data_AE2
# 
_chem_comp.id                                    AE2 
_chem_comp.name                                  AETIOCHOLANOLONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H30 O2" 
_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                    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                        290.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AE2 
_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        1DBJ 
_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 
AE2 C1   C1   C 0 1 N N N -19.325 42.449 -11.162 1.273  -1.138 2.538  C1   AE2 1  
AE2 C2   C2   C 0 1 N N N -20.069 41.103 -11.141 1.625  0.281  2.984  C2   AE2 2  
AE2 C3   C3   C 0 1 N N R -20.246 40.598 -12.567 0.452  0.876  3.765  C3   AE2 3  
AE2 O3   O3   O 0 1 N N N -21.001 39.392 -12.572 0.781  2.203  4.182  O3   AE2 4  
AE2 C4   C4   C 0 1 N N N -20.999 41.651 -13.448 -0.788 0.916  2.871  C4   AE2 5  
AE2 C5   C5   C 0 1 N N R -20.143 42.943 -13.486 -1.140 -0.504 2.425  C5   AE2 6  
AE2 C6   C6   C 0 1 N N N -20.843 43.947 -14.422 -2.382 -0.465 1.532  C6   AE2 7  
AE2 C7   C7   C 0 1 N N N -22.142 44.500 -13.843 -2.098 0.392  0.298  C7   AE2 8  
AE2 C8   C8   C 0 1 N N R -22.056 44.955 -12.405 -0.930 -0.209 -0.482 C8   AE2 9  
AE2 C9   C9   C 0 1 N N S -21.407 43.882 -11.508 0.315  -0.234 0.414  C9   AE2 10 
AE2 C10  C10  C 0 1 N N S -19.992 43.524 -12.044 0.032  -1.099 1.643  C10  AE2 11 
AE2 C11  C11  C 0 1 N N N -21.363 44.332 -10.084 1.528  -0.787 -0.325 C11  AE2 12 
AE2 C12  C12  C 0 1 N N N -22.752 44.720 -9.579  1.790  -0.013 -1.628 C12  AE2 13 
AE2 C13  C13  C 0 1 N N S -23.397 45.746 -10.463 0.531  -0.101 -2.466 C13  AE2 14 
AE2 C14  C14  C 0 1 N N S -23.444 45.246 -11.893 -0.616 0.639  -1.701 C14  AE2 15 
AE2 C15  C15  C 0 1 N N N -24.516 46.088 -12.573 -1.697 0.711  -2.787 C15  AE2 16 
AE2 C16  C16  C 0 1 N N N -25.582 46.165 -11.485 -0.874 1.056  -4.058 C16  AE2 17 
AE2 C17  C17  C 0 1 N N N -24.841 45.942 -10.170 0.550  0.592  -3.796 C17  AE2 18 
AE2 O17  O17  O 0 1 N N N -25.330 45.955 -9.041  1.507  0.742  -4.516 O17  AE2 19 
AE2 C18  C18  C 0 1 N N N -22.723 47.109 -10.241 0.144  -1.569 -2.659 C18  AE2 20 
AE2 C19  C19  C 0 1 N N N -18.987 44.645 -11.990 -0.320 -2.519 1.197  C19  AE2 21 
AE2 H11  1H1  H 0 1 N N N -19.178 42.830 -10.124 1.070  -1.755 3.413  H11  AE2 22 
AE2 H12  2H1  H 0 1 N N N -18.261 42.302 -11.461 2.108  -1.562 1.981  H12  AE2 23 
AE2 H21  1H2  H 0 1 N N N -19.564 40.353 -10.488 2.509  0.253  3.621  H21  AE2 24 
AE2 H22  2H2  H 0 1 N N N -21.038 41.165 -10.592 1.828  0.897  2.108  H22  AE2 25 
AE2 H3   H3   H 0 1 N N N -19.228 40.420 -12.987 0.249  0.260  4.641  H3   AE2 26 
AE2 HO3  HO3  H 0 1 N N N -21.111 39.077 -13.461 1.566  2.133  4.742  HO3  AE2 27 
AE2 H41  1H4  H 0 1 N N N -21.244 41.266 -14.465 -1.624 1.340  3.427  H41  AE2 28 
AE2 H42  2H4  H 0 1 N N N -22.043 41.835 -13.102 -0.585 1.531  1.995  H42  AE2 29 
AE2 H5   H5   H 0 1 N N N -19.118 42.728 -13.869 -1.342 -1.120 3.301  H5   AE2 30 
AE2 H61  1H6  H 0 1 N N N -20.151 44.773 -14.706 -2.636 -1.478 1.220  H61  AE2 31 
AE2 H62  2H6  H 0 1 N N N -21.015 43.498 -15.428 -3.216 -0.037 2.088  H62  AE2 32 
AE2 H71  1H7  H 0 1 N N N -22.529 45.324 -14.485 -2.984 0.419  -0.336 H71  AE2 33 
AE2 H72  2H7  H 0 1 N N N -22.964 43.756 -13.963 -1.844 1.405  0.610  H72  AE2 34 
AE2 H8   H8   H 0 1 N N N -21.421 45.871 -12.370 -1.179 -1.223 -0.794 H8   AE2 35 
AE2 H9   H9   H 0 1 N N N -22.031 42.958 -11.540 0.534  0.782  0.741  H9   AE2 36 
AE2 H111 1H11 H 0 0 N N N -20.888 43.565 -9.427  2.405  -0.709 0.318  H111 AE2 37 
AE2 H112 2H11 H 0 0 N N N -20.629 45.159 -9.939  1.353  -1.836 -0.562 H112 AE2 38 
AE2 H121 1H12 H 0 0 N N N -23.403 43.824 -9.453  2.012  1.029  -1.401 H121 AE2 39 
AE2 H122 2H12 H 0 0 N N N -22.718 45.061 -8.517  2.626  -0.463 -2.164 H122 AE2 40 
