data_0T9
# 
_chem_comp.id                                    0T9 
_chem_comp.name                                  " (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H44 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-31 
_chem_comp.pdbx_modified_date                    2013-06-07 
_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                        428.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0T9 
_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        4FES 
_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 
0T9 C2  C2  C 0 1 N N N 3.077  0.254  -20.034 6.618   -1.256 0.166  C2  0T9 1  
0T9 C4  C4  C 0 1 N N N 1.021  1.171  -18.186 4.846   0.965  0.424  C4  0T9 2  
0T9 C5  C5  C 0 1 N N R 1.383  2.043  -19.342 4.272   -0.398 0.178  C5  0T9 3  
0T9 C6  C6  C 0 1 N N N 2.951  1.782  -19.822 5.288   -1.248 -0.589 C6  0T9 4  
0T9 C8  C8  C 0 1 N N S 1.215  3.538  -19.013 2.950   -0.368 -0.570 C8  0T9 5  
0T9 C16 C16 C 0 1 N N N -1.321 5.953  -20.341 0.046   -0.609 1.076  C16 0T9 6  
0T9 C14 C14 C 0 1 N N S -0.212 6.217  -19.311 0.059   -0.509 -0.451 C14 0T9 7  
0T9 C13 C13 C 0 1 N N N 1.151  5.975  -19.933 0.828   -1.677 -1.037 C13 0T9 8  
0T9 C12 C12 C 0 1 N N N 1.411  4.475  -20.294 2.211   -1.687 -0.368 C12 0T9 9  
0T9 C7  C7  C 0 1 N N N 0.439  1.645  -20.501 4.038   -1.069 1.533  C7  0T9 10 
0T9 C1  C1  C 0 1 N N S 2.818  -0.466 -18.681 7.181   0.165  0.234  C1  0T9 11 
0T9 O1  O1  O 0 1 N N N 3.167  -1.921 -18.864 8.463   0.140  0.863  O1  0T9 12 
0T9 C3  C3  C 0 1 N N N 1.282  -0.238 -18.231 6.231   1.051  1.045  C3  0T9 13 
0T9 C11 C11 C 0 1 N N N 0.261  1.637  -17.127 4.231   2.074  0.135  C11 0T9 14 
0T9 C10 C10 C 0 1 N N N -0.173 2.968  -16.986 2.868   2.114  -0.490 C10 0T9 15 
0T9 C9  C9  C 0 1 N N S -0.152 3.786  -18.333 2.107   0.835  -0.123 C9  0T9 16 
0T9 C15 C15 C 0 1 N N S -0.200 5.311  -18.018 0.798   0.785  -0.890 C15 0T9 17 
0T9 C21 C21 C 0 1 N N N -1.536 5.837  -17.323 -0.232  1.857  -0.519 C21 0T9 18 
0T9 C18 C18 C 0 1 N N N -1.566 7.278  -17.675 -1.557  1.232  -0.958 C18 0T9 19 
0T9 O2  O2  O 0 1 N N N -2.474 8.065  -17.351 -2.571  1.823  -1.242 O2  0T9 20 
0T9 C17 C17 C 0 1 N N R -0.496 7.670  -18.546 -1.357  -0.281 -0.968 C17 0T9 21 
0T9 C19 C19 C 0 1 N N S -0.948 8.874  -19.437 -2.372  -0.955 -0.043 C19 0T9 22 
0T9 C22 C22 C 0 1 N N N 0.060  9.149  -20.560 -2.190  -2.473 -0.106 C22 0T9 23 
0T9 C20 C20 C 0 1 N N N -1.040 10.174 -18.607 -3.768  -0.598 -0.484 C20 0T9 24 
0T9 O3  O3  O 0 1 N N N -0.233 10.456 -17.748 -3.994  -0.373 -1.649 O3  0T9 25 
0T9 C23 C23 C 0 1 N N N -2.296 10.991 -18.702 -4.882  -0.520 0.528  C23 0T9 26 
