data_AOM
# 
_chem_comp.id                                    AOM 
_chem_comp.name                                  5-ALPHA-ANDROSTANE-3-BETA,17BETA-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                     AOM 
_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        1LHO 
_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 
AOM C1   C1   C 0 1 N N N 23.909 9.971  30.832 1.465  -0.617 -2.359 C1   AOM 1  
AOM C10  C10  C 0 1 N N S 23.311 10.628 32.113 0.299  0.006  -1.559 C10  AOM 2  
AOM C11  C11  C 0 1 N N N 21.228 9.020  32.083 1.676  -0.297 0.508  C11  AOM 3  
AOM C12  C12  C 0 1 N N N 19.664 8.924  32.089 1.703  -0.781 1.967  C12  AOM 4  
AOM C13  C13  C 0 1 N N S 19.048 9.662  33.293 0.579  -0.074 2.699  C13  AOM 5  
AOM C14  C14  C 0 1 N N S 19.552 11.141 33.307 -0.757 -0.546 2.066  C14  AOM 6  
AOM C15  C15  C 0 1 N N N 18.681 11.810 34.411 -1.788 -0.027 3.073  C15  AOM 7  
AOM C16  C16  C 0 1 N N N 17.304 11.023 34.293 -1.126 -0.342 4.442  C16  AOM 8  
AOM C17  C17  C 0 1 N N S 17.551 9.977  33.187 0.406  -0.415 4.176  C17  AOM 9  
AOM C18  C18  C 0 1 N N N 19.357 8.869  34.614 0.724  1.439  2.531  C18  AOM 10 
AOM C19  C19  C 0 1 N N N 23.896 9.860  33.363 0.476  1.524  -1.497 C19  AOM 11 
AOM C2   C2   C 0 1 N N N 25.460 10.171 30.720 1.463  -0.049 -3.779 C2   AOM 12 
AOM C3   C3   C 0 1 N N S 25.779 11.691 30.763 0.130  -0.374 -4.457 C3   AOM 13 
AOM C4   C4   C 0 1 N N N 25.245 12.364 32.057 -1.012 0.252  -3.656 C4   AOM 14 
AOM C5   C5   C 0 1 N N S 23.710 12.183 32.135 -1.011 -0.316 -2.236 C5   AOM 15 
AOM C6   C6   C 0 1 N N N 23.125 12.859 33.404 -2.156 0.306  -1.435 C6   AOM 16 
AOM C7   C7   C 0 1 N N N 21.588 12.715 33.410 -2.154 -0.261 -0.014 C7   AOM 17 
AOM C8   C8   C 0 1 N N R 21.103 11.241 33.381 -0.823 0.067  0.663  C8   AOM 18 
AOM C9   C9   C 0 1 N N S 21.731 10.504 32.126 0.322  -0.565 -0.140 C9   AOM 19 
AOM O3   O3   O 0 1 N N N 27.204 11.880 30.656 0.129  0.155  -5.784 O3   AOM 20 
AOM O17  O17  O 0 1 N N N 16.700 8.837  33.400 1.097  0.526  4.999  O17  AOM 21 
AOM HC11 1HC1 H 0 0 N N N 23.391 10.337 29.915 1.333  -1.698 -2.400 HC11 AOM 22 
AOM HC12 2HC1 H 0 0 N N N 23.639 8.891  30.773 2.415  -0.386 -1.877 HC12 AOM 23 
AOM H111 1H11 H 0 0 N N N 21.662 8.472  31.214 1.877  0.774  0.484  H111 AOM 24 
AOM H112 2H11 H 0 0 N N N 21.672 8.420  32.911 2.451  -0.817 -0.054 H112 AOM 25 
AOM H121 1H12 H 0 0 N N N 19.323 7.863  32.046 2.659  -0.528 2.425  H121 AOM 26 
AOM H122 2H12 H 0 0 N N N 19.232 9.286  31.127 1.547  -1.860 2.003  H122 AOM 27 
AOM H14C CH14 H 0 0 N N N 19.407 11.714 32.361 -0.800 -1.634 2.006  H14C AOM 28 
AOM H151 1H15 H 0 0 N N N 18.594 12.919 34.331 -1.937 1.046  2.955  H151 AOM 29 
AOM H152 2H15 H 0 0 N N N 19.135 11.809 35.430 -2.733 -0.562 2.969  H152 AOM 30 
AOM H161 1H16 H 0 0 N N N 16.420 11.678 34.111 -1.341 0.453  5.154  H161 AOM 31 
AOM H162 2H16 H 0 0 N N N 16.943 10.591 35.255 -1.492 -1.295 4.824  H162 AOM 32 
AOM H17C CH17 H 0 0 N N N 17.304 10.329 32.158 0.775  -1.423 4.364  H17C AOM 33 
AOM H181 1H18 H 0 0 N N N 20.449 8.685  34.748 0.767  1.684  1.470  H181 AOM 34 
AOM H182 2H18 H 0 0 N N N 18.911 9.403  35.485 -0.130 1.939  2.986  H182 AOM 35 
AOM H183 3H18 H 0 0 N N N 19.021 7.808  34.555 1.641  1.772  3.018  H183 AOM 36 
AOM H191 1H19 H 0 0 N N N 25.011 9.830  33.371 0.481  1.931  -2.509 H191 AOM 37 
AOM H192 2H19 H 0 0 N N N 23.468 10.330 34.279 -0.345 1.963  -0.933 H192 AOM 38 
AOM H193 3H19 H 0 0 N N N 23.720 8.760  33.317 1.421  1.760  -1.006 H193 AOM 39 
AOM HC21 1HC2 H 0 0 N N N 25.888 9.673  29.819 2.279  -0.494 -4.350 HC21 AOM 40 
AOM HC22 2HC2 H 0 0 N N N 26.019 9.598  31.496 1.596  1.031  -3.738 HC22 AOM 41 
