data_C3O
# 
_chem_comp.id                                    C3O 
_chem_comp.name                                  "2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H50 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E) 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-19 
_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                        474.716 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C3O 
_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        2HAS 
_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 
C3O C5   C5   C 0 1 N N N 14.574 19.668 33.594 3.642  1.378  0.130  C5   C3O 1  
C3O C4   C4   C 0 1 N N N 15.415 18.677 32.766 4.934  1.718  -0.585 C4   C3O 2  
C3O C3   C3   C 0 1 N N R 16.049 17.504 33.622 5.478  0.440  -1.232 C3   C3O 3  
C3O C2   C2   C 0 1 N N S 14.940 16.819 34.552 5.687  -0.633 -0.163 C2   C3O 4  
C3O C1   C1   C 0 1 N N R 14.168 17.887 35.461 4.334  -1.058 0.415  C1   C3O 5  
C3O C10  C10  C 0 1 N N N 13.543 18.998 34.533 3.650  0.171  0.981  C10  C3O 6  
C3O C6   C6   C 0 1 N N N 14.805 20.994 33.439 2.537  2.141  -0.005 C6   C3O 7  
C3O C7   C7   C 0 1 N N N 14.151 22.118 34.104 1.307  1.780  0.702  C7   C3O 8  
C3O C8   C8   C 0 1 N N N 13.881 23.336 33.601 0.216  2.534  0.569  C8   C3O 9  
C3O C14  C14  C 0 1 N N S 13.177 24.452 34.373 -1.074 2.211  1.263  C14  C3O 10 
C3O C13  C13  C 0 1 N N R 11.770 24.844 33.668 -2.131 2.058  0.140  C13  C3O 11 
C3O C12  C12  C 0 1 N N N 12.125 25.361 32.200 -2.315 3.412  -0.504 C12  C3O 12 
C3O C11  C11  C 0 1 N N N 13.114 24.482 31.361 -1.013 3.753  -1.247 C11  C3O 13 
C3O C9   C9   C 0 1 N N N 14.243 23.756 32.150 0.188  3.781  -0.303 C9   C3O 14 
C3O C15  C15  C 0 1 N N N 12.726 24.240 35.889 -1.148 0.846  1.944  C15  C3O 15 
C3O C16  C16  C 0 1 N N N 11.477 25.157 36.078 -2.681 0.594  2.011  C16  C3O 16 
C3O C17  C17  C 0 1 N N R 11.303 25.918 34.719 -3.311 1.440  0.873  C17  C3O 17 
C3O C19  C19  C 0 1 N N N 12.198 19.297 34.561 3.081  0.162  2.187  C19  C3O 18 
C3O O2   O2   O 0 1 N N N 17.072 18.030 34.438 6.725  0.726  -1.869 O2   C3O 19 
C3O O1   O1   O 0 1 N N N 13.172 17.198 36.184 3.524  -1.628 -0.615 O1   C3O 20 
C3O C20  C20  C 0 1 N N R 9.824  26.544 34.534 -4.116 0.547  -0.073 C20  C3O 21 
C3O C22  C22  C 0 1 N N N 8.600  25.732 35.064 -5.297 -0.064 0.683  C22  C3O 22 
C3O C18  C18  C 0 1 N N N 10.795 23.573 33.477 -1.610 1.068  -0.904 C18  C3O 23 
C3O C21  C21  C 0 1 N N N 9.736  27.939 35.187 -4.637 1.383  -1.244 C21  C3O 24 
C3O C23  C23  C 0 1 N N N 7.418  25.784 34.085 -6.029 -1.053 -0.226 C23  C3O 25 
C3O C24  C24  C 0 1 N N N 6.191  24.989 34.546 -7.210 -1.664 0.530  C24  C3O 26 
C3O C25  C25  C 0 1 N N N 4.753  25.527 34.140 -7.942 -2.653 -0.379 C25  C3O 27 
