data_B81 # _chem_comp.id B81 _chem_comp.name "(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol" _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 5-Androstenediol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 B81 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3IGW _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 B81 C1 C1 C 0 1 N N N 17.987 -17.419 -42.010 2.444 -1.293 -0.897 C1 B81 1 B81 C2 C2 C 0 1 N N N 18.371 -18.549 -40.988 3.863 -1.332 -0.326 C2 B81 2 B81 C3 C3 C 0 1 N N S 18.108 -18.256 -39.477 4.450 0.080 -0.308 C3 B81 3 B81 O3 O3 O 0 1 N N N 17.954 -19.508 -38.864 5.804 0.027 0.144 O3 B81 4 B81 C4 C4 C 0 1 N N N 16.834 -17.433 -39.154 3.630 0.962 0.639 C4 B81 5 B81 C5 C5 C 0 1 N N N 16.603 -16.407 -40.257 2.174 0.905 0.207 C5 B81 6 B81 C6 C6 C 0 1 N N N 16.428 -15.075 -39.891 1.540 2.026 0.030 C6 B81 7 B81 C7 C7 C 0 1 N N N 16.199 -13.981 -40.740 0.105 2.096 -0.403 C7 B81 8 B81 C8 C8 C 0 1 N N R 15.500 -14.426 -42.044 -0.617 0.816 0.035 C8 B81 9 B81 C9 C9 C 0 1 N N S 16.286 -15.622 -42.735 0.142 -0.384 -0.549 C9 B81 10 B81 C10 C10 C 0 1 N N R 16.577 -16.854 -41.761 1.552 -0.447 0.015 C10 B81 11 B81 C11 C11 C 0 1 N N N 15.692 -15.982 -44.124 -0.582 -1.699 -0.277 C11 B81 12 B81 C12 C12 C 0 1 N N N 15.428 -14.719 -44.997 -2.041 -1.657 -0.759 C12 B81 13 B81 C13 C13 C 0 1 N N S 14.510 -13.633 -44.346 -2.714 -0.498 -0.046 C13 B81 14 B81 C14 C14 C 0 1 N N S 15.228 -13.219 -43.033 -2.026 0.808 -0.524 C14 B81 15 B81 C15 C15 C 0 1 N N N 14.454 -11.917 -42.567 -2.980 1.901 -0.053 C15 B81 16 B81 C16 C16 C 0 1 N N N 14.300 -11.131 -43.900 -4.384 1.246 -0.051 C16 B81 17 B81 C17 C17 C 0 1 N N S 14.533 -12.213 -45.021 -4.180 -0.250 -0.419 C17 B81 18 B81 O17 O17 O 0 1 N N N 13.543 -12.073 -46.036 -5.046 -1.083 0.354 O17 B81 19 B81 C18 C18 C 0 1 N N N 13.055 -14.172 -44.232 -2.564 -0.642 1.470 C18 B81 20 B81 C19 C19 C 0 1 N N N 15.541 -18.027 -41.863 1.489 -1.127 1.384 C19 B81 21 B81 H1 H1 H 0 1 N N N 18.019 -17.842 -43.025 2.466 -0.853 -1.895 H1 B81 22 B81 H1A H1A H 0 1 N N N 18.713 -16.599 -41.912 2.047 -2.307 -0.955 H1A B81 23 B81 H2 H2 H 0 1 N N N 17.779 -19.438 -41.252 3.834 -1.726 0.690 H2 B81 24 B81 H2A H2A H 0 1 N N N 19.450 -18.730 -41.098 4.486 -1.976 -0.946 H2A B81 25 B81 H3 H3 H 0 1 N N N 18.952 -17.648 -39.120 4.418 0.500 -1.313 H3 B81 26 B81 HO3 HO3 H 0 1 N N N 17.790 -19.389 -37.936 6.240 0.890 0.181 HO3 B81 27 B81 H4 H4 H 0 1 N N N 15.967 -18.107 -39.092 3.724 0.591 1.660 H4 B81 28 B81 H4A H4A H 0 1 N N N 16.965 -16.915 -38.192 3.989 1.989 0.587 H4A B81 29 B81 H6 H6 H 0 1 N N N 16.474 -14.859 -38.834 2.071 2.951 0.202 H6 B81 30 B81 H7 H7 H 0 1 N N N 15.557 -13.254 -40.221 -0.374 2.959 0.059 H7 B81 31 B81 H7A H7A H 0 1 N N N 17.164 -13.517 -40.993 0.055 2.189 -1.488 H7A B81 32 B81 H8 H8 H 0 1 N N N 14.506 -14.807 -41.768 -0.643 0.752 1.123 H8 B81 33 B81 H9 H9 H 0 1 N N N 17.300 -15.256 -42.954 0.210 -0.256 -1.629 H9 B81 34 B81 H11 H11 H 0 1 N N N 16.406 -16.630 -44.653 -0.061 -2.505 -0.793 H11 B81 35 B81 H11A H11A H 0 0 N N N 14.738 -16.508 -43.971 -0.570 -1.897 0.795 H11A B81 36 B81 H12 H12 H 0 1 N N N 16.401 -14.250 -45.204 -2.071 -1.499 -1.837 H12 B81 37 B81 H12A H12A H 0 0 N N N 14.940 -15.053 -45.924 -2.543 -2.591 -0.506 H12A B81 38 B81 H14 H14 H 0 1 N N N 16.287 -12.938 -43.132 -1.969 0.817 -1.612 H14 