  -3.518 H9A  TT2 70 
TT2 H6   H6   H 0 1 N N N 15.600 8.171  22.987 3.577  -1.087 -2.091 H6   TT2 71 
TT2 H15  H15  H 0 1 N N N 18.437 4.014  24.797 3.355  4.071  -0.812 H15  TT2 72 
TT2 H15A H15A H 0 0 N N N 17.190 3.406  23.763 2.876  2.921  0.480  H15A TT2 73 
TT2 H10  H10  H 0 1 N N N 15.151 5.235  20.521 5.305  0.902  0.408  H10  TT2 74 
TT2 H10A H10A H 0 0 N N N 16.981 5.445  20.765 6.894  0.349  -0.181 H10A TT2 75 
TT2 H30  H30  H 0 1 N N N 9.268  0.667  29.644 -3.811 -3.045 0.706  H30  TT2 76 
TT2 H30A H30A H 0 0 N N N 9.334  -1.123 29.435 -3.554 -2.510 -0.973 H30A TT2 77 
TT2 H32  H32  H 0 1 N N N 7.194  -2.444 29.077 -5.468 -2.478 -2.579 H32  TT2 78 
TT2 H32A H32A H 0 0 N N N 5.609  -1.588 29.034 -7.087 -2.989 -2.046 H32A TT2 79 
TT2 H34  H34  H 0 1 N N N 8.429  -1.128 25.772 -5.427 0.688  -0.622 H34  TT2 80 
TT2 H34A H34A H 0 0 N N N 8.834  -2.162 27.200 -4.498 -0.331 -1.748 H34A TT2 81 
TT2 H33  H33  H 0 1 N N N 6.355  -2.208 26.705 -6.933 -0.518 -2.179 H33  TT2 82 
TT2 H37  H37  H 0 1 N N N 8.324  1.390  26.029 -5.786 -0.062 1.734  H37  TT2 83 
TT2 H37A H37A H 0 0 N N N 8.680  2.151  27.626 -5.114 -1.615 2.286  H37A TT2 84 
TT2 H25  H25  H 0 1 N N N 10.396 -0.003 26.039 -2.585 -0.363 -0.141 H25  TT2 85 
TT2 H38  H38  H 0 1 N N N 5.016  -0.105 27.060 -8.390 -1.559 -0.465 H38  TT2 86 
TT2 H38A H38A H 0 0 N N N 6.180  0.086  25.699 -7.700 -0.030 0.127  H38A TT2 87 
TT2 HO2  HO2  H 0 1 N N N 18.024 8.532  18.343 7.009  -4.700 0.536  HO2  TT2 88 
TT2 HO3  HO3  H 0 1 N N N 11.323 -1.733 27.008 -3.272 -1.106 2.580  HO3  TT2 89 
TT2 HO1  HO1  H 0 1 N N N 15.468 5.003  17.326 4.876  -1.554 2.890  HO1  TT2 90 
# 
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 
TT2 C17 C20  SING N N 1  
TT2 C17 C16  SING N N 2  
TT2 C17 C13  SING N N 3  
TT2 C1  C2   SING N N 4  
TT2 C1  C10  SING N N 5  
TT2 C1  O1   SING N N 6  
TT2 C4  C3   SING N N 7  
TT2 C4  C5   SING N N 8  
TT2 C20 C22  SING N N 9  
TT2 C20 C21  SING N N 10 
TT2 C12 C11  SING N N 11 
TT2 C12 C13  SING N N 12 
TT2 C18 C13  SING N N 13 
TT2 C2  C3   SING N N 14 
TT2 C2  C28  DOUB N N 15 
TT2 C3  O2   SING N N 16 
TT2 C16 C15  SING N N 17 
TT2 C11 C9   SING N N 18 
TT2 C22 C23  DOUB N N 19 
TT2 C23 C24  SING N N 20 
TT2 C36 C35  SING N N 21 
TT2 C36 C31  SING N N 22 
TT2 C24 C25  SING N N 23 
TT2 C35 C37  SING N N 24 
TT2 C35 C38  SING N N 25 
TT2 C31 C30  SING N N 26 
TT2 C31 C32  SING N N 27 
TT2 C8  C7   DOUB N N 28 
TT2 C8  C14  SING N N 29 
TT2 C8  C9   SING N N 30 
TT2 C7  C6   SING N N 31 
TT2 C14 C15  SING N N 32 
TT2 C14 C13  SING N N 33 
TT2 C6  C5   DOUB N N 34 
TT2 C5  C10  SING N N 35 
TT2 C30 C29  SING N E 36 
TT2 C29 C34  SING N N 37 
TT2 C29 C37  SING N N 38 
