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 2011-06-04 _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 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" AON InChI InChI 1.03 "InChI=1S/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 1.03 CBMYJHIOYJEBSB-MFXFBURESA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AON "Create component" 2002-04-24 RCSB AON "Modify descriptor" 2011-06-04 RCSB #