0T9 C24 C24 C 0 1 N N N -2.590 11.252 -17.214 -6.186  -0.142 -0.177 C24 0T9 27 
0T9 C25 C25 C 0 1 N N S -3.121 12.603 -17.029 -7.317  -0.063 0.851  C25 0T9 28 
0T9 C27 C27 C 0 1 N N N -2.882 13.099 -15.621 -7.039  1.080  1.829  C27 0T9 29 
0T9 C26 C26 C 0 1 N N N -2.268 13.397 -17.877 -8.643  0.192  0.132  C26 0T9 30 
0T9 C28 C28 C 0 1 N N N -3.259 14.321 -18.602 -9.789  0.147  1.145  C28 0T9 31 
0T9 H1  H1  H 0 1 N N N 2.336  -0.078 -20.776 6.459   -1.631 1.177  H1  0T9 32 
0T9 H2  H2  H 0 1 N N N 4.089  0.013  -20.392 7.326   -1.902 -0.352 H2  0T9 33 
0T9 H3  H3  H 0 1 N N N 3.651  2.120  -19.044 5.437   -0.826 -1.584 H3  0T9 34 
0T9 H4  H4  H 0 1 N N N 3.159  2.318  -20.760 4.915   -2.268 -0.679 H4  0T9 35 
0T9 H5  H5  H 0 1 N N N 1.999  3.811  -18.292 3.161   -0.262 -1.634 H5  0T9 36 
0T9 H6  H6  H 0 1 N N N -2.303 6.132  -19.878 -0.493  -1.507 1.376  H6  0T9 37 
0T9 H7  H7  H 0 1 N N N -1.192 6.629  -21.199 1.071   -0.660 1.445  H7  0T9 38 
0T9 H8  H8  H 0 1 N N N -1.262 4.909  -20.684 -0.447  0.269  1.493  H8  0T9 39 
0T9 H9  H9  H 0 1 N N N 1.923  6.301  -19.220 0.306   -2.610 -0.825 H9  0T9 40 
0T9 H10 H10 H 0 1 N N N 1.226  6.573  -20.853 0.936   -1.548 -2.114 H10 0T9 41 
0T9 H11 H11 H 0 1 N N N 0.704  4.166  -21.078 2.806   -2.495 -0.794 H11 0T9 42 
0T9 H12 H12 H 0 1 N N N 2.441  4.367  -20.665 2.088   -1.865 0.700  H12 0T9 43 
0T9 H13 H13 H 0 1 N N N -0.605 1.812  -20.198 3.672   -2.084 1.378  H13 0T9 44 
0T9 H14 H14 H 0 1 N N N 0.667  2.257  -21.386 4.976   -1.102 2.089  H14 0T9 45 
0T9 H15 H15 H 0 1 N N N 0.584  0.582  -20.744 3.301   -0.500 2.099  H15 0T9 46 
0T9 H16 H16 H 0 1 N N N 3.470  -0.025 -17.912 7.279   0.566  -0.775 H16 0T9 47 
0T9 H17 H17 H 0 1 N N N 3.018  -2.388 -18.050 8.880   1.009  0.941  H17 0T9 48 
0T9 H18 H18 H 0 1 N N N 0.609  -0.716 -18.957 6.580   2.083  1.020  H18 0T9 49 
0T9 H19 H19 H 0 1 N N N 1.119  -0.677 -17.236 6.193   0.701  2.076  H19 0T9 50 
0T9 H20 H20 H 0 1 N N N -0.017 0.932  -16.358 4.724   3.010  0.356  H20 0T9 51 
0T9 H21 H21 H 0 1 N N N 0.484  3.473  -16.263 2.322   2.981  -0.119 H21 0T9 52 
0T9 H22 H22 H 0 1 N N N -1.203 2.959  -16.601 2.966   2.182  -1.574 H22 0T9 53 
0T9 H23 H23 H 0 1 N N N -0.985 3.488  -18.987 1.918   0.786  0.949  H23 0T9 54 
0T9 H24 H24 H 0 1 N N N 0.662  5.584  -17.392 0.981   0.774  -1.964 H24 0T9 55 
0T9 H25 H25 H 0 1 N N N -2.418 5.316  -17.723 -0.229  2.038  0.556  H25 0T9 56 
0T9 H26 H26 H 0 1 N N N -1.492 5.700  -16.233 -0.040  2.781  -1.065 H26 0T9 57 
0T9 H27 H27 H 0 1 N N N 0.405  7.947  -17.979 -1.455  -0.667 -1.982 H27 0T9 58 
