data_O1C
# 
_chem_comp.id                                    O1C 
_chem_comp.name                                  "2ALPHA-(3-HYDROXYPROPYL)-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-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E) 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-20 
_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                     O1C 
_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        2HB7 
_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 
O1C C5   C5   C 0 1 N N N 14.493 19.284 33.815 -3.666 1.507  -0.139 C5   O1C 1  
O1C C10  C10  C 0 1 N N N 13.441 18.711 34.790 -3.689 0.305  -0.998 C10  O1C 2  
O1C C1   C1   C 0 1 N N S 14.073 17.696 35.814 -4.390 -0.920 -0.434 C1   O1C 3  
O1C C2   C2   C 0 1 N N S 14.840 16.506 35.063 -5.739 -0.478 0.142  C2   O1C 4  
O1C C3   C3   C 0 1 N N R 15.917 17.127 34.047 -5.520 0.590  1.214  C3   O1C 5  
O1C C4   C4   C 0 1 N N N 15.275 18.200 33.074 -4.957 1.862  0.572  C4   O1C 6  
O1C C6   C6   C 0 1 N N N 14.770 20.585 33.575 -2.553 2.255  0.000  C6   O1C 7  
O1C C7   C7   C 0 1 N N N 14.133 21.745 34.182 -1.324 1.879  -0.704 C7   O1C 8  
O1C C8   C8   C 0 1 N N N 13.845 22.919 33.627 -0.224 2.619  -0.566 C8   O1C 9  
O1C C14  C14  C 0 1 N N S 13.151 24.059 34.370 1.062  2.283  -1.261 C14  O1C 10 
O1C C13  C13  C 0 1 N N R 11.726 24.431 33.684 2.127  2.119  -0.139 C13  O1C 11 
O1C C12  C12  C 0 1 N N N 12.026 24.846 32.168 2.314  3.462  0.517  C12  O1C 12 
O1C C11  C11  C 0 1 N N N 12.964 23.888 31.357 1.014  3.819  1.257  C11  O1C 13 
O1C C9   C9   C 0 1 N N N 14.159 23.261 32.150 -0.183 3.864  0.309  C9   O1C 14 
O1C C15  C15  C 0 1 N N N 12.725 23.890 35.898 1.136  0.918  -1.948 C15  O1C 15 
O1C C16  C16  C 0 1 N N N 11.518 24.870 36.090 2.666  0.645  -2.006 C16  O1C 16 
O1C C17  C17  C 0 1 N N R 11.322 25.574 34.697 3.301  1.483  -0.866 C17  O1C 17 
O1C C19  C19  C 0 1 N N N 12.094 19.012 34.756 -3.118 0.290  -2.203 C19  O1C 18 
O1C O2   O2   O 0 1 N N N 16.947 17.770 34.782 -6.765 0.889  1.847  O2   O1C 19 
O1C O1   O1   O 0 1 N N N 13.100 17.142 36.656 -3.593 -1.504 0.598  O1   O1C 20 
O1C C20  C20  C 0 1 N N R 9.858  26.242 34.542 4.088  0.578  0.083  C20  O1C 21 
O1C C22  C22  C 0 1 N N N 8.595  25.462 35.054 5.242  -0.079 -0.677 C22  O1C 22 
O1C C18  C18  C 0 1 N N N 10.723 23.181 33.607 1.575  1.128  0.888  C18  O1C 23 
O1C C21  C21  C 0 1 N N N 9.815  27.642 35.231 4.647  1.412  1.238  C21  O1C 24 
O1C C23  C23  C 0 1 N N N 7.392  25.638 34.097 5.952  -1.078 0.238  C23  O1C 25 
O1C C24  C24  C 0 1 N N N 6.159  24.791 34.463 7.106  -1.735 -0.522 C24  O1C 26 
O1C C25  C25  C 0 1 N N N 4.729  25.368 34.109 7.817  -2.734 0.393  C25  O1C 27 
