data_NYA
# 
_chem_comp.id                                    NYA 
_chem_comp.name                                  (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-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                               "C34 H50 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                        506.759 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYA 
_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        2ZMH 
_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 
NYA C35  C35  C 0 1 N N N 7.498  6.163  26.849 -7.130 0.221  1.516  C35  NYA 1  
NYA C36  C36  C 0 1 N N N 7.119  6.399  28.345 -8.387 0.556  0.710  C36  NYA 2  
NYA C38  C38  C 0 1 N N N 6.695  4.939  26.290 -6.628 1.481  2.224  C38  NYA 3  
NYA C31  C31  C 0 1 N N N 7.429  5.113  29.182 -8.056 1.628  -0.330 C31  NYA 4  
NYA C32  C32  C 0 1 N N N 6.634  3.900  28.605 -7.554 2.888  0.378  C32  NYA 5  
NYA C33  C33  C 0 1 N N N 7.026  3.661  27.113 -6.297 2.553  1.184  C33  NYA 6  
NYA C17  C17  C 0 1 N N R 14.806 7.528  27.266 -0.497 -2.010 -0.856 C17  NYA 7  
NYA C21  C21  C 0 1 N N N 14.795 6.087  29.329 -1.921 -2.764 1.053  C21  NYA 8  
NYA C16  C16  C 0 1 N N N 15.543 6.789  26.119 -0.152 -0.836 -1.809 C16  NYA 9  
NYA C13  C13  C 0 1 N N R 14.106 8.711  26.531 0.784  -2.277 -0.080 C13  NYA 10 
NYA C15  C15  C 0 1 N N N 15.906 7.884  25.087 1.361  -0.541 -1.610 C15  NYA 11 
NYA C14  C14  C 0 1 N N S 15.372 9.159  25.761 1.899  -1.874 -1.086 C14  NYA 12 
NYA C8   C8   C 0 1 N N N 15.044 10.380 24.902 3.164  -1.821 -0.282 C8   NYA 13 
NYA C12  C12  C 0 1 N N N 13.635 9.885  27.454 1.066  -3.690 0.373  C12  NYA 14 
NYA C18  C18  C 0 1 N N N 12.928 8.269  25.600 0.842  -1.348 1.134  C18  NYA 15 
NYA C7   C7   C 0 1 N N N 15.026 10.391 23.547 3.907  -0.722 -0.196 C7   NYA 16 
NYA C9   C9   C 0 1 N N N 14.715 11.571 25.767 3.537  -3.115 0.427  C9   NYA 17 
NYA C6   C6   C 0 1 N N N 14.727 11.596 22.729 5.139  -0.729 0.608  C6   NYA 18 
NYA C23  C23  C 0 1 N N N 11.809 5.359  28.025 -3.389 -0.081 -0.617 C23  NYA 19 
NYA C22  C22  C 0 1 N N N 13.076 5.577  27.632 -2.860 -1.277 -0.695 C22  NYA 20 
NYA C24  C24  C 0 1 N N R 10.910 4.275  27.480 -4.627 0.249  -1.410 C24  NYA 21 
NYA C20  C20  C 0 1 N N R 13.920 6.683  28.225 -1.622 -1.606 0.099  C20  NYA 22 
NYA C29  C29  C 0 1 N N N 9.396  4.580  27.595 -5.713 0.771  -0.467 C29  NYA 23 
NYA C28  C28  C 0 1 N N N 14.318 12.026 17.293 8.320  3.466  0.262  C28  NYA 24 
NYA C30  C30  C 0 1 N N N 8.958  4.809  29.088 -6.970 1.106  -1.273 C30  NYA 25 
NYA C34  C34  C 0 1 N N N 8.565  3.382  27.008 -5.211 2.031  0.241  C34  NYA 26 
NYA C37  C37  C 0 1 N N N 9.028  5.862  26.759 -6.044 -0.301 0.573  C37  NYA 27 
NYA C5   C5   C 0 1 N N N 14.640 11.591 21.372 5.819  0.398  0.790  C5   NYA 28 
