data_FOK
# 
_chem_comp.id                                    FOK 
_chem_comp.name                                  FORSKOLIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H34 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        410.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FOK 
_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        1CJT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
FOK C1   C1   C 0 1 N N S 42.275 -12.779 52.667 -2.013 0.327  -2.183 C1   FOK 1  
FOK O2   O2   O 0 1 N N N 42.007 -13.901 51.792 -2.069 1.735  -1.971 O2   FOK 2  
FOK C2   C2   C 0 1 N N N 43.229 -13.300 53.735 -1.751 0.074  -3.669 C2   FOK 3  
FOK C3   C3   C 0 1 N N N 44.593 -13.688 53.192 -0.468 0.783  -4.086 C3   FOK 4  
FOK C4   C4   C 0 1 N N N 45.317 -12.472 52.484 0.733  0.314  -3.262 C4   FOK 5  
FOK C5   C5   C 0 1 N N S 44.345 -11.946 51.398 0.446  0.311  -1.777 C5   FOK 6  
FOK C6   C6   C 0 1 N N S 44.981 -10.900 50.425 1.598  -0.198 -0.927 C6   FOK 7  
FOK O3   O3   O 0 1 N N N 45.378 -9.693  51.107 1.859  -1.585 -1.098 O3   FOK 8  
FOK C7   C7   C 0 1 N N S 44.051 -10.608 49.239 1.360  0.119  0.547  C7   FOK 9  
FOK O4   O4   O 0 1 N N N 44.598 -9.515  48.428 2.431  -0.462 1.342  O4   FOK 10 
FOK C8   C8   C 0 1 N N R 42.627 -10.180 49.601 0.018  -0.415 1.054  C8   FOK 11 
FOK O1   O1   O 0 1 N N N 41.934 -10.228 48.347 -0.227 0.163  2.330  O1   FOK 12 
FOK C9   C9   C 0 1 N N S 42.078 -11.319 50.530 -1.107 0.012  0.115  C9   FOK 13 
FOK O6   O6   O 0 1 N N N 42.145 -12.499 49.671 -1.230 1.450  0.265  O6   FOK 14 
FOK C10  C10  C 0 1 N N R 42.885 -11.593 51.858 -0.882 -0.303 -1.351 C10  FOK 15 
FOK C11  C11  C 0 1 N N N 40.566 -11.073 50.647 -2.372 -0.598 0.682  C11  FOK 16 
FOK O7   O7   O 0 1 N N N 39.998 -10.883 51.710 -3.086 -1.365 0.092  O7   FOK 17 
FOK C12  C12  C 0 1 N N N 39.837 -11.078 49.326 -2.703 -0.141 2.091  C12  FOK 18 
FOK C13  C13  C 0 1 N N R 40.506 -10.159 48.264 -1.456 -0.040 2.960  C13  FOK 19 
FOK C14  C14  C 0 1 N N N 40.212 -10.775 46.931 -1.679 1.164  3.882  C14  FOK 20 
FOK C15  C15  C 0 1 N N N 40.438 -11.919 46.560 -0.849 2.177  3.847  C15  FOK 21 
FOK C16  C16  C 0 1 N N N 39.974 -8.746  48.321 -1.406 -1.263 3.895  C16  FOK 22 
FOK C17  C17  C 0 1 N N N 42.585 -8.746  50.172 0.115  -1.930 1.221  C17  FOK 23 
FOK C18  C18  C 0 1 N N N 46.576 -13.032 51.815 1.862  1.340  -3.533 C18  FOK 24 
FOK C19  C19  C 0 1 N N N 45.789 -11.457 53.569 1.214  -1.033 -3.800 C19  FOK 25 
FOK C20  C20  C 0 1 N N N 42.803 -10.388 52.831 -0.924 -1.808 -1.619 C20  FOK 26 
FOK C21  C21  C 0 1 N N N 45.656 -9.780  47.627 3.552  0.239  1.574  C21  FOK 27 
FOK O5   O5   O 0 1 N N N 45.829 -10.846 47.110 3.671  1.354  1.124  O5   FOK 28 
FOK C22  C22  C 0 1 N N N 46.551 -8.560  47.481 4.661  -0.362 2.398  C22  FOK 29 
FOK H1   H1   H 0 1 N N N 41.346 -12.381 53.138 -2.962 -0.125 -1.897 H1   FOK 30 
FOK HO2  HO2  H 0 1 N N N 41.412 -13.576 51.126 -2.793 2.072  -2.517 HO2  FOK 31 
FOK H21  1H2  H 0 1 N N N 43.330 -12.564 54.566 -2.590 0.501  -4.241 H21  FOK 32 