C3O O25  O25  O 0 1 N N N 4.493  26.789 34.742 -8.421 -1.969 -1.539 O25  C3O 28 
C3O C27  C27  C 0 1 N N N 3.662  24.528 34.622 -6.979 -3.764 -0.804 C27  C3O 29 
C3O C26  C26  C 0 1 N N N 4.632  25.654 32.590 -9.123 -3.264 0.377  C26  C3O 30 
C3O O28  O28  O 0 1 N N N 14.046 16.152 33.669 6.331  -1.767 -0.748 O28  C3O 31 
C3O C29  C29  C 0 1 N N N 13.743 14.784 33.849 7.114  -2.374 0.282  C29  C3O 32 
C3O C30  C30  C 0 1 N N N 14.762 13.912 33.051 7.833  -3.602 -0.282 C30  C3O 33 
C3O C31  C31  C 0 1 N N N 15.604 12.974 33.925 8.671  -4.252 0.821  C31  C3O 34 
C3O H41  1H4  H 0 1 N N N 16.250 19.247 32.332 5.659  2.105  0.131  H41  C3O 35 
C3O H42  2H4  H 0 1 N N N 14.760 18.228 32.005 4.743  2.466  -1.355 H42  C3O 36 
C3O H3   H3   H 0 1 N N N 16.456 16.745 32.937 4.767  0.079  -1.975 H3   C3O 37 
C3O H2   H2   H 0 1 N N N 15.407 16.119 35.260 6.313  -0.233 0.634  H2   C3O 38 
C3O H1   H1   H 0 1 N N N 14.849 18.382 36.168 4.489  -1.790 1.208  H1   C3O 39 
C3O H6   H6   H 0 1 N N N 15.576 21.255 32.729 2.561  3.019  -0.635 H6   C3O 40 
C3O H7   H7   H 0 1 N N N 13.846 21.950 35.127 1.284  0.903  1.332  H7   C3O 41 
C3O H14  H14  H 0 1 N N N 13.994 25.188 34.361 -1.346 3.005  1.959  H14  C3O 42 
C3O H121 1H12 H 0 0 N N N 12.640 26.322 32.345 -2.512 4.162  0.261  H121 C3O 43 
C3O H122 2H12 H 0 0 N N N 11.181 25.411 31.638 -3.145 3.376  -1.210 H122 C3O 44 
C3O H111 1H11 H 0 0 N N N 13.630 25.182 30.687 -1.118 4.731  -1.717 H111 C3O 45 
C3O H112 2H11 H 0 0 N N N 12.515 23.705 30.863 -0.839 3.005  -2.021 H112 C3O 46 
C3O H91  1H9  H 0 1 N N N 14.446 22.823 31.604 0.123  4.663  0.334  H91  C3O 47 
C3O H92  2H9  H 0 1 N N N 15.100 24.443 32.208 1.105  3.829  -0.890 H92  C3O 48 
C3O H151 1H15 H 0 0 N N N 13.531 24.495 36.594 -0.720 0.890  2.946  H151 C3O 49 
C3O H152 2H15 H 0 0 N N N 12.472 23.187 36.079 -0.656 0.079  1.346  H152 C3O 50 
C3O H161 1H16 H 0 0 N N N 11.610 25.854 36.919 -3.072 0.915  2.976  H161 C3O 51 
C3O H162 2H16 H 0 0 N N N 10.584 24.557 36.307 -2.894 -0.463 1.853  H162 C3O 52 
C3O H17  H17  H 0 1 N N N 11.900 26.837 34.619 -3.948 2.220  1.290  H17  C3O 53 
C3O H191 1H19 H 0 0 N N N 11.435 18.855 35.184 2.600  1.053  2.563  H191 C3O 54 
C3O H192 2H19 H 0 0 N N N 12.079 20.073 33.820 3.102  -0.735 2.787  H192 C3O 55 
C3O HO2  HO2  H 0 1 N N N 17.860 18.148 33.921 6.550  1.405  -2.534 HO2  C3O 56 
C3O HO1  HO1  H 0 1 N N N 13.474 17.043 37.071 2.680  -1.865 -0.208 HO1  C3O 57 
C3O H20  H20  H 0 1 N N N 9.732  26.548 33.438 -3.476 -0.250 -0.452 H20  C3O 58 
C3O H221 1H22 H 0 0 N N N 8.278  26.177 36.017 -4.932 -0.586 1.568  H221 C3O 59 
C3O H222 2H22 H 0 0 N N N 8.903  24.683 35.197 -5.983 0.727  0.986  H222 C3O 60 
C3O H181 1H18 H 0 0 N N N 9.858  23.744 34.027 -0.661 1.426  -1.303 H181 C3O 61 
C3O H182 2H18 H 0 0 N N N 11.289 22.670 33.866 -1.464 0.093  -0.439 H182 C3O 62 