B81 39 B81 H15 H15 H 0 1 N N N 13.480 -12.157 -42.116 -2.714 2.227 0.953 H15 B81 40 B81 H15A H15A H 0 0 N N N 15.022 -11.347 -41.817 -2.957 2.746 -0.741 H15A B81 41 B81 H16 H16 H 0 1 N N N 13.300 -10.681 -43.983 -4.826 1.312 0.943 H16 B81 42 B81 H16A H16A H 0 0 N N N 15.039 -10.319 -43.971 -5.027 1.738 -0.780 H16A B81 43 B81 H17 H17 H 0 1 N N N 15.510 -12.079 -45.509 -4.339 -0.412 -1.485 H17 B81 44 B81 HO17 HO17 H 0 0 N N N 13.596 -11.202 -46.413 -5.985 -0.965 0.156 HO17 B81 45 B81 H18 H18 H 0 1 N N N 12.414 -13.405 -43.774 -1.506 -0.640 1.732 H18 B81 46 B81 H18A H18A H 0 0 N N N 12.675 -14.416 -45.235 -3.063 0.190 1.965 H18A B81 47 B81 H18B H18B H 0 0 N N N 13.047 -15.077 -43.607 -3.016 -1.580 1.792 H18B B81 48 B81 H19 H19 H 0 1 N N N 14.527 -17.638 -41.687 2.494 -1.197 1.801 H19 B81 49 B81 H19A H19A H 0 0 N N N 15.593 -18.475 -42.866 0.858 -0.541 2.052 H19A B81 50 B81 H19B H19B H 0 0 N N N 15.777 -18.791 -41.107 1.071 -2.128 1.273 H19B B81 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 B81 C1 C10 SING N N 1 B81 C1 C2 SING N N 2 B81 C1 H1 SING N N 3 B81 C1 H1A SING N N 4 B81 C2 C3 SING N N 5 B81 C2 H2 SING N N 6 B81 C2 H2A SING N N 7 B81 C3 C4 SING N N 8 B81 C3 O3 SING N N 9 B81 C3 H3 SING N N 10 B81 O3 HO3 SING N N 11 B81 C5 C4 SING N N 12 B81 C4 H4 SING N N 13 B81 C4 H4A SING N N 14 B81 C10 C5 SING N N 15 B81 C5 C6 DOUB N N 16 B81 C7 C6 SING N N 17 B81 C6 H6 SING N N 18 B81 C8 C7 SING N N 19 B81 C7 H7 SING N N 20 B81 C7 H7A SING N N 21 B81 C14 C8 SING N N 22 B81 C9 C8 SING N N 23 B81 C8 H8 SING N N 24 B81 C11 C9 SING N N 25 B81 C9 C10 SING N N 26 B81 C9 H9 SING N N 27 B81 C19 C10 SING N N 28 B81 C12 C11 SING N N 29 B81 C11 H11 SING N N 30 B81 C11 H11A SING N N 31 B81 C12 C13 SING N N 32 B81 C12 H12 SING N N 33 B81 C12 H12A SING N N 34 B81 C17 C13 SING N N 35 B81 C13 C18 SING N N 36 B81 C13 C14 SING N N 37 B81 C14 C15 SING N N 38 B81 C14 H14 SING N N 39 B81 C16 C15 SING N N 40 B81 C15 H15 SING N N 41 B81 C15 H15A SING N N 42 B81 C17 C16 SING N N 43 B81 C16 H16 SING N N 44 B81 C16 H16A SING N N 45 B81 O17 C17 SING N N 46 B81 C17 H17 SING N N 47 B81 O17 HO17 SING N N 48 B81 C18 H18 SING N N 49 B81 C18 H18A SING N N 50 B81 C18 H18B SING N N 51 B81 C19 H19 SING N N 52 B81 C19 H19A SING N N 53 B81 C19 H19B 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 B81 SMILES ACDLabs 11.02 "OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C" B81 SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O" B81 SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O" B81 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C" B81 SMILES "OpenEye OEToolkits" 1.7.0 "CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C" B81 InChI InChI 1.03 "InChI=1S/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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1" B81 InChIKey InChI 1.03 QADHLRWLCPCEKT-LOVVWNRFSA-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 B81 "SYSTEMATIC NAME" ACDLabs 11.02 "(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol" B81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 B81 "Create component" 2009-07-29 RCSB B81 "Modify descriptor" 2011-06-04 RCSB B81 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B81 _pdbx_chem_comp_synonyms.name 5-Androstenediol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##