O1C O25  O25  O 0 1 N N N 4.479  26.556 34.842 8.329  -2.051 1.539  O25  O1C 28 
O1C C27  C27  C 0 1 N N N 3.627  24.330 34.479 6.825  -3.809 0.842  C27  O1C 29 
O1C C26  C26  C 0 1 N N N 4.606  25.671 32.576 8.971  -3.391 -0.367 C26  O1C 30 
O1C C28  C28  C 0 1 N N N 13.865 15.533 34.250 -6.445 -1.685 0.764  C28  O1C 31 
O1C C29  C29  C 0 1 N N N 14.500 14.234 33.684 -6.776 -2.701 -0.330 C29  O1C 32 
O1C C30  C30  C 0 1 N N N 14.976 13.249 34.792 -7.482 -3.908 0.291  C30  O1C 33 
O1C O31  O31  O 0 1 N N N 13.937 12.805 35.619 -7.792 -4.857 -0.731 O31  O1C 34 
O1C H1   H1   H 0 1 N N N 14.792 18.270 36.417 -4.551 -1.647 -1.230 H1   O1C 35 
O1C H2   H2   H 0 1 N N N 15.325 15.901 35.844 -6.358 -0.068 -0.656 H2   O1C 36 
O1C H3   H3   H 0 1 N N N 16.310 16.294 33.446 -4.815 0.218  1.958  H3   O1C 37 
O1C H41  1H4  H 0 1 N N N 16.098 18.694 32.536 -4.758 2.606  1.343  H41  O1C 38 
O1C H42  2H4  H 0 1 N N N 14.585 17.680 32.393 -5.674 2.260  -0.146 H42  O1C 39 
O1C H6   H6   H 0 1 N N N 15.549 20.786 32.854 -2.566 3.132  0.631  H6   O1C 40 
O1C H7   H7   H 0 1 N N N 13.858 21.638 35.221 -1.310 1.003  -1.335 H7   O1C 41 
O1C H14  H14  H 0 1 N N N 13.966 24.795 34.312 1.345  3.078  -1.951 H14  O1C 42 
O1C H121 1H12 H 0 0 N N N 12.559 25.807 32.223 2.523  4.211  -0.246 H121 O1C 43 
O1C H122 2H12 H 0 0 N N N 11.061 24.879 31.642 3.142  3.414  1.226  H122 O1C 44 
O1C H111 1H11 H 0 0 N N N 13.419 24.509 30.571 1.130  4.795  1.729  H111 O1C 45 
O1C H112 2H11 H 0 0 N N N 12.344 23.058 30.988 0.828  3.073  2.029  H112 O1C 46 
O1C H91  1H9  H 0 1 N N N 14.402 22.311 31.652 -0.105 4.746  -0.327 H91  O1C 47 
O1C H92  2H9  H 0 1 N N N 14.985 23.987 32.142 -1.101 3.923  0.893  H92  O1C 48 
O1C H151 1H15 H 0 0 N N N 13.554 24.117 36.585 0.713  0.967  -2.951 H151 O1C 49 
O1C H152 2H15 H 0 0 N N N 12.429 22.853 36.113 0.631  0.158  -1.351 H152 O1C 50 
O1C H161 1H16 H 0 0 N N N 11.711 25.600 36.890 3.065  0.961  -2.970 H161 O1C 51 
O1C H162 2H16 H 0 0 N N N 10.611 24.320 36.381 2.863  -0.415 -1.847 H162 O1C 52 
O1C H17  H17  H 0 1 N N N 11.941 26.467 34.522 3.952  2.253  -1.280 H17  O1C 53 
O1C H191 1H19 H 0 0 N N N 11.314 18.632 35.399 -3.148 -0.607 -2.803 H191 O1C 54 
O1C H192 2H19 H 0 0 N N N 11.997 19.714 33.941 -2.627 1.175  -2.579 H192 O1C 55 
O1C HO2  HO2  H 0 1 N N N 17.697 17.914 34.217 -6.584 1.562  2.518  HO2  O1C 56 
O1C HO1  HO1  H 0 1 N N N 13.466 17.017 37.524 -2.757 -1.766 0.191  HO1  O1C 57 
O1C H20  H20  H 0 1 N N N 9.764  26.259 33.446 3.428  -0.194 0.480  H20  O1C 58 
O1C H221 1H22 H 0 0 N N N 8.315  25.865 36.039 4.851  -0.601 -1.551 H221 O1C 59 
O1C H222 2H22 H 0 0 N N N 8.842  24.392 35.120 5.949  0.687  -0.997 H222 O1C 60 
