data_0CO
# 
_chem_comp.id                                    0CO 
_chem_comp.name                                  (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H44 O4" 
_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                        444.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0CO 
_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        3CS6 
_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 
0CO C5   C5   C 0 1 N N N 14.611 19.132 33.643 -4.707 0.089  0.252  C5   0CO 1  
0CO C4   C4   C 0 1 N N N 15.409 18.085 32.841 -6.072 0.127  -0.405 C4   0CO 2  
0CO C3   C3   C 0 1 N N R 16.015 16.964 33.772 -6.258 1.503  -1.053 C3   0CO 3  
0CO C2   C2   C 0 1 N N N 14.952 16.355 34.750 -6.108 2.598  0.004  C2   0CO 4  
0CO C1   C1   C 0 1 N N S 14.203 17.461 35.569 -4.667 2.624  0.523  C1   0CO 5  
0CO C10  C10  C 0 1 N N N 13.629 18.566 34.667 -4.335 1.255  1.082  C10  0CO 6  
0CO C6   C6   C 0 1 N N N 14.849 20.453 33.386 -3.874 -0.960 0.093  C6   0CO 7  
0CO C7   C7   C 0 1 N N N 14.229 21.626 34.013 -2.562 -0.959 0.745  C7   0CO 8  
0CO C8   C8   C 0 1 N N N 13.974 22.792 33.426 -1.739 -1.995 0.587  C8   0CO 9  
0CO C14  C14  C 0 1 N N S 13.303 23.967 34.150 -0.385 -2.051 1.230  C14  0CO 10 
0CO C13  C13  C 0 1 N N S 11.879 24.274 33.507 0.625  -2.217 0.059  C13  0CO 11 
0CO C12  C12  C 0 1 N N N 12.167 24.605 31.962 0.387  -3.573 -0.562 C12  0CO 12 
0CO C11  C11  C 0 1 N N N 13.003 23.537 31.173 -0.990 -3.535 -1.247 C11  0CO 13 
0CO C9   C9   C 0 1 N N N 14.301 23.110 31.940 -2.109 -3.210 -0.253 C9   0CO 14 
0CO C15  C15  C 0 1 N N N 12.949 23.864 35.699 0.121  -0.761 1.880  C15  0CO 15 
0CO C16  C16  C 0 1 N N N 11.756 24.867 35.879 1.664  -0.951 1.865  C16  0CO 16 
0CO C17  C17  C 0 1 N N S 11.484 25.457 34.465 1.969  -1.950 0.719  C17  0CO 17 
0CO C19  C19  C 0 1 N N N 12.308 18.988 34.782 -3.738 1.108  2.264  C19  0CO 18 
0CO O3   O3   O 0 1 N N N 17.090 17.542 34.553 -7.560 1.581  -1.636 O3   0CO 19 
0CO O1   O1   O 0 1 N N N 13.138 16.863 36.306 -3.775 2.935  -0.549 O1   0CO 20 
0CO C20  C20  C 0 1 N N S 10.009 26.069 34.322 2.940  -1.326 -0.286 C20  0CO 21 
0CO C22  C22  C 0 1 N N N 8.839  25.267 34.939 4.312  -1.105 0.380  C22  0CO 22 
0CO C23  C23  C 0 1 N N R 7.735  25.208 33.865 4.557  0.418  0.245  C23  0CO 23 
0CO C28  C28  C 0 1 N N N 8.365  25.963 32.679 3.609  0.798  -0.921 C28  0CO 24 
0CO O21  O21  O 0 1 N N N 9.712  26.217 32.921 2.453  -0.039 -0.701 O21  0CO 25 
0CO C24  C24  C 0 1 N N N 6.507  25.897 34.462 6.015  0.706  -0.121 C24  0CO 26 
0CO C25  C25  C 0 1 N N N 5.111  25.589 33.869 6.251  2.217  -0.124 C25  0CO 27 
0CO C26  C26  C 0 1 N N N 4.914  25.981 32.393 7.709  2.505  -0.490 C26  0CO 28 
0CO O25  O25  O 0 1 N N N 4.192  26.340 34.676 5.389  2.832  -1.083 O25  0CO 29 
0CO C27  C27  C 0 1 N N N 4.720  24.123 34.059 5.954  2.782  1.266  C27  0CO 30 
0CO C18  C18  C 0 1 N N N 10.883 23.016 33.544 0.365  -1.130 -0.987 C18  0CO 31 
0CO C21  C21  C 0 1 N N N 9.980  27.483 34.989 3.093  -2.244 -1.500 C21  0CO 32 
0CO H4   H4   H 0 1 N N N 14.734 17.611 32.113 -6.134 -0.649 -1.168 H4   0CO 33 
0CO H4A  H4A  H 0 1 N N N 16.242 18.601 32.341 -6.846 -0.033 0.346  H4A  0CO 34 
0CO H3   H3   H 0 1 N N N 16.376 16.151 33.125 -5.505 1.643  -1.829 H3   0CO 35 
0CO H2   H2   H 0 1 N N N 14.212 15.794 34.160 -6.352 3.564  -0.438 H2   0CO 36 
0CO H2A  H2A  H 0 1 N N N 15.479 15.703 35.462 -6.788 2.397  0.832  H2A  0CO 37 
0CO H1   H1   H 0 1 N N N 14.936 17.925 36.246 -4.573 3.374  1.309  H1   0CO 38 
