data_AOI # _chem_comp.id AOI _chem_comp.name Androsterone _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 "(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 AOI _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 1X8J _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 AOI C1 C1 C 0 1 N N N 22.980 -7.539 41.090 -2.390 1.519 -0.261 C1 AOI 1 AOI C2 C2 C 0 1 N N N 24.385 -8.106 40.777 -3.792 1.476 0.349 C2 AOI 2 AOI C3 C3 C 0 1 N N R 25.009 -8.776 42.023 -4.489 0.178 -0.065 C3 AOI 3 AOI O3 O3 O 0 1 N N N 25.352 -7.713 42.943 -4.587 0.124 -1.490 O3 AOI 4 AOI C4 C4 C 0 1 N N N 24.089 -9.780 42.671 -3.678 -1.018 0.437 C4 AOI 5 AOI C5 C5 C 0 1 N N S 22.679 -9.206 42.983 -2.276 -0.975 -0.174 C5 AOI 6 AOI C6 C6 C 0 1 N N N 21.746 -10.266 43.646 -1.465 -2.173 0.324 C6 AOI 7 AOI C7 C7 C 0 1 N N N 20.383 -9.681 43.947 -0.063 -2.130 -0.285 C7 AOI 8 AOI C8 C8 C 0 1 N N R 19.674 -9.099 42.699 0.635 -0.835 0.134 C8 AOI 9 AOI C9 C9 C 0 1 N N S 20.590 -8.013 42.041 -0.178 0.364 -0.376 C9 AOI 10 AOI C10 C10 C 0 1 N N S 22.006 -8.622 41.667 -1.578 0.322 0.239 C10 AOI 11 AOI C11 C11 C 0 1 N N N 19.858 -7.411 40.793 0.492 1.687 -0.021 C11 AOI 12 AOI C12 C12 C 0 1 N N N 18.448 -6.811 41.135 1.942 1.735 -0.533 C12 AOI 13 AOI C13 C13 C 0 1 N N S 17.561 -7.871 41.802 2.673 0.553 0.071 C13 AOI 14 AOI C14 C14 C 0 1 N N S 18.314 -8.470 43.042 2.011 -0.749 -0.502 C14 AOI 15 AOI C15 C15 C 0 1 N N N 17.199 -9.305 43.714 3.019 -1.814 -0.054 C15 AOI 16 AOI C16 C16 C 0 1 N N N 16.041 -8.304 43.702 4.383 -1.126 -0.334 C16 AOI 17 AOI C17 C17 C 0 1 N N N 16.294 -7.378 42.503 4.121 0.395 -0.287 C17 AOI 18 AOI O17 O17 O 0 1 N N N 15.604 -6.450 42.202 4.913 1.276 -0.519 O17 AOI 19 AOI C18 C18 C 0 1 N N N 17.097 -8.947 40.753 2.519 0.577 1.593 C18 AOI 20 AOI C19 C19 C 0 1 N N N 21.831 -9.735 40.569 -1.467 0.381 1.764 C19 AOI 21 AOI H1 H1 H 0 1 N N N 23.083 -6.730 41.828 -2.466 1.478 -1.348 H1 AOI 22 AOI H2 H2 H 0 1 N N N 22.548 -7.136 40.162 -1.894 2.443 0.034 H2 AOI 23 AOI H3 H3 H 0 1 N N N 24.300 -8.852 39.973 -3.717 1.517 1.436 H3 AOI 24 AOI H4 H4 H 0 1 N N N 25.038 -7.285 40.447 -4.370 2.329 -0.007 H4 AOI 25 AOI H5 H5 H 0 1 N N N 25.926 -9.295 41.708 -5.488 0.148 0.370 H5 AOI 26 AOI H6 H6 H 0 1 N N N 25.741 -8.085 43.726 -5.089 0.854 -1.877 H6 AOI 27 AOI H7 H7 H 0 1 N N N 23.975 -10.638 41.993 -3.603 -0.976 1.523 H7 AOI 28 AOI H8 H8 H 0 1 N N N 24.546 -10.116 43.613 -4.175 -1.943 0.143 H8 AOI 29 AOI H9 H9 H 0 1 N N N 22.801 -8.373 43.691 -2.352 -1.015 -1.260 H9 AOI 30 AOI H10 H10 H 0 1 N N N 21.628 -11.119 42.961 -1.390 -2.134 1.411 H10 AOI 31 AOI H11 H11 H 0 1 N N N 22.204 -10.611 44.585 -1.962 -3.097 0.028 H11 AOI 32 AOI H12 H12 H 0 1 N N N 20.505 -8.875 44.686 0.514 -2.985 0.069 H12 AOI 33 AOI H13 H13 H 0 1 N N N 19.749 -10.474 44.370 -0.138 -2.168 -1.372 H13 AOI 34 AOI H14 H14 H 0 1 N N N 19.517 -9.910 41.972 0.728 -0.802 1.219 H14 AOI 35 AOI H15 H15 H 0 1 N N N 20.748 -7.206 42.771 -0.268 0.294 -1.460 H15 AOI 36 AOI H16 H16 H 0 1 N N N 19.727 -8.208 40.046 -0.072 2.504 -0.470 H16 AOI 37 AOI H17 H17 H 0 1 N N N 20.485 -6.612 40.371 0.492 1.808 1.062 H17 AOI 38 AOI H18 H18 H 0 1 N N N 18.573 -5.960 41.821 1.953 1.662 -1.620 H18 AOI 39 AOI H19 H19 H 0 1 N N N 17.966 -6.467 40.208 2.415 2.665 -0.218 H19 AOI 40 AOI H20 H20 H 0 1 N N N 18.520 -7.625 43.715 1.928 -0.712 -1.588 H20 AOI 41 AOI H21 H21 H 0 1 N N N 16.961 -10.206 43.130 2.906 -2.031 1.009 H21 AOI 42 AOI H22 H22 H 0 1 N N N 17.473 -9.594 44.739 2.911 -2.723 -0.646 H22 AOI 43 AOI H23 H23 H 0 1 N N N 16.027 -7.724 44.637 5.098 -1.383 0.448 H23 AOI 44 AOI H24 H24 H 0 1 N N N 15.082 -8.830 43.583 4.765 -1.437 -1.306 H24 AOI 45 AOI H25 H25 H 0 1 N N N 16.464 -9.696 41.251 1.461 0.620 1.851 H25 AOI 46 AOI H26 H26 H 0 1 N N N 16.524 -8.456 39.953 2.960 -0.326 2.017 H26 AOI 47 AOI H27 H27 H 0 1 N N N 17.979 -9.442 40.321 3.027 1.453 1.996 H27 AOI 48 AOI H28 H28 H 0 1 N N N 21.151 -10.515 40.942 -2.465 0.352 2.202 H28 AOI 49 AOI H29 H29 H 0 1 N N N 21.410 -9.287 39.657 -0.889 -0.471 2.120 H29 AOI 50