NYA C10  C10  C 0 1 N N N 14.792 10.293 20.531 7.157  0.384  1.493  C10  NYA 29 
NYA C4   C4   C 0 1 N N N 14.342 12.911 20.649 5.272  1.716  0.292  C4   NYA 30 
NYA C11  C11  C 0 1 N N N 13.517 11.245 26.689 2.350  -3.658 1.219  C11  NYA 31 
NYA C1   C1   C 0 1 N N R 15.265 10.485 19.078 8.199  1.037  0.576  C1   NYA 32 
NYA C2   C2   C 0 1 N N N 14.895 11.846 18.502 7.649  2.356  0.083  C2   NYA 33 
NYA C3   C3   C 0 1 N N R 15.186 13.029 19.372 6.318  2.366  -0.623 C3   NYA 34 
NYA O3   O3   O 0 1 N N N 11.215 3.067  28.172 -5.096 -0.928 -2.071 O3   NYA 35 
NYA O2   O2   O 0 1 N N N 16.558 13.034 19.726 5.938  3.715  -0.904 O2   NYA 36 
NYA O1   O1   O 0 1 N N N 14.680 9.430  18.327 8.462  0.180  -0.538 O1   NYA 37 
NYA H35  H35  H 0 1 N N N 7.254  7.058  26.257 -7.366 -0.542 2.257  H35  NYA 38 
NYA H36  H36  H 0 1 N N N 7.705  7.241  28.741 -8.745 -0.342 0.206  H36  NYA 39 
NYA H36A H36A H 0 0 N N N 6.045  6.627  28.415 -9.161 0.928  1.382  H36A NYA 40 
NYA H38  H38  H 0 1 N N N 5.618  5.148  26.363 -7.402 1.853  2.896  H38  NYA 41 
NYA H38A H38A H 0 0 N N N 6.976  4.774  25.239 -5.732 1.243  2.798  H38A NYA 42 
NYA H31  H31  H 0 1 N N N 7.134  5.276  30.229 -8.952 1.866  -0.904 H31  NYA 43 
NYA H32  H32  H 0 1 N N N 6.871  3.000  29.191 -7.318 3.651  -0.363 H32  NYA 44 
NYA H32A H32A H 0 0 N N N 5.557  4.115  28.664 -8.328 3.260  1.050  H32A NYA 45 
NYA H33  H33  H 0 1 N N N 6.465  2.799  26.723 -5.939 3.451  1.688  H33  NYA 46 
NYA H17  H17  H 0 1 N N N 15.512 7.867  28.038 -0.783 -2.891 -1.429 H17  NYA 47 
NYA H21  H21  H 0 1 N N N 15.818 5.944  28.950 -1.025 -3.003 1.627  H21  NYA 48 
NYA H21A H21A H 0 0 N N N 14.816 6.771  30.190 -2.723 -2.477 1.733  H21A NYA 49 
NYA H21B H21B H 0 0 N N N 14.381 5.117  29.641 -2.228 -3.638 0.479  H21B NYA 50 
NYA H16  H16  H 0 1 N N N 16.449 6.290  26.494 -0.345 -1.124 -2.843 H16  NYA 51 
NYA H16A H16A H 0 0 N N N 14.916 6.003  25.673 -0.742 0.043  -1.549 H16A NYA 52 
NYA H15  H15  H 0 1 N N N 16.990 7.937  24.908 1.832  -0.280 -2.558 H15  NYA 53 
NYA H15A H15A H 0 0 N N N 15.479 7.704  24.089 1.507  0.250  -0.875 H15A NYA 54 
NYA H14  H14  H 0 1 N N N 16.202 9.546  26.370 1.977  -2.603 -1.893 H14  NYA 55 
NYA H12  H12  H 0 1 N N N 12.646 9.630  27.863 0.235  -4.059 0.975  H12  NYA 56 
NYA H12A H12A H 0 0 N N N 14.389 10.011 28.245 1.210  -4.335 -0.494 H12A NYA 57 
NYA H18  H18  H 0 1 N N N 12.009 8.165  26.195 0.078  -1.642 1.853  H18  NYA 58 
NYA H18A H18A H 0 0 N N N 12.775 9.027  24.818 1.825  -1.419 1.599  H18A NYA 59 
NYA H18B H18B H 0 0 N N N 13.173 7.304  25.133 0.665  -0.321 0.814  H18B NYA 60 
NYA H7   H7   H 0 1 N N N 15.242 9.468  23.030 3.605  0.176  -0.715 H7   NYA 61 
NYA H9   H9   H 0 1 N N N 15.590 11.823 26.385 3.844  -3.854 -0.313 H9   NYA 62 
NYA H9A  H9A  H 0 1 N N N 14.452 12.422 25.122 4.366  -2.924 1.108  H9A  NYA 63 