TT2 C29 C25  SING N N 39 
TT2 C32 C33  SING N N 40 
TT2 C34 C33  SING N N 41 
TT2 C33 C38  SING N N 42 
TT2 C25 O3   SING N N 43 
TT2 C17 H17  SING N N 44 
TT2 C1  H1   SING N N 45 
TT2 C4  H4   SING N N 46 
TT2 C4  H4A  SING N N 47 
TT2 C20 H20  SING N N 48 
TT2 C12 H12  SING N N 49 
TT2 C12 H12A SING N N 50 
TT2 C18 H18  SING N N 51 
TT2 C18 H18A SING N N 52 
TT2 C18 H18B SING N N 53 
TT2 C3  H3   SING N N 54 
TT2 C16 H16  SING N N 55 
TT2 C16 H16A SING N E 56 
TT2 C11 H11  SING N N 57 
TT2 C11 H11A SING N N 58 
TT2 C28 H28  SING N N 59 
TT2 C28 H28A SING N N 60 
TT2 C22 H22  SING N N 61 
TT2 C23 H23  SING N N 62 
TT2 C21 H21  SING N N 63 
TT2 C21 H21A SING N N 64 
TT2 C21 H21B SING N N 65 
TT2 C36 H36  SING N N 66 
TT2 C36 H36A SING N N 67 
TT2 C24 H24  SING N N 68 
TT2 C24 H24A SING N N 69 
TT2 C35 H35  SING N N 70 
TT2 C31 H31  SING N N 71 
TT2 C7  H7   SING N N 72 
TT2 C14 H14  SING N N 73 
TT2 C9  H9   SING N N 74 
TT2 C9  H9A  SING N N 75 
TT2 C6  H6   SING N N 76 
TT2 C15 H15  SING N N 77 
TT2 C15 H15A SING N N 78 
TT2 C10 H10  SING N N 79 
TT2 C10 H10A SING N N 80 
TT2 C30 H30  SING N N 81 
TT2 C30 H30A SING N N 82 
TT2 C32 H32  SING N N 83 
TT2 C32 H32A SING N N 84 
TT2 C34 H34  SING N N 85 
TT2 C34 H34A SING N N 86 
TT2 C33 H33  SING N N 87 
TT2 C37 H37  SING N N 88 
TT2 C37 H37A SING N N 89 
TT2 C25 H25  SING N N 90 
TT2 C38 H38  SING N N 91 
TT2 C38 H38A SING N N 92 
TT2 O2  HO2  SING N N 93 
TT2 O3  HO3  SING N N 94 
TT2 O1  HO1  SING N N 95 
# 
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 
TT2 SMILES           ACDLabs              10.04 OC6/C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(CC(C3)C4)C5)C)\C6 
TT2 InChI            InChI                1.02b 
;InChI=1/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-/m0/s1
;
TT2 InChIKey         InChI                1.02b MOSWJCBKXGNCIG-HBOJQGNGBU 
TT2 SMILES_CANONICAL CACTVS               3.341 C[C@@H](\C=C\C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6\C[C@@H](O)C(=C)[C@H](O)C6 
TT2 SMILES           CACTVS               3.341 C[CH](C=CC[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6 
TT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](\C=C\C[C@H](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C 
TT2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C=CCC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)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 
TT2 "SYSTEMATIC NAME" ACDLabs              10.04 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol                         
TT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,6R)-6-(1-adamantyl)-6-hydroxy-hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol 
# 