0CO H6   H6   H 0 1 N N N 15.587 20.660 32.625 -4.174 -1.800 -0.516 H6   0CO 39 
0CO H7   H7   H 0 1 N N N 13.953 21.533 35.053 -2.262 -0.119 1.353  H7   0CO 40 
0CO H14  H14  H 0 1 N N N 14.101 24.716 34.036 -0.321 -2.891 1.921  H14  0CO 41 
0CO H12  H12  H 0 1 N N N 11.193 24.696 31.459 1.161  -3.784 -1.299 H12  0CO 42 
0CO H12A H12A H 0 0 N N N 12.774 25.522 31.960 0.393  -4.340 0.213  H12A 0CO 43 
0CO H11  H11  H 0 1 N N N 12.377 22.645 31.022 -0.975 -2.777 -2.030 H11  0CO 44 
0CO H11A H11A H 0 0 N N N 13.309 23.987 30.217 -1.189 -4.507 -1.698 H11A 0CO 45 
0CO H9   H9   H 0 1 N N N 15.031 23.932 31.899 -2.269 -4.065 0.404  H9   0CO 46 
0CO H9A  H9A  H 0 1 N N N 14.716 22.209 31.465 -3.028 -3.001 -0.800 H9A  0CO 47 
0CO H15  H15  H 0 1 N N N 12.658 22.840 35.977 -0.167 0.108  1.288  H15  0CO 48 
0CO H15A H15A H 0 0 N N N 13.806 24.106 36.345 -0.248 -0.673 2.902  H15A 0CO 49 
0CO H16  H16  H 0 1 N N N 10.865 24.348 36.262 2.157  0.002  1.672  H16  0CO 50 
0CO H16A H16A H 0 0 N N N 11.998 25.656 36.606 2.000  -1.361 2.818  H16A 0CO 51 
0CO H17  H17  H 0 1 N N N 12.073 26.351 34.214 2.382  -2.875 1.122  H17  0CO 52 
0CO H19  H19  H 0 1 N N N 12.190 19.753 34.029 -3.513 0.120  2.638  H19  0CO 53 
0CO H19A H19A H 0 0 N N N 11.562 18.628 35.475 -3.477 1.978  2.849  H19A 0CO 54 
0CO HO3  HO3  H 0 1 N N N 17.852 17.668 33.999 -7.725 0.919  -2.321 HO3  0CO 55 
0CO HO1  HO1  H 0 1 N N N 13.411 16.730 37.206 -2.844 2.968  -0.289 HO1  0CO 56 
0CO H22  H22  H 0 1 N N N 9.168  24.253 35.209 4.277  -1.394 1.430  H22  0CO 57 
0CO H22A H22A H 0 0 N N N 8.472  25.745 35.859 5.086  -1.664 -0.146 H22A 0CO 58 
0CO H23  H23  H 0 1 N N N 7.406  24.209 33.541 4.278  0.940  1.160  H23  0CO 59 
0CO H28  H28  H 0 1 N N N 8.272  25.349 31.771 3.336  1.852  -0.866 H28  0CO 60 
0CO H28A H28A H 0 0 N N N 7.840  26.921 32.548 4.071  0.570  -1.881 H28A 0CO 61 
0CO H24  H24  H 0 1 N N N 6.468  25.599 35.520 6.673  0.236  0.610  H24  0CO 62 
0CO H24A H24A H 0 0 N N N 6.663  26.964 34.243 6.227  0.303  -1.112 H24A 0CO 63 
0CO H26  H26  H 0 1 N N N 4.867  27.077 32.307 7.921  2.102  -1.480 H26  0CO 64 
0CO H26A H26A H 0 0 N N N 5.758  25.603 31.798 7.877  3.582  -0.492 H26A 0CO 65 
0CO H26B H26B H 0 0 N N N 3.976  25.544 32.020 8.367  2.035  0.242  H26B 0CO 66 
0CO HO25 HO25 H 0 0 N N N 4.580  26.506 35.527 5.523  2.521  -1.989 HO25 0CO 67 
0CO H27  H27  H 0 1 N N N 4.626  23.638 33.076 6.611  2.313  1.998  H27  0CO 68 
0CO H27A H27A H 0 0 N N N 5.495  23.611 34.648 6.122  3.859  1.264  H27A 0CO 69 
0CO H27B H27B H 0 0 N N N 3.758  24.066 34.589 4.915  2.578  1.527  H27B 0CO 70 
0CO H18  H18  H 0 1 N N N 10.655 22.698 32.516 0.479  -0.148 -0.527 H18  0CO 71 
0CO H18A H18A H 0 0 N N N 11.360 22.187 34.087 1.080  -1.234 -1.804 H18A 0CO 72 
0CO H18B H18B H 0 0 N N N 9.951  23.301 34.054 -0.648 -1.234 -1.375 H18B 0CO 73 
0CO H21  H21  H 0 1 N N N 9.973  27.373 36.083 2.109  -2.470 -1.912 H21  0CO 74 
0CO H21A H21A H 0 0 N N N 10.871 28.051 34.683 3.698  -1.746 -2.258 H21A 0CO 75 
0CO H21B H21B H 0 0 N N N 9.075  28.020 34.669 3.581  -3.170 -1.196 H21B 0CO 76 
# 
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 
0CO C5  C4   SING N N 1  
0CO C5  C10  SING N N 2  
0CO C5  C6   DOUB N Z 3  
0CO C4  C3   SING N N 4  
0CO C3  C2   SING N N 5  
0CO C3  O3   SING N N 6  
0CO C2  C1   SING N N 7  
0CO C1  C10  SING N N 8  
0CO C1  O1   SING N N 9  
0CO C10 C19  DOUB N N 10 
0CO C6  C7   SING N N 11 
0CO C7  C8   DOUB N N 12 
0CO C8  C14  SING N N 13 