NYA H6   H6   H 0 1 N N N 14.569 12.532 23.244 5.490  -1.649 1.051  H6   NYA 64 
NYA H23  H23  H 0 1 N N N 11.404 6.008  28.788 -2.938 0.669  0.016  H23  NYA 65 
NYA H22  H22  H 0 1 N N N 13.504 4.943  26.870 -3.311 -2.026 -1.327 H22  NYA 66 
NYA H24  H24  H 0 1 N N N 11.107 4.196  26.401 -4.391 1.012  -2.151 H24  NYA 67 
NYA H20  H20  H 0 1 N N N 13.182 7.413  28.588 -1.315 -0.732 0.673  H20  NYA 68 
NYA H28  H28  H 0 1 N N N 14.174 11.061 16.831 9.275  3.445  0.766  H28  NYA 69 
NYA H28A H28A H 0 0 N N N 14.046 12.978 16.861 7.918  4.404  -0.094 H28A NYA 70 
NYA H30  H30  H 0 1 N N N 9.518  5.662  29.498 -7.328 0.208  -1.777 H30  NYA 71 
NYA H30A H30A H 0 0 N N N 9.170  3.894  29.661 -6.734 1.869  -2.014 H30A NYA 72 
NYA H34  H34  H 0 1 N N N 8.803  2.470  27.576 -4.975 2.795  -0.500 H34  NYA 73 
NYA H34A H34A H 0 0 N N N 8.828  3.259  25.947 -4.315 1.793  0.815  H34A NYA 74 
NYA H37  H37  H 0 1 N N N 9.299  5.694  25.706 -5.149 -0.539 1.147  H37  NYA 75 
NYA H37A H37A H 0 0 N N N 9.581  6.721  27.167 -6.402 -1.199 0.069  H37A NYA 76 
NYA H10  H10  H 0 1 N N N 15.534 9.658  21.037 7.087  0.945  2.425  H10  NYA 77 
NYA H10A H10A H 0 0 N N N 13.784 9.857  20.465 7.449  -0.645 1.704  H10A NYA 78 
NYA H4   H4   H 0 1 N N N 13.276 12.942 20.380 4.353  1.543  -0.269 H4   NYA 79 
NYA H4A  H4A  H 0 1 N N N 14.591 13.747 21.319 5.069  2.372  1.138  H4A  NYA 80 
NYA H11  H11  H 0 1 N N N 12.613 11.202 26.063 2.185  -3.025 2.091  H11  NYA 81 
NYA H11A H11A H 0 0 N N N 13.485 12.035 27.454 2.580  -4.670 1.554  H11A NYA 82 
NYA H1   H1   H 0 1 N N N 16.364 10.455 19.036 9.120  1.209  1.133  H1   NYA 83 
NYA H3   H3   H 0 1 N N N 14.945 13.958 18.834 6.391  1.803  -1.553 H3   NYA 84 
NYA HO3  HO3  H 0 1 N N N 11.283 2.353  27.549 -5.326 -1.651 -1.472 HO3  NYA 85 
NYA HO2  HO2  H 0 1 N N N 17.089 13.035 18.938 6.556  4.186  -1.479 HO2  NYA 86 
NYA HO1  HO1  H 0 1 N N N 14.549 9.714  17.430 9.113  0.532  -1.160 HO1  NYA 87 
# 
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 
NYA C35 C36  SING N N 1  
NYA C35 C38  SING N N 2  
NYA C35 C37  SING N N 3  
NYA C36 C31  SING N N 4  
NYA C38 C33  SING N N 5  
NYA C31 C32  SING N N 6  
NYA C31 C30  SING N N 7  
NYA C32 C33  SING N N 8  
NYA C33 C34  SING N N 9  
NYA C17 C16  SING N N 10 
NYA C17 C13  SING N N 11 
NYA C17 C20  SING N N 12 
NYA C21 C20  SING N N 13 
NYA C16 C15  SING N N 14 
NYA C13 C14  SING N N 15 
NYA C13 C12  SING N N 16 
NYA C13 C18  SING N N 17 
NYA C15 C14  SING N N 18 
NYA C14 C8   SING N N 19 
NYA C8  C7   DOUB N N 20 
NYA C8  C9   SING N N 21 
NYA C12 C11  SING N N 22 
NYA C7  C6   SING N N 23 
NYA C9  C11  SING N N 24 
NYA C6  C5   DOUB N N 25 
NYA C23 C22  DOUB N N 26 
NYA C23 C24  SING N N 27 
NYA C22 C20  SING N N 28 
NYA C24 C29  SING N N 29 