FOK H22  2H2  H 0 1 N N N 42.770 -14.149 54.293 -1.706 -0.981 -3.895 H22  FOK 33 
FOK H31  1H3  H 0 1 N N N 45.234 -14.132 53.988 -0.590 1.861  -3.964 H31  FOK 34 
FOK H32  2H3  H 0 1 N N N 44.522 -14.568 52.511 -0.272 0.577  -5.145 H32  FOK 35 
FOK H5   H5   H 0 1 N N N 44.172 -12.861 50.784 0.354  1.402  -1.501 H5   FOK 36 
FOK H6   H6   H 0 1 N N N 45.914 -11.353 50.016 2.518  0.343  -1.221 H6   FOK 37 
FOK HO3  HO3  H 0 1 N N N 45.764 -9.057  50.515 2.649  -1.787 -0.578 HO3  FOK 38 
FOK H7   H7   H 0 1 N N N 43.994 -11.585 48.704 1.378  1.206  0.685  H7   FOK 39 
FOK HO6  HO6  H 0 1 N N N 41.812 -13.188 50.233 -1.373 1.622  1.205  HO6  FOK 40 
FOK H121 1H12 H 0 0 N N N 39.720 -12.116 48.938 -3.193 0.838  2.040  H121 FOK 41 
FOK H122 2H12 H 0 0 N N N 38.762 -10.813 49.462 -3.409 -0.848 2.539  H122 FOK 42 
FOK H14  H14  H 0 1 N N N 39.739 -10.295 46.057 -2.519 1.177  4.560  H14  FOK 43 
FOK H151 1H15 H 0 0 N N N 40.910 -12.398 47.433 -1.006 3.026  4.496  H151 FOK 44 
FOK H152 2H15 H 0 0 N N N 40.221 -12.372 45.578 -0.009 2.164  3.169  H152 FOK 45 
FOK H161 1H16 H 0 0 N N N 38.862 -8.692  48.256 -0.517 -1.204 4.524  H161 FOK 46 
FOK H162 2H16 H 0 0 N N N 40.344 -8.219  49.231 -2.296 -1.277 4.524  H162 FOK 47 
FOK H163 3H16 H 0 0 N N N 40.448 -8.111  47.536 -1.368 -2.175 3.299  H163 FOK 48 
FOK H171 1H17 H 0 0 N N N 41.547 -8.434  50.435 0.812  -2.164 2.026  H171 FOK 49 
FOK H172 2H17 H 0 0 N N N 43.274 -8.635  51.040 -0.868 -2.332 1.465  H172 FOK 50 
FOK H173 3H17 H 0 0 N N N 43.062 -8.018  49.475 0.469  -2.376 0.292  H173 FOK 51 
FOK H181 1H18 H 0 0 N N N 47.086 -12.175 51.316 2.086  1.360  -4.600 H181 FOK 52 
FOK H182 2H18 H 0 0 N N N 47.238 -13.586 52.520 1.538  2.330  -3.211 H182 FOK 53 
FOK H183 3H18 H 0 0 N N N 46.364 -13.880 51.122 2.756  1.052  -2.979 H183 FOK 54 
FOK H191 1H19 H 0 0 N N N 46.299 -10.600 53.070 1.312  -0.977 -4.884 H191 FOK 55 
FOK H192 2H19 H 0 0 N N N 44.955 -11.126 54.231 2.181  -1.276 -3.360 H192 FOK 56 
FOK H193 3H19 H 0 0 N N N 46.427 -11.935 54.347 0.491  -1.806 -3.540 H193 FOK 57 
FOK H201 1H20 H 0 0 N N N 43.239 -9.540  52.252 -0.944 -1.985 -2.695 H201 FOK 58 
FOK H202 2H20 H 0 0 N N N 41.780 -10.191 53.230 -0.039 -2.278 -1.190 H202 FOK 59 
FOK H203 3H20 H 0 0 N N N 43.287 -10.564 53.819 -1.818 -2.234 -1.164 H203 FOK 60 
FOK H221 1H22 H 0 0 N N N 47.422 -8.778  46.821 5.482  0.349  2.478  H221 FOK 61 
FOK H222 2H22 H 0 0 N N N 45.979 -7.671  47.125 4.287  -0.599 3.394  H222 FOK 62 
FOK H223 3H22 H 0 0 N N N 46.875 -8.167  48.473 5.016  -1.274 1.917  H223 FOK 63 
# 
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 
FOK C1  O2   SING N N 1  
FOK C1  C2   SING N N 2  
FOK C1  C10  SING N N 3  
FOK C1  H1   SING N N 4  
FOK O2  HO2  SING N N 5  
FOK C2  C3   SING N N 6  
FOK C2  H21  SING N N 7  
FOK C2  H22  SING N N 8  
FOK C3  C4   SING N N 9  
FOK C3  H31  SING N N 10 
FOK C3  H32  SING N N 11 
FOK C4  C5   SING N N 12 
FOK C4  C18  SING N N 13 
FOK C4  C19  SING N N 14 
FOK C5  C6   SING N N 15 
FOK C5  C10  SING N N 16 