AE2 H14  H14  H 0 1 N N N -23.812 44.220 -12.127 -0.300 1.640  -1.407 H14  AE2 41 
AE2 H151 1H15 H 0 0 N N N -24.168 47.071 -12.967 -2.199 -0.249 -2.899 H151 AE2 42 
AE2 H152 2H15 H 0 0 N N N -24.869 45.702 -13.557 -2.416 1.500  -2.565 H152 AE2 43 
AE2 H161 1H16 H 0 0 N N N -26.179 47.106 -11.508 -1.286 0.534  -4.922 H161 AE2 44 
AE2 H162 2H16 H 0 0 N N N -26.434 45.464 -11.643 -0.887 2.132  -4.231 H162 AE2 45 
AE2 H181 1H18 H 0 0 N N N -23.202 47.871 -10.898 0.054  -2.052 -1.686 H181 AE2 46 
AE2 H182 2H18 H 0 0 N N N -22.729 47.412 -9.168  -0.809 -1.627 -3.183 H182 AE2 47 
AE2 H183 3H18 H 0 0 N N N -21.618 47.061 -10.386 0.912  -2.074 -3.245 H183 AE2 48 
AE2 H191 1H19 H 0 0 N N N -19.469 45.422 -12.627 -0.522 -3.136 2.073  H191 AE2 49 
AE2 H192 2H19 H 0 0 N N N -18.711 44.981 -10.963 -1.203 -2.491 0.560  H192 AE2 50 
AE2 H193 3H19 H 0 0 N N N -17.950 44.364 -12.291 0.515  -2.943 0.640  H193 AE2 51 
# 
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 
AE2 C1  C2   SING N N 1  
AE2 C1  C10  SING N N 2  
AE2 C1  H11  SING N N 3  
AE2 C1  H12  SING N N 4  
AE2 C2  C3   SING N N 5  
AE2 C2  H21  SING N N 6  
AE2 C2  H22  SING N N 7  
AE2 C3  O3   SING N N 8  
AE2 C3  C4   SING N N 9  
AE2 C3  H3   SING N N 10 
AE2 O3  HO3  SING N N 11 
AE2 C4  C5   SING N N 12 
AE2 C4  H41  SING N N 13 
AE2 C4  H42  SING N N 14 
AE2 C5  C6   SING N N 15 
AE2 C5  C10  SING N N 16 
AE2 C5  H5   SING N N 17 
AE2 C6  C7   SING N N 18 
AE2 C6  H61  SING N N 19 
AE2 C6  H62  SING N N 20 
AE2 C7  C8   SING N N 21 
AE2 C7  H71  SING N N 22 
AE2 C7  H72  SING N N 23 
AE2 C8  C9   SING N N 24 
AE2 C8  C14  SING N N 25 
AE2 C8  H8   SING N N 26 
AE2 C9  C10  SING N N 27 
AE2 C9  C11  SING N N 28 
AE2 C9  H9   SING N N 29 
AE2 C10 C19  SING N N 30 
AE2 C11 C12  SING N N 31 
AE2 C11 H111 SING N N 32 
AE2 C11 H112 SING N N 33 
AE2 C12 C13  SING N N 34 
AE2 C12 H121 SING N N 35 
AE2 C12 H122 SING N N 36 
AE2 C13 C14  SING N N 37 
AE2 C13 C17  SING N N 38 
AE2 C13 C18  SING N N 39 
AE2 C14 C15  SING N N 40 
AE2 C14 H14  SING N N 41 
AE2 C15 C16  SING N N 42 
AE2 C15 H151 SING N N 43 
AE2 C15 H152 SING N N 44 
AE2 C16 C17  SING N N 45 
AE2 C16 H161 SING N N 46 
AE2 C16 H162 SING N N 47 
AE2 C17 O17  DOUB N N 48 
AE2 C18 H181 SING N N 49 
AE2 C18 H182 SING N N 50 
AE2 C18 H183 SING N N 51 
AE2 C19 H191 SING N N 52 
AE2 C19 H192 SING N N 53 
AE2 C19 H193 SING N N 54 
# 
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 
AE2 SMILES           ACDLabs              10.04 O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C                                                                                                           
AE2 InChI            InChI                1.02b InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 
AE2 InChIKey         InChI                1.02b QGXBDMJGAMFCBF-BNSUEQOYBB                                                                                                                      
AE2 SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O                                                                               
AE2 SMILES           CACTVS               3.341 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O                                                                                          
AE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O                                                                                 
AE2 SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)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 
AE2 "SYSTEMATIC NAME" ACDLabs              10.04 (3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one                                                                                   
AE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 
# 