O1C H181 1H18 H 0 0 N N N 9.793  23.424 34.141 0.623  1.494  1.271  H181 O1C 61 
O1C H182 2H18 H 0 0 N N N 11.195 22.303 34.072 1.427  0.158  0.413  H182 O1C 62 
O1C H183 3H18 H 0 0 N N N 10.493 22.959 32.554 2.283  1.025  1.711  H183 O1C 63 
O1C H211 1H21 H 0 0 N N N 8.907  28.177 34.917 5.307  2.184  0.841  H211 O1C 64 
O1C H212 2H21 H 0 0 N N N 10.703 28.222 34.938 3.825  1.880  1.779  H212 O1C 65 
O1C H213 3H21 H 0 0 N N N 9.805  27.513 36.323 5.207  0.767  1.914  H213 O1C 66 
O1C H231 1H23 H 0 0 N N N 7.725  25.301 33.104 6.343  -0.557 1.112  H231 O1C 67 
O1C H232 2H23 H 0 0 N N N 7.094  26.696 34.121 5.246  -1.844 0.558  H232 O1C 68 
O1C H241 1H24 H 0 0 N N N 6.174  24.735 35.561 6.716  -2.257 -1.396 H241 O1C 69 
O1C H242 2H24 H 0 0 N N N 6.258  23.838 33.923 7.813  -0.969 -0.842 H242 O1C 70 
O1C H25  H25  H 0 1 N N N 4.423  26.351 35.768 8.948  -1.384 1.212  H25  O1C 71 
O1C H271 1H27 H 0 0 N N N 3.770  23.416 33.884 6.434  -4.331 -0.032 H271 O1C 72 
O1C H272 2H27 H 0 0 N N N 2.636  24.756 34.265 7.331  -4.521 1.494  H272 O1C 73 
O1C H273 3H27 H 0 0 N N N 3.697  24.085 35.549 6.003  -3.341 1.384  H273 O1C 74 
O1C H261 1H26 H 0 0 N N N 3.682  25.220 32.186 9.677  -2.625 -0.687 H261 O1C 75 
O1C H262 2H26 H 0 0 N N N 5.473  25.247 32.048 9.477  -4.103 0.285  H262 O1C 76 
O1C H263 3H26 H 0 0 N N N 4.577  26.759 32.418 8.580  -3.913 -1.241 H263 O1C 77 
O1C H281 1H28 H 0 0 N N N 13.536 16.109 33.372 -5.790 -2.147 1.503  H281 O1C 78 
O1C H282 2H28 H 0 0 N N N 13.061 15.230 34.937 -7.365 -1.358 1.248  H282 O1C 79 
O1C H291 1H29 H 0 0 N N N 15.387 14.528 33.103 -7.431 -2.239 -1.069 H291 O1C 80 
O1C H292 2H29 H 0 0 N N N 13.745 13.722 33.069 -5.856 -3.028 -0.814 H292 O1C 81 
O1C H301 1H30 H 0 0 N N N 15.693 13.790 35.427 -6.828 -4.370 1.030  H301 O1C 82 
O1C H302 2H30 H 0 0 N N N 15.426 12.372 34.303 -8.402 -3.581 0.775  H302 O1C 83 
O1C H31  H31  H 0 1 N N N 14.259 12.704 36.507 -8.234 -5.600 -0.298 H31  O1C 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 
O1C C5  C10  SING N N 1  
O1C C5  C4   SING N N 2  
O1C C5  C6   DOUB N Z 3  
O1C C10 C1   SING N N 4  
O1C C10 C19  DOUB N N 5  
O1C C1  C2   SING N N 6  
O1C C1  O1   SING N N 7  
O1C C1  H1   SING N N 8  
O1C C2  C3   SING N N 9  
O1C C2  C28  SING N N 10 
O1C C2  H2   SING N N 11 
O1C C3  C4   SING N N 12 
O1C C3  O2   SING N N 13 
O1C C3  H3   SING N N 14 
O1C C4  H41  SING N N 15 
O1C C4  H42  SING N N 16 
O1C C6  C7   SING N N 17 
O1C C6  H6   SING N N 18 
O1C C7  C8   DOUB N E 19 
O1C C7  H7   SING N N 20 
O1C C8  C14  SING N N 21 
O1C C8  C9   SING N N 22 
O1C C14 C13  SING N N 23 
O1C C14 C15  SING N N 24 
O1C C14 H14  SING N N 25 
O1C C13 C12  SING N N 26 
O1C C13 C17  SING N N 27 