0CO C8  C9   SING N N 14 
0CO C14 C13  SING N N 15 
0CO C14 C15  SING N N 16 
0CO C13 C12  SING N N 17 
0CO C13 C17  SING N N 18 
0CO C13 C18  SING N E 19 
0CO C12 C11  SING N N 20 
0CO C11 C9   SING N N 21 
0CO C15 C16  SING N N 22 
0CO C16 C17  SING N N 23 
0CO C17 C20  SING N N 24 
0CO C20 C22  SING N N 25 
0CO C20 O21  SING N N 26 
0CO C20 C21  SING N N 27 
0CO C22 C23  SING N N 28 
0CO C23 C28  SING N N 29 
0CO C23 C24  SING N N 30 
0CO C28 O21  SING N N 31 
0CO C24 C25  SING N N 32 
0CO C25 C26  SING N N 33 
0CO C25 O25  SING N N 34 
0CO C25 C27  SING N N 35 
0CO C4  H4   SING N N 36 
0CO C4  H4A  SING N N 37 
0CO C3  H3   SING N N 38 
0CO C2  H2   SING N N 39 
0CO C2  H2A  SING N N 40 
0CO C1  H1   SING N N 41 
0CO C6  H6   SING N N 42 
0CO C7  H7   SING N N 43 
0CO C14 H14  SING N N 44 
0CO C12 H12  SING N N 45 
0CO C12 H12A SING N N 46 
0CO C11 H11  SING N N 47 
0CO C11 H11A SING N N 48 
0CO C9  H9   SING N N 49 
0CO C9  H9A  SING N N 50 
0CO C15 H15  SING N N 51 
0CO C15 H15A SING N N 52 
0CO C16 H16  SING N N 53 
0CO C16 H16A SING N N 54 
0CO C17 H17  SING N N 55 
0CO C19 H19  SING N N 56 
0CO C19 H19A SING N N 57 
0CO O3  HO3  SING N N 58 
0CO O1  HO1  SING N N 59 
0CO C22 H22  SING N N 60 
0CO C22 H22A SING N N 61 
0CO C23 H23  SING N N 62 
0CO C28 H28  SING N N 63 
0CO C28 H28A SING N N 64 
0CO C24 H24  SING N N 65 
0CO C24 H24A SING N N 66 
0CO C26 H26  SING N N 67 
0CO C26 H26A SING N N 68 
0CO C26 H26B SING N N 69 
0CO O25 HO25 SING N N 70 
0CO C27 H27  SING N N 71 
0CO C27 H27A SING N N 72 
0CO C27 H27B SING N N 73 
0CO C18 H18  SING N N 74 
0CO C18 H18A SING N N 75 
0CO C18 H18B SING N N 76 
0CO C21 H21  SING N N 77 
0CO C21 H21A SING N N 78 
0CO C21 H21B SING N N 79 
# 
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 
0CO SMILES           ACDLabs              10.04 OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C                                                                                                                                                
0CO InChI            InChI                1.02b InChI=1/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1 
0CO InChIKey         InChI                1.02b QFEREDUWILIRPI-FOPXFMLJBW                                                                                                                                                                                     
0CO SMILES_CANONICAL CACTVS               3.341 CC(C)(O)C[C@H]1CO[C@@](C)(C1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C                                                                                                                      
0CO SMILES           CACTVS               3.341 CC(C)(O)C[CH]1CO[C](C)(C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C                                                                                                                                  
0CO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C                                                                                                                  
0CO SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(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 
0CO "SYSTEMATIC NAME" ACDLabs              10.04 (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol                                                                                     
0CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methyl-propyl)-2-methyl-oxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol 
# 