NYA C24 O3   SING N N 30 
NYA C29 C30  SING N N 31 
NYA C29 C34  SING N N 32 
NYA C29 C37  SING N N 33 
NYA C28 C2   DOUB N N 34 
NYA C5  C10  SING N N 35 
NYA C5  C4   SING N N 36 
NYA C10 C1   SING N N 37 
NYA C4  C3   SING N E 38 
NYA C1  C2   SING N N 39 
NYA C1  O1   SING N N 40 
NYA C2  C3   SING N N 41 
NYA C3  O2   SING N N 42 
NYA C35 H35  SING N N 43 
NYA C36 H36  SING N N 44 
NYA C36 H36A SING N N 45 
NYA C38 H38  SING N N 46 
NYA C38 H38A SING N N 47 
NYA C31 H31  SING N N 48 
NYA C32 H32  SING N N 49 
NYA C32 H32A SING N N 50 
NYA C33 H33  SING N N 51 
NYA C17 H17  SING N N 52 
NYA C21 H21  SING N E 53 
NYA C21 H21A SING N N 54 
NYA C21 H21B SING N N 55 
NYA C16 H16  SING N N 56 
NYA C16 H16A SING N N 57 
NYA C15 H15  SING N N 58 
NYA C15 H15A SING N N 59 
NYA C14 H14  SING N N 60 
NYA C12 H12  SING N N 61 
NYA C12 H12A SING N N 62 
NYA C18 H18  SING N N 63 
NYA C18 H18A SING N N 64 
NYA C18 H18B SING N N 65 
NYA C7  H7   SING N N 66 
NYA C9  H9   SING N N 67 
NYA C9  H9A  SING N N 68 
NYA C6  H6   SING N N 69 
NYA C23 H23  SING N N 70 
NYA C22 H22  SING N N 71 
NYA C24 H24  SING N N 72 
NYA C20 H20  SING N N 73 
NYA C28 H28  SING N N 74 
NYA C28 H28A SING N N 75 
NYA C30 H30  SING N N 76 
NYA C30 H30A SING N N 77 
NYA C34 H34  SING N N 78 
NYA C34 H34A SING N N 79 
NYA C37 H37  SING N N 80 
NYA C37 H37A SING N N 81 
NYA C10 H10  SING N N 82 
NYA C10 H10A SING N N 83 
NYA C4  H4   SING N N 84 
NYA C4  H4A  SING N N 85 
NYA C11 H11  SING N N 86 
NYA C11 H11A SING N N 87 
NYA C1  H1   SING N N 88 
NYA C3  H3   SING N N 89 
NYA O3  HO3  SING N N 90 
NYA O2  HO2  SING N N 91 
NYA O1  HO1  SING N N 92 
# 
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 
NYA SMILES           ACDLabs              10.04 OC6/C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5CC(C3)CC(C4)C5)C)\C6 
NYA InChI            InChI                1.02b 
;InChI=1/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24-,25+,26-,28-,29+,30-,31-,32-,33-,34-/m1/s1
;
NYA InChIKey         InChI                1.02b XEQPVMGAXBNZAH-XMMQUESEBT 
NYA SMILES_CANONICAL CACTVS               3.341 C[C@H](/C=C/[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C/6C[C@@H](O)C(=C)[C@H](O)C/6 
NYA SMILES           CACTVS               3.341 C[CH](C=C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6 
NYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](\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 
NYA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C=CC(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 
NYA "SYSTEMATIC NAME" ACDLabs              10.04 (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol                           
NYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxy-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol 
# 