FOK C5  H5   SING N N 17 
FOK C6  O3   SING N N 18 
FOK C6  C7   SING N N 19 
FOK C6  H6   SING N N 20 
FOK O3  HO3  SING N N 21 
FOK C7  O4   SING N N 22 
FOK C7  C8   SING N N 23 
FOK C7  H7   SING N N 24 
FOK O4  C21  SING N N 25 
FOK C8  O1   SING N N 26 
FOK C8  C9   SING N N 27 
FOK C8  C17  SING N N 28 
FOK O1  C13  SING N N 29 
FOK C9  O6   SING N N 30 
FOK C9  C10  SING N N 31 
FOK C9  C11  SING N N 32 
FOK O6  HO6  SING N N 33 
FOK C10 C20  SING N N 34 
FOK C11 O7   DOUB N N 35 
FOK C11 C12  SING N N 36 
FOK C12 C13  SING N N 37 
FOK C12 H121 SING N N 38 
FOK C12 H122 SING N N 39 
FOK C13 C14  SING N N 40 
FOK C13 C16  SING N N 41 
FOK C14 C15  DOUB N N 42 
FOK C14 H14  SING N N 43 
FOK C15 H151 SING N N 44 
FOK C15 H152 SING N N 45 
FOK C16 H161 SING N N 46 
FOK C16 H162 SING N N 47 
FOK C16 H163 SING N N 48 
FOK C17 H171 SING N N 49 
FOK C17 H172 SING N N 50 
FOK C17 H173 SING N N 51 
FOK C18 H181 SING N N 52 
FOK C18 H182 SING N N 53 
FOK C18 H183 SING N N 54 
FOK C19 H191 SING N N 55 
FOK C19 H192 SING N N 56 
FOK C19 H193 SING N N 57 
FOK C20 H201 SING N N 58 
FOK C20 H202 SING N N 59 
FOK C20 H203 SING N N 60 
FOK C21 O5   DOUB N N 61 
FOK C21 C22  SING N N 62 
FOK C22 H221 SING N N 63 
FOK C22 H222 SING N N 64 
FOK C22 H223 SING N N 65 
# 
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 
FOK SMILES           ACDLabs              10.04 "O=C2CC(OC3(C(OC(=O)C)C(O)C1C(CCC(O)C1(C)C23O)(C)C)C)(\C=C)C"                                                                                                                           
FOK SMILES_CANONICAL CACTVS               3.341 "CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C"                                                                                             
FOK SMILES           CACTVS               3.341 "CC(=O)O[CH]1[CH](O)[CH]2C(C)(C)CC[CH](O)[C]2(C)[C]3(O)C(=O)C[C](C)(O[C]13C)C=C"                                                                                                        
FOK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)O[C@H]1[C@H]([C@H]2C(CC[C@@H]([C@@]2([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O)(C)C)O"                                                                                           
FOK SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O"                                                                                                                            
FOK InChI            InChI                1.03  "InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1" 
FOK InChIKey         InChI                1.03  OHCQJHSOBUTRHG-KGGHGJDLSA-N                                                                                                                                                             
# 
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 
FOK "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate"                  
FOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FOK "Create component"  1999-07-08 RCSB 
FOK "Modify descriptor" 2011-06-04 RCSB 
# 