C3O H183 3H18 H 0 0 N N N 10.573 23.438 32.408 -2.335 0.980  -1.714 H183 C3O 63 
C3O H211 1H21 H 0 0 N N N 8.818  28.444 34.851 -5.277 2.180  -0.865 H211 C3O 64 
C3O H212 2H21 H 0 0 N N N 10.612 28.537 34.894 -3.795 1.818  -1.783 H212 C3O 65 
C3O H213 3H21 H 0 0 N N N 9.715  27.831 36.282 -5.210 0.746  -1.918 H213 C3O 66 
C3O H231 1H23 H 0 0 N N N 7.760  25.328 33.144 -6.394 -0.531 -1.111 H231 C3O 67 
C3O H232 2H23 H 0 0 N N N 7.118  26.836 33.971 -5.343 -1.844 -0.529 H232 C3O 68 
C3O H241 1H24 H 0 0 N N N 6.213  25.055 35.644 -6.845 -2.185 1.415  H241 C3O 69 
C3O H242 2H24 H 0 0 N N N 6.286  23.983 34.112 -7.896 -0.872 0.833  H242 C3O 70 
C3O H25  H25  H 0 1 N N N 4.435  26.685 35.684 -9.023 -1.279 -1.227 H25  C3O 71 
C3O H271 1H27 H 0 0 N N N 3.723  23.604 34.028 -6.614 -4.285 0.081  H271 C3O 72 
C3O H272 2H27 H 0 0 N N N 2.668  24.981 34.494 -7.500 -4.468 -1.452 H272 C3O 73 
C3O H273 3H27 H 0 0 N N N 3.824  24.292 35.684 -6.137 -3.328 -1.343 H273 C3O 74 
C3O H261 1H26 H 0 0 N N N 3.708  25.161 32.253 -9.809 -2.472 0.680  H261 C3O 75 
C3O H262 2H26 H 0 0 N N N 5.499  25.173 32.114 -9.644 -3.968 -0.271 H262 C3O 76 
C3O H263 3H26 H 0 0 N N N 4.604  26.717 32.310 -8.758 -3.785 1.262  H263 C3O 77 
C3O H291 1H29 H 0 0 N N N 12.725 14.584 33.482 6.463  -2.679 1.101  H291 C3O 78 
C3O H292 2H29 H 0 0 N N N 13.806 14.533 34.918 7.849  -1.659 0.649  H292 C3O 79 
C3O H301 1H30 H 0 0 N N N 15.461 14.606 32.561 8.484  -3.297 -1.101 H301 C3O 80 
C3O H302 2H30 H 0 0 N N N 14.195 13.294 32.339 7.097  -4.317 -0.649 H302 C3O 81 
C3O H311 1H31 H 0 0 N N N 15.054 12.743 34.849 9.407  -3.536 1.188  H311 C3O 82 
C3O H312 2H31 H 0 0 N N N 16.556 13.464 34.177 8.020  -4.557 1.640  H312 C3O 83 
C3O H313 3H31 H 0 0 N N N 15.806 12.043 33.376 9.183  -5.126 0.420  H313 C3O 84 
# 
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 
C3O C5  C4   SING N N 1  
C3O C5  C10  SING N N 2  
C3O C5  C6   DOUB N Z 3  
C3O C4  C3   SING N N 4  
C3O C4  H41  SING N N 5  
C3O C4  H42  SING N N 6  
C3O C3  C2   SING N N 7  
C3O C3  O2   SING N N 8  
C3O C3  H3   SING N N 9  
C3O C2  C1   SING N N 10 
C3O C2  O28  SING N N 11 
C3O C2  H2   SING N N 12 
C3O C1  C10  SING N N 13 
C3O C1  O1   SING N N 14 
C3O C1  H1   SING N N 15 
C3O C10 C19  DOUB N N 16 
C3O C6  C7   SING N N 17 
C3O C6  H6   SING N N 18 
C3O C7  C8   DOUB N E 19 
C3O C7  H7   SING N N 20 
C3O C8  C14  SING N N 21 
C3O C8  C9   SING N N 22 
C3O C14 C13  SING N N 23 
C3O C14 C15  SING N N 24 
C3O C14 H14  SING N N 25 
C3O C13 C12  SING N N 26 
C3O C13 C17  SING N N 27 
C3O C13 C18  SING N N 28 
C3O C12 C11  SING N N 29 
C3O C12 H121 SING N N 30 
C3O C12 H122 SING N N 31 
C3O C11 C9   SING N N 32 
C3O C11 H111 SING N N 33 
C3O C11 H112 SING N N 34 
C3O C9  H91  SING N N 35 
C3O C9  H92  SING N N 36 
C3O C15 C16  SING N N 37 
C3O C15 H151 SING N N 38 
C3O C15 H152 SING N N 39 
C3O C16 C17  SING N N 40 
C3O C16 H161 SING N N 41 
C3O C16 H162 SING N N 42 
C3O C17 C20  SING N N 43 
C3O C17 H17  SING N N 44 
C3O C19 H191 SING N N 45 
C3O C19 H192 SING N N 46 
C3O O2  HO2  SING N N 47 
C3O O1  HO1  SING N N 48 
C3O C20 C22  SING N N 49 
C3O C20 C21  SING N N 50 
C3O C20 H20  SING N N 51 
C3O C22 C23  SING N N 52 
C3O C22 H221 SING N N 53 
C3O C22 H222 SING N N 54 
C3O C18 H181 SING N N 55 
C3O C18 H182 SING N N 56 
C3O C18 H183 SING N N 57 
C3O C21 H211 SING N N 58 
C3O C21 H212 SING N N 59 
C3O C21 H213 SING N N 60 
C3O C23 C24  SING N N 61 
C3O C23 H231 SING N N 62 
C3O C23 H232 SING N N 63 
C3O C24 C25  SING N N 64 
C3O C24 H241 SING N N 65 
C3O C24 H242 SING N N 66 
C3O C25 O25  SING N N 67 
C3O C25 C27  SING N N 68 
C3O C25 C26  SING N N 69 
C3O O25 H25  SING N N 70 
C3O C27 H271 SING N N 71 
C3O C27 H272 SING N N 72 
C3O C27 H273 SING N N 73 
C3O C26 H261 SING N N 74 
C3O C26 H262 SING N N 75 
C3O C26 H263 SING N N 76 
C3O O28 C29  SING N N 77 
C3O C29 C30  SING N N 78 
C3O C29 H291 SING N N 79 
C3O C29 H292 SING N N 80 
C3O C30 C31  SING N N 81 
C3O C30 H301 SING N N 82 
C3O C30 H302 SING N N 83 
C3O C31 H311 SING N N 84 
C3O C31 H312 SING N N 85 
C3O C31 H313 SING N N 86 
# 
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 
C3O SMILES           ACDLabs              10.04 O(CCC)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C 
C3O InChI            InChI                1.02b 
InChI=1/C30H50O4/c1-7-18-34-28-26(31)19-23(21(3)27(28)32)13-12-22-11-9-17-30(6)24(14-15-25(22)30)20(2)10-8-16-29(4,5)33/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b22-12+,23-13-/t20-,24-,25+,26-,27-,28+,30-/m1/s1 
C3O InChIKey         InChI                1.02b DSWDAXGEZVIPHP-BRDKTQIRBF 
C3O SMILES_CANONICAL CACTVS               3.341 CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)C(=C)[C@H]1O 
C3O SMILES           CACTVS               3.341 CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O 
C3O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCO[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O 
C3O SMILES           "OpenEye OEToolkits" 1.5.0 CCCOC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O 
# 
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 
C3O "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2S,3R,5Z,7E,14beta,17alpha)-2-propoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol                                                                                                     
C3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S,3R,5Z)-5-[(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-2-propoxy-cyclohexane-1,3-diol 
# 