0T9 H28 H28 H 0 1 N N N -1.932 8.650  -19.874 -2.216  -0.613 0.980  H28 0T9 59 
0T9 H29 H29 H 0 1 N N N 0.166  8.251  -21.187 -2.308  -2.810 -1.136 H29 0T9 60 
0T9 H30 H30 H 0 1 N N N -0.298 9.986  -21.177 -1.194  -2.734 0.250  H30 0T9 61 
0T9 H31 H31 H 0 1 N N N 1.035  9.407  -20.122 -2.939  -2.955 0.522  H31 0T9 62 
0T9 H32 H32 H 0 1 N N N -2.127 11.929 -19.251 -4.999  -1.489 1.014  H32 0T9 63 
0T9 H33 H33 H 0 1 N N N -3.110 10.427 -19.182 -4.641  0.235  1.276  H33 0T9 64 
0T9 H34 H34 H 0 1 N N N -3.329 10.520 -16.857 -6.069  0.827  -0.663 H34 0T9 65 
0T9 H35 H35 H 0 1 N N N -1.660 11.146 -16.637 -6.427  -0.897 -0.925 H35 0T9 66 
0T9 H36 H36 H 0 1 N N N -4.182 12.676 -17.308 -7.376  -1.003 1.399  H36 0T9 67 
0T9 H37 H37 H 0 1 N N N -3.509 12.529 -14.919 -6.094  0.899  2.341  H37 0T9 68 
0T9 H38 H38 H 0 1 N N N -1.822 12.963 -15.359 -6.980  2.021  1.281  H38 0T9 69 
0T9 H39 H39 H 0 1 N N N -3.141 14.166 -15.559 -7.844  1.136  2.561  H39 0T9 70 
0T9 H40 H40 H 0 1 N N N -1.723 12.764 -18.592 -8.616  1.173  -0.343 H40 0T9 71 
0T9 H41 H41 H 0 1 N N N -1.550 13.979 -17.281 -8.798  -0.575 -0.627 H41 0T9 72 
0T9 H42 H42 H 0 1 N N N -2.710 14.983 -19.288 -10.734 0.329  0.632  H42 0T9 73 
0T9 H43 H43 H 0 1 N N N -3.975 13.713 -19.175 -9.816  -0.834 1.619  H43 0T9 74 
0T9 H44 H44 H 0 1 N N N -3.802 14.928 -17.863 -9.634  0.914  1.903  H44 0T9 75 
# 
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 
0T9 C22 C19 SING N N 1  
0T9 C7  C5  SING N N 2  
0T9 C16 C14 SING N N 3  
0T9 C12 C13 SING N N 4  
0T9 C12 C8  SING N N 5  
0T9 C2  C6  SING N N 6  
0T9 C2  C1  SING N N 7  
0T9 C13 C14 SING N N 8  
0T9 C6  C5  SING N N 9  
0T9 C19 C20 SING N N 10 
0T9 C19 C17 SING N N 11 
0T9 C5  C8  SING N N 12 
0T9 C5  C4  SING N N 13 
0T9 C14 C17 SING N N 14 
0T9 C14 C15 SING N N 15 
0T9 C8  C9  SING N N 16 
0T9 O1  C1  SING N N 17 
0T9 C23 C20 SING N N 18 
0T9 C23 C24 SING N N 19 
0T9 C1  C3  SING N N 20 
0T9 C20 O3  DOUB N N 21 
0T9 C28 C26 SING N N 22 
0T9 C17 C18 SING N N 23 
0T9 C9  C15 SING N N 24 
0T9 C9  C10 SING N N 25 
0T9 C3  C4  SING N N 26 
0T9 C4  C11 DOUB N N 27 
0T9 C15 C21 SING N N 28 
0T9 C26 C25 SING N N 29 
0T9 C18 O2  DOUB N N 30 
0T9 C18 C21 SING N N 31 
0T9 C24 C25 SING N N 32 
0T9 C11 C10 SING N N 33 
0T9 C25 C27 SING N N 34 
0T9 C2  H1  SING N N 35 
0T9 C2  H2  SING N N 36 
0T9 C6  H3  SING N N 37 
0T9 C6  H4  SING N N 38 
0T9 C8  H5  SING N N 39 
0T9 C16 H6  SING N N 40 
0T9 C16 H7  SING N N 41 
0T9 C16 H8  SING N N 42 
0T9 C13 H9  SING N N 43 
0T9 C13 H10 SING N N 44 
0T9 C12 H11 SING N N 45 
0T9 C12 H12 SING N N 46 
0T9 C7  H13 SING N N 47 
0T9 C7  H14 SING N N 48 
