data_AON
# 
_chem_comp.id                                    AON 
_chem_comp.name                                  5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H32 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-24 
_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                        292.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AON 
_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        1LHN 
_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 
AON C1   C1   C 0 1 N N N 23.731 9.938  30.973 1.524  -0.453 -2.304 C1   AON 1  
AON C10  C10  C 0 1 N N S 23.097 10.658 32.206 0.289  0.068  -1.535 C10  AON 2  
AON C11  C11  C 0 1 N N N 21.116 8.929  32.303 1.696  0.079  0.533  C11  AON 3  
AON C12  C12  C 0 1 N N N 19.561 8.748  32.323 1.786  -0.300 2.021  C12  AON 4  
AON C13  C13  C 0 1 N N S 18.929 9.489  33.522 0.583  0.305  2.716  C13  AON 5  
AON C14  C14  C 0 1 N N S 19.315 11.007 33.418 -0.683 -0.372 2.128  C14  AON 6  
AON C15  C15  C 0 1 N N N 18.430 11.696 34.486 -1.771 0.077  3.109  C15  AON 7  
AON C16  C16  C 0 1 N N N 17.137 10.799 34.506 -1.071 -0.060 4.489  C16  AON 8  
AON C17  C17  C 0 1 N N R 17.401 9.657  33.500 0.457  0.044  4.213  C17  AON 9  
AON C18  C18  C 0 1 N N N 19.353 8.790  34.850 0.535  1.811  2.448  C18  AON 10 
AON C19  C19  C 0 1 N N N 23.737 10.035 33.512 0.272  1.598  -1.575 C19  AON 11 
AON C2   C2   C 0 1 N N N 25.267 10.206 30.844 1.448  0.014  -3.759 C2   AON 12 
AON C3   C3   C 0 1 N N S 25.512 11.742 30.782 0.166  -0.520 -4.400 C3   AON 13 
AON C4   C4   C 0 1 N N N 24.929 12.482 32.005 -1.046 0.007  -3.631 C4   AON 14 
AON C5   C5   C 0 1 N N S 23.402 12.219 32.100 -0.970 -0.461 -2.177 C5   AON 15 
AON C6   C6   C 0 1 N N N 22.777 12.963 33.313 -2.184 0.063  -1.407 C6   AON 16 
AON C7   C7   C 0 1 N N N 21.245 12.727 33.360 -2.108 -0.405 0.047  C7   AON 17 
AON C8   C8   C 0 1 N N R 20.859 11.225 33.439 -0.828 0.133  0.689  C8   AON 18 
AON C9   C9   C 0 1 N N S 21.525 10.436 32.236 0.387  -0.400 -0.083 C9   AON 19 
AON O3   O3   O 0 1 N N N 26.930 11.990 30.661 0.095  -0.084 -5.759 O3   AON 20 
AON O17  O17  O 0 1 N N N 16.839 10.050 32.184 1.106  -1.185 4.544  O17  AON 21 
AON HC11 1HC1 H 0 0 N N N 23.197 10.209 30.033 1.530  -1.543 -2.273 HC11 AON 22 
AON HC12 2HC1 H 0 0 N N N 23.516 8.844  30.993 2.438  -0.072 -1.847 HC12 AON 23 
AON H111 1H11 H 0 0 N N N 21.582 8.345  31.475 1.760  1.163  0.437  H111 AON 24 
AON H112 2H11 H 0 0 N N N 21.595 8.417  33.170 2.530  -0.374 -0.001 H112 AON 25 
AON H121 1H12 H 0 0 N N N 19.273 7.671  32.308 2.704  0.101  2.451  H121 AON 26 
AON H122 2H12 H 0 0 N N N 19.099 9.061  31.358 1.769  -1.384 2.128  H122 AON 27 
AON H14C CH14 H 0 0 N N N 19.095 11.494 32.439 -0.588 -1.458 2.139  H14C AON 28 
AON H151 1H15 H 0 0 N N N 18.242 12.780 34.306 -2.054 1.113  2.922  H151 AON 29 
AON H152 2H15 H 0 0 N N N 18.919 11.830 35.479 -2.639 -0.578 3.050  H152 AON 30 
AON H161 1H16 H 0 0 N N N 16.198 11.365 34.302 -1.385 0.747  5.150  H161 AON 31 
AON H162 2H16 H 0 0 N N N 16.858 10.441 35.525 -1.313 -1.024 4.937  H162 AON 32 
AON H17C CH17 H 0 0 N N N 16.917 8.682  33.741 0.889  0.864  4.786  H17C AON 33 
AON H181 1H18 H 0 0 N N N 20.461 8.704  34.945 0.554  1.989  1.372  H181 AON 34 
AON H182 2H18 H 0 0 N N N 18.897 9.325  35.716 -0.380 2.226  2.868  H182 AON 35 
AON H183 3H18 H 0 0 N N N 19.107 7.703  34.850 1.397  2.290  2.911  H183 AON 36 
AON H191 1H19 H 0 0 N N N 24.851 10.079 33.511 0.224  1.934  -2.611 H191 AON 37 
AON H192 2H19 H 0 0 N N N 23.285 10.549 34.392 -0.598 1.965  -1.033 H192 AON 38 
AON H193 3H19 H 0 0 N N N 23.633 8.926  33.558 1.179  1.983  -1.110 H193 AON 39 
AON HC21 1HC2 H 0 0 N N N 25.720 9.669  29.978 2.312  -0.360 -4.307 HC21 AON 40 
AON HC22 2HC2 H 0 0 N N N 25.853 9.716  31.656 1.442  1.103  -3.790 HC22 AON 41 
AON HC3  HC3  H 0 1 N N N 24.979 12.143 29.889 0.171  -1.610 -4.368 HC3  AON 42 
AON HC41 1HC4 H 0 0 N N N 25.167 13.571 31.988 -1.960 -0.372 -4.088 HC41 AON 43 
AON HC42 2HC4 H 0 0 N N N 25.460 12.215 32.949 -1.050 1.096  -3.662 HC42 AON 44 
AON HC5  HC5  H 0 1 N N N 22.938 12.613 31.166 -0.964 -1.550 -2.146 HC5  AON 45 
AON HC61 1HC6 H 0 0 N N N 23.030 14.049 33.310 -3.097 -0.319 -1.864 HC61 AON 46 
AON HC62 2HC6 H 0 0 N N N 23.270 12.681 34.272 -2.191 1.152  -1.438 HC62 AON 47 
AON HC71 1HC7 H 0 0 N N N 20.741 13.221 32.497 -2.099 -1.494 0.078  HC71 AON 48 
AON HC72 2HC7 H 0 0 N N N 20.781 13.300 34.196 -2.974 -0.032 0.594  HC72 AON 49 
AON HC8  HC8  H 0 1 N N N 21.239 10.835 34.412 -0.833 1.223  0.661  HC8  AON 50 
AON HC9  HC9  H 0 1 N N N 21.144 10.840 31.269 0.366  -1.489 -0.063 HC9  AON 51 
AON HO3  HO3  H 0 1 N N N 27.080 12.927 30.623 0.876  -0.438 -6.207 HO3  AON 52 
AON HO17 HO17 H 0 0 N N N 15.895 10.154 32.170 0.962  -1.331 5.489  HO17 AON 53 
# 
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 
AON C1  C10  SING N N 1  
AON C1  C2   SING N N 2  
AON C1  HC11 SING N N 3  
AON C1  HC12 SING N N 4  
AON C10 C19  SING N N 5  
AON C10 C5   SING N N 6  
AON C10 C9   SING N N 7  
AON C11 C12  SING N N 8  
AON C11 C9   SING N N 9  
AON C11 H111 SING N N 10 
AON C11 H112 SING N N 11 
AON C12 C13  SING N N 12 
AON C12 H121 SING N N 13 
AON C12 H122 SING N N 14 
AON C13 C14  SING N N 15 
AON C13 C17  SING N N 16 
AON C13 C18  SING N N 17 
AON C14 C15  SING N N 18 
AON C14 C8   SING N N 19 
AON C14 H14C SING N N 20 
AON C15 C16  SING N N 21 
AON C15 H151 SING N N 22 
AON C15 H152 SING N N 23 
AON C16 C17  SING N N 24 
AON C16 H161 SING N N 25 
AON C16 H162 SING N N 26 
AON C17 O17  SING N N 27 
AON C17 H17C SING N N 28 
AON C18 H181 SING N N 29 
AON C18 H182 SING N N 30 
AON C18 H183 SING N N 31 
AON C19 H191 SING N N 32 
AON C19 H192 SING N N 33 
AON C19 H193 SING N N 34 
AON C2  C3   SING N N 35 
AON C2  HC21 SING N N 36 
AON C2  HC22 SING N N 37 
AON C3  C4   SING N N 38 
AON C3  O3   SING N N 39 
AON C3  HC3  SING N N 40 
AON C4  C5   SING N N 41 
AON C4  HC41 SING N N 42 
AON C4  HC42 SING N N 43 
AON C5  C6   SING N N 44 
AON C5  HC5  SING N N 45 
AON C6  C7   SING N N 46 
AON C6  HC61 SING N N 47 
AON C6  HC62 SING N N 48 
AON C7  C8   SING N N 49 
AON C7  HC71 SING N N 50 
AON C7  HC72 SING N N 51 
AON C8  C9   SING N N 52 
AON C8  HC8  SING N N 53 
AON C9  HC9  SING N N 54 
AON O3  HO3  SING N N 55 
AON O17 HO17 SING N N 56 
# 
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 
AON SMILES           ACDLabs              10.04 OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4                                                                                                             
AON InChI            InChI                1.02b InChI=1/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1 
AON InChIKey         InChI                1.02b CBMYJHIOYJEBSB-MFXFBUREBJ                                                                                                                             
AON SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O                                                                                    
AON SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                               
AON 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]3CC[C@H]4O)C)O                                                                                   
AON SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC(CC1CCC3C2CCC4(C3CCC4O)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 
AON "SYSTEMATIC NAME" ACDLabs              10.04 (3beta,5beta,17beta)-androstane-3,17-diol                                                                                            
AON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 
# 