O1C C13 C18  SING N N 28 
O1C C12 C11  SING N N 29 
O1C C12 H121 SING N N 30 
O1C C12 H122 SING N N 31 
O1C C11 C9   SING N N 32 
O1C C11 H111 SING N N 33 
O1C C11 H112 SING N N 34 
O1C C9  H91  SING N N 35 
O1C C9  H92  SING N N 36 
O1C C15 C16  SING N N 37 
O1C C15 H151 SING N N 38 
O1C C15 H152 SING N N 39 
O1C C16 C17  SING N N 40 
O1C C16 H161 SING N N 41 
O1C C16 H162 SING N N 42 
O1C C17 C20  SING N N 43 
O1C C17 H17  SING N N 44 
O1C C19 H191 SING N N 45 
O1C C19 H192 SING N N 46 
O1C O2  HO2  SING N N 47 
O1C O1  HO1  SING N N 48 
O1C C20 C22  SING N N 49 
O1C C20 C21  SING N N 50 
O1C C20 H20  SING N N 51 
O1C C22 C23  SING N N 52 
O1C C22 H221 SING N N 53 
O1C C22 H222 SING N N 54 
O1C C18 H181 SING N N 55 
O1C C18 H182 SING N N 56 
O1C C18 H183 SING N N 57 
O1C C21 H211 SING N N 58 
O1C C21 H212 SING N N 59 
O1C C21 H213 SING N N 60 
O1C C23 C24  SING N N 61 
O1C C23 H231 SING N N 62 
O1C C23 H232 SING N N 63 
O1C C24 C25  SING N N 64 
O1C C24 H241 SING N N 65 
O1C C24 H242 SING N N 66 
O1C C25 O25  SING N N 67 
O1C C25 C27  SING N N 68 
O1C C25 C26  SING N N 69 
O1C O25 H25  SING N N 70 
O1C C27 H271 SING N N 71 
O1C C27 H272 SING N N 72 
O1C C27 H273 SING N N 73 
O1C C26 H261 SING N N 74 
O1C C26 H262 SING N N 75 
O1C C26 H263 SING N N 76 
O1C C28 C29  SING N N 77 
O1C C28 H281 SING N N 78 
O1C C28 H282 SING N N 79 
O1C C29 C30  SING N N 80 
O1C C29 H291 SING N N 81 
O1C C29 H292 SING N N 82 
O1C C30 O31  SING N N 83 
O1C C30 H301 SING N N 84 
O1C C30 H302 SING N N 85 
O1C O31 H31  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 
O1C SMILES           ACDLabs              10.04 OC1CC(\C(=C)C(O)C1CCCO)=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23 
O1C InChI            InChI                1.02b 
InChI=1/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 
O1C InChIKey         InChI                1.02b QOVWEUHJARWCDV-RQSRSJTKBG 
O1C SMILES_CANONICAL CACTVS               3.341 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](CCCO)[C@H](O)C/3=C 
O1C SMILES           CACTVS               3.341 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCCO)[CH](O)C3=C 
O1C 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=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCCO)O)C 
O1C SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)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 
O1C "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol                                                                                                     
O1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S,3S,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]-2-(3-hydroxypropyl)-4-methylidene-cyclohexane-1,3-diol 
# 