0T9 C7  H15 SING N N 49 
0T9 C1  H16 SING N N 50 
0T9 O1  H17 SING N N 51 
0T9 C3  H18 SING N N 52 
0T9 C3  H19 SING N N 53 
0T9 C11 H20 SING N N 54 
0T9 C10 H21 SING N N 55 
0T9 C10 H22 SING N N 56 
0T9 C9  H23 SING N N 57 
0T9 C15 H24 SING N N 58 
0T9 C21 H25 SING N N 59 
0T9 C21 H26 SING N N 60 
0T9 C17 H27 SING N N 61 
0T9 C19 H28 SING N N 62 
0T9 C22 H29 SING N N 63 
0T9 C22 H30 SING N N 64 
0T9 C22 H31 SING N N 65 
0T9 C23 H32 SING N N 66 
0T9 C23 H33 SING N N 67 
0T9 C24 H34 SING N N 68 
0T9 C24 H35 SING N N 69 
0T9 C25 H36 SING N N 70 
0T9 C27 H37 SING N N 71 
0T9 C27 H38 SING N N 72 
0T9 C27 H39 SING N N 73 
0T9 C26 H40 SING N N 74 
0T9 C26 H41 SING N N 75 
0T9 C28 H42 SING N N 76 
0T9 C28 H43 SING N N 77 
0T9 C28 H44 SING N N 78 
# 
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 
0T9 SMILES           ACDLabs              12.01 "O=C(CCC(C)CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C"                                                                                                                                             
0T9 InChI            InChI                1.03  "InChI=1S/C28H44O3/c1-6-17(2)7-10-24(30)18(3)26-25(31)16-23-21-9-8-19-15-20(29)11-13-27(19,4)22(21)12-14-28(23,26)5/h8,17-18,20-23,26,29H,6-7,9-16H2,1-5H3/t17-,18+,20-,21+,22-,23-,26-,27-,28-/m0/s1" 
0T9 InChIKey         InChI                1.03  MDKJBHAILRWWEV-QIIHXXPTSA-N                                                                                                                                                                            
0T9 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"                                                                                                          
0T9 SMILES           CACTVS               3.370 "CC[CH](C)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C"                                                                                                                      
0T9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C"                                                                                                      
0T9 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)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 
0T9 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one (non-preferred name)" 
0T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxidanylidene-octan-2-yl]-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one"                        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0T9 "Create component" 2012-05-31 RCSB 
0T9 "Initial release"  2013-06-12 RCSB 
# 