AOM HC3  HC3  H 0 1 N N N 25.262 12.178 29.903 -0.002 -1.455 -4.496 HC3  AOM 42 
AOM HC41 1HC4 H 0 0 N N N 25.548 13.435 32.132 -1.962 0.022  -4.138 HC41 AOM 43 
AOM HC42 2HC4 H 0 0 N N N 25.761 11.989 32.971 -0.878 1.333  -3.615 HC42 AOM 44 
AOM HC5  HC5  H 0 1 N N N 23.273 12.679 31.237 -1.143 -1.397 -2.277 HC5  AOM 45 
AOM HC61 1HC6 H 0 0 N N N 23.447 13.922 33.500 -3.105 0.074  -1.918 HC61 AOM 46 
AOM HC62 2HC6 H 0 0 N N N 23.587 12.466 34.340 -2.025 1.387  -1.394 HC62 AOM 47 
AOM HC71 1HC7 H 0 0 N N N 21.134 13.296 32.574 -2.283 -1.343 -0.055 HC71 AOM 48 
AOM HC72 2HC7 H 0 0 N N N 21.144 13.259 34.276 -2.971 0.181  0.555  HC72 AOM 49 
AOM HC8  HC8  H 0 1 N N N 21.436 10.756 34.328 -0.689 1.148  0.707  HC8  AOM 50 
AOM HC9  HC9  H 0 1 N N N 21.385 11.003 31.191 0.164  -1.642 -0.192 HC9  AOM 51 
AOM HO3  HO3  H 0 1 N N N 27.399 12.809 30.682 0.863  -0.264 -6.253 HO3  AOM 52 
AOM HO17 HO17 H 0 0 N N N 15.773 9.032  33.334 0.922  0.276  5.917  HO17 AOM 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 
AOM C1  C10  SING N N 1  
AOM C1  C2   SING N N 2  
AOM C1  HC11 SING N N 3  
AOM C1  HC12 SING N N 4  
AOM C10 C19  SING N N 5  
AOM C10 C5   SING N N 6  
AOM C10 C9   SING N N 7  
AOM C11 C12  SING N N 8  
AOM C11 C9   SING N N 9  
AOM C11 H111 SING N N 10 
AOM C11 H112 SING N N 11 
AOM C12 C13  SING N N 12 
AOM C12 H121 SING N N 13 
AOM C12 H122 SING N N 14 
AOM C13 C14  SING N N 15 
AOM C13 C17  SING N N 16 
AOM C13 C18  SING N N 17 
AOM C14 C15  SING N N 18 
AOM C14 C8   SING N N 19 
AOM C14 H14C SING N N 20 
AOM C15 C16  SING N N 21 
AOM C15 H151 SING N N 22 
AOM C15 H152 SING N N 23 
AOM C16 C17  SING N N 24 
AOM C16 H161 SING N N 25 
AOM C16 H162 SING N N 26 
AOM C17 O17  SING N N 27 
AOM C17 H17C SING N N 28 
AOM C18 H181 SING N N 29 
AOM C18 H182 SING N N 30 
AOM C18 H183 SING N N 31 
AOM C19 H191 SING N N 32 
AOM C19 H192 SING N N 33 
AOM C19 H193 SING N N 34 
AOM C2  C3   SING N N 35 
AOM C2  HC21 SING N N 36 
AOM C2  HC22 SING N N 37 
AOM C3  C4   SING N N 38 
AOM C3  O3   SING N N 39 
AOM C3  HC3  SING N N 40 
AOM C4  C5   SING N N 41 
AOM C4  HC41 SING N N 42 
AOM C4  HC42 SING N N 43 
AOM C5  C6   SING N N 44 
AOM C5  HC5  SING N N 45 
AOM C6  C7   SING N N 46 
AOM C6  HC61 SING N N 47 
AOM C6  HC62 SING N N 48 
AOM C7  C8   SING N N 49 
AOM C7  HC71 SING N N 50 
AOM C7  HC72 SING N N 51 
AOM C8  C9   SING N N 52 
AOM C8  HC8  SING N N 53 
AOM C9  HC9  SING N N 54 
AOM O3  HO3  SING N N 55 
AOM 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 
AOM SMILES           ACDLabs              10.04 OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4                                                                                                             
AOM 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 
AOM InChIKey         InChI                1.02b CBMYJHIOYJEBSB-YSZCXEEOBK                                                                                                                             
AOM 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                                                                                   
AOM SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                               
AOM 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                                                                                  
AOM 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 
AOM "SYSTEMATIC NAME" ACDLabs              10.04 (3alpha,5beta,8alpha,17beta)-androstane-3,17-diol                                                                                    
AOM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,5S,8R,9S,10S,13S,14S,17S)-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 
# 
