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 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 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 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" AOM 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" AOM InChIKey InChI 1.03 CBMYJHIOYJEBSB-YSZCXEEOSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AOM "Create component" 2002-04-24 RCSB AOM "Modify descriptor" 2011-06-04 RCSB #