data_VDY
# 
_chem_comp.id                                    VDY 
_chem_comp.name                                  3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H44 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "25-HYDROXYVITAMIN D3" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-18 
_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                        400.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VDY 
_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        1J78 
_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 
VDY O1   O1   O 0 1 N N N -28.787 -57.440 45.430 -1.505 1.897  -7.827 O1   VDY 1  
VDY O2   O2   O 0 1 N N N -17.338 -54.894 48.355 -2.743 0.908  6.676  O2   VDY 2  
VDY C1   C1   C 0 1 N N N -25.736 -55.906 43.634 -2.714 -0.417 -5.126 C1   VDY 3  
VDY C2   C2   C 0 1 N N N -27.219 -56.325 43.882 -2.590 0.170  -6.535 C2   VDY 4  
VDY C3   C3   C 0 1 N N S -27.394 -57.240 45.115 -1.512 1.254  -6.551 C3   VDY 5  
VDY C4   C4   C 0 1 N N N -26.701 -56.653 46.357 -0.140 0.625  -6.290 C4   VDY 6  
VDY C5   C5   C 0 1 N N N -25.240 -56.334 46.083 -0.191 -0.096 -4.959 C5   VDY 7  
VDY C6   C6   C 0 1 N N N -24.252 -56.928 46.781 0.784  0.047  -4.038 C6   VDY 8  
VDY C7   C7   C 0 1 N N N -22.872 -57.049 46.390 0.699  -0.667 -2.763 C7   VDY 9  
VDY C8   C8   C 0 1 N N N -21.768 -57.101 47.147 1.663  -0.525 -1.854 C8   VDY 10 
VDY C9   C9   C 0 1 N N N -21.731 -57.039 48.663 2.877  0.364  -2.084 C9   VDY 11 
VDY C10  C10  C 0 1 N N N -25.063 -55.397 44.895 -1.358 -0.970 -4.720 C10  VDY 12 
VDY C11  C11  C 0 1 N N N -20.863 -58.150 49.269 3.089  1.305  -0.900 C11  VDY 13 
VDY C12  C12  C 0 1 N N N -19.453 -58.240 48.625 3.039  0.555  0.441  C12  VDY 14 
VDY C13  C13  C 0 1 N N R -19.475 -58.373 47.073 1.695  -0.116 0.552  C13  VDY 15 
VDY C14  C14  C 0 1 N N S -20.370 -57.188 46.525 1.631  -1.231 -0.531 C14  VDY 16 
VDY C15  C15  C 0 1 N N N -20.205 -57.325 44.973 0.323  -1.935 -0.160 C15  VDY 17 
VDY C16  C16  C 0 1 N N N -18.761 -57.851 44.798 0.399  -2.004 1.391  C16  VDY 18 
VDY C17  C17  C 0 1 N N R -18.187 -57.956 46.221 1.345  -0.857 1.833  C17  VDY 19 
VDY C18  C18  C 0 1 N N N -20.060 -59.782 46.690 0.595  0.900  0.242  C18  VDY 20 
VDY C19  C19  C 0 1 N N N -24.416 -54.225 44.926 -1.232 -2.177 -4.169 C19  VDY 21 
VDY C20  C20  C 0 1 N N R -16.833 -58.765 46.226 0.627  0.077  2.808  C20  VDY 22 
VDY C21  C21  C 0 1 N N N -16.880 -60.294 46.023 1.552  1.238  3.176  C21  VDY 23 
VDY C22  C22  C 0 1 N N N -16.036 -58.450 47.537 0.252  -0.697 4.074  C22  VDY 24 
VDY C23  C23  C 0 1 N N N -15.425 -57.048 47.650 -0.465 0.237  5.049  C23  VDY 25 
VDY C24  C24  C 0 1 N N N -15.634 -56.451 49.066 -0.840 -0.536 6.315  C24  VDY 26 
VDY C25  C25  C 0 1 N N N -16.197 -55.030 49.240 -1.558 0.398  7.291  C25  VDY 27 
VDY C26  C26  C 0 1 N N N -16.685 -54.767 50.658 -1.933 -0.376 8.556  C26  VDY 28 
VDY C27  C27  C 0 1 N N N -15.148 -53.977 48.845 -0.633 1.559  7.658  C27  VDY 29 
VDY HO1  HO1  H 0 1 N N N -28.895 -58.002 46.188 -0.817 2.576  -7.795 HO1  VDY 30 
VDY HO2  HO2  H 0 1 N N N -17.686 -54.016 48.463 -3.297 0.146  6.461  HO2  VDY 31 
VDY H11  1H1  H 0 1 N N N -25.661 -55.160 42.809 -3.450 -1.221 -5.128 H11  VDY 32 
VDY H12  2H1  H 0 1 N N N -25.154 -56.739 43.175 -3.021 0.361  -4.429 H12  VDY 33 
VDY H21  1H2  H 0 1 N N N -27.655 -56.798 42.972 -3.545 0.605  -6.832 H21  VDY 34 
VDY H22  2H2  H 0 1 N N N -27.878 -55.428 43.956 -2.320 -0.619 -7.236 H22  VDY 35 
VDY H31  1H3  H 0 1 N N N -26.924 -58.215 44.849 -1.727 1.990  -5.776 H31  VDY 36 
VDY H41  1H4  H 0 1 N N N -26.813 -57.323 47.241 0.620  1.405  -6.256 H41  VDY 37 
VDY H42  2H4  H 0 1 N N N -27.247 -55.762 46.745 0.095  -0.083 -7.084 H42  VDY 38 
VDY H61  1H6  H 0 1 N N N -24.598 -57.345 47.742 1.628  0.689  -4.242 H61  VDY 39 
VDY H71  1H7  H 0 1 N N N -22.615 -57.113 45.319 -0.144 -1.309 -2.559 H71  VDY 40 
VDY H91  1H9  H 0 1 N N N -22.760 -57.052 49.092 3.761  -0.260 -2.209 H91  VDY 41 
VDY H92  2H9  H 0 1 N N N -21.404 -56.034 49.017 2.723  0.953  -2.988 H92  VDY 42 
VDY H111 1H11 H 0 0 N N N -21.386 -59.134 49.221 4.061  1.789  -1.001 H111 VDY 43 
VDY H112 2H11 H 0 0 N N N -20.788 -58.037 50.376 2.311  2.069  -0.910 H112 VDY 44 
VDY H121 1H12 H 0 0 N N N -18.866 -59.071 49.081 3.824  -0.199 0.472  H121 VDY 45 
VDY H122 2H12 H 0 0 N N N -18.824 -57.373 48.935 3.168  1.259  1.263  H122 VDY 46 
VDY H141 1H14 H 0 0 N N N -20.053 -56.166 46.838 2.476  -1.912 -0.437 H141 VDY 47 
VDY H151 1H15 H 0 0 N N N -20.426 -56.392 44.404 0.288  -2.936 -0.590 H151 VDY 48 
VDY H152 2H15 H 0 0 N N N -20.985 -57.952 44.482 -0.536 -1.346 -0.478 H152 VDY 49 
VDY H161 1H16 H 0 0 N N N -18.139 -57.234 44.108 0.806  -2.966 1.703  H161 VDY 50 
VDY H162 2H16 H 0 0 N N N -18.697 -58.801 44.218 -0.591 -1.859 1.821  H162 VDY 51 
VDY H171 1H17 H 0 0 N N N -17.775 -57.049 46.722 2.245  -1.264 2.293  H171 VDY 52 
VDY H181 1H18 H 0 0 N N N -21.061 -59.965 47.147 0.735  1.293  -0.764 H181 VDY 53 
VDY H182 2H18 H 0 0 N N N -20.076 -59.877 45.579 -0.378 0.414  0.310  H182 VDY 54 
VDY H183 3H18 H 0 0 N N N -19.510 -60.618 47.181 0.643  1.718  0.961  H183 VDY 55 
VDY H191 1H19 H 0 0 N N N -23.927 -53.855 45.843 -0.256 -2.544 -3.890 H191 VDY 56 
VDY H192 2H19 H 0 0 N N N -24.288 -53.547 44.066 -2.107 -2.789 -4.003 H192 VDY 57 
VDY H201 1H20 H 0 0 N N N -16.332 -58.400 45.300 -0.276 0.466  2.340  H201 VDY 58 
VDY H211 1H21 H 0 0 N N N -17.428 -60.515 45.078 2.455  0.849  3.645  H211 VDY 59 
VDY H212 2H21 H 0 0 N N N -15.923 -60.866 46.027 1.819  1.790  2.275  H212 VDY 60 
VDY H213 3H21 H 0 0 N N N -17.567 -60.737 46.781 1.040  1.904  3.871  H213 VDY 61 
VDY H221 1H22 H 0 0 N N N -15.241 -59.218 47.685 -0.406 -1.524 3.812  H221 VDY 62 
VDY H222 2H22 H 0 0 N N N -16.681 -58.650 48.424 1.156  -1.086 4.542  H222 VDY 63 
VDY H231 1H23 H 0 0 N N N -15.816 -56.367 46.858 0.193  1.065  5.312  H231 VDY 64 
VDY H232 2H23 H 0 0 N N N -14.348 -57.047 47.362 -1.369 0.627  4.581  H232 VDY 65 
VDY H241 1H24 H 0 0 N N N -14.667 -56.513 49.617 -1.499 -1.364 6.053  H241 VDY 66 
VDY H242 2H24 H 0 0 N N N -16.273 -57.154 49.650 0.063  -0.926 6.783  H242 VDY 67 
VDY H261 1H26 H 0 0 N N N -17.542 -55.417 50.951 -2.444 0.289  9.251  H261 VDY 68 
VDY H262 2H26 H 0 0 N N N -15.808 -54.871 51.338 -2.592 -1.203 8.294  H262 VDY 69 
VDY H263 3H26 H 0 0 N N N -17.204 -53.786 50.765 -1.029 -0.765 9.025  H263 VDY 70 
VDY H271 1H27 H 0 0 N N N -15.562 -52.942 48.836 0.270  1.170  8.127  H271 VDY 71 
VDY H272 2H27 H 0 0 N N N -14.271 -54.082 49.525 -0.366 2.111  6.757  H272 VDY 72 
VDY H273 3H27 H 0 0 N N N -14.865 -54.037 47.768 -1.145 2.225  8.354  H273 VDY 73 
# 
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 
VDY O1  C3   SING N N 1  
VDY O1  HO1  SING N N 2  
VDY O2  C25  SING N N 3  
VDY O2  HO2  SING N N 4  
VDY C1  C2   SING N N 5  
VDY C1  C10  SING N N 6  
VDY C1  H11  SING N N 7  
VDY C1  H12  SING N N 8  
VDY C2  C3   SING N N 9  
VDY C2  H21  SING N N 10 
VDY C2  H22  SING N N 11 
VDY C3  C4   SING N N 12 
VDY C3  H31  SING N N 13 
VDY C4  C5   SING N N 14 
VDY C4  H41  SING N N 15 
VDY C4  H42  SING N N 16 
VDY C5  C6   DOUB N Z 17 
VDY C5  C10  SING N N 18 
VDY C6  C7   SING N N 19 
VDY C6  H61  SING N N 20 
VDY C7  C8   DOUB N E 21 
VDY C7  H71  SING N N 22 
VDY C8  C9   SING N N 23 
VDY C8  C14  SING N N 24 
VDY C9  C11  SING N N 25 
VDY C9  H91  SING N N 26 
VDY C9  H92  SING N N 27 
VDY C10 C19  DOUB N N 28 
VDY C11 C12  SING N N 29 
VDY C11 H111 SING N N 30 
VDY C11 H112 SING N N 31 
VDY C12 C13  SING N N 32 
VDY C12 H121 SING N N 33 
VDY C12 H122 SING N N 34 
VDY C13 C14  SING N N 35 
VDY C13 C17  SING N N 36 
VDY C13 C18  SING N N 37 
VDY C14 C15  SING N N 38 
VDY C14 H141 SING N N 39 
VDY C15 C16  SING N N 40 
VDY C15 H151 SING N N 41 
VDY C15 H152 SING N N 42 
VDY C16 C17  SING N N 43 
VDY C16 H161 SING N N 44 
VDY C16 H162 SING N N 45 
VDY C17 C20  SING N N 46 
VDY C17 H171 SING N N 47 
VDY C18 H181 SING N N 48 
VDY C18 H182 SING N N 49 
VDY C18 H183 SING N N 50 
VDY C19 H191 SING N N 51 
VDY C19 H192 SING N N 52 
VDY C20 C21  SING N N 53 
VDY C20 C22  SING N N 54 
VDY C20 H201 SING N N 55 
VDY C21 H211 SING N N 56 
VDY C21 H212 SING N N 57 
VDY C21 H213 SING N N 58 
VDY C22 C23  SING N N 59 
VDY C22 H221 SING N N 60 
VDY C22 H222 SING N N 61 
VDY C23 C24  SING N N 62 
VDY C23 H231 SING N N 63 
VDY C23 H232 SING N N 64 
VDY C24 C25  SING N N 65 
VDY C24 H241 SING N N 66 
VDY C24 H242 SING N N 67 
VDY C25 C26  SING N N 68 
VDY C25 C27  SING N N 69 
VDY C26 H261 SING N N 70 
VDY C26 H262 SING N N 71 
VDY C26 H263 SING N N 72 
VDY C27 H271 SING N N 73 
VDY C27 H272 SING N N 74 
VDY C27 H273 SING N N 75 
# 
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 
VDY SMILES           ACDLabs              10.04 OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)/C(=C)CC3                                                                                                                                        
VDY InChI            InChI                1.02b InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 
VDY InChIKey         InChI                1.02b JWUBBDSIWDLEOM-DTOXIADCBI                                                                                                                                                                      
VDY SMILES_CANONICAL CACTVS               3.341 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C                                                                                                                        
VDY SMILES           CACTVS               3.341 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C                                                                                                                                 
VDY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C                                                                                                                       
VDY SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)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 
VDY "SYSTEMATIC NAME" ACDLabs              10.04 (3S,5Z,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-3,25-diol                                                                                                   
VDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol 
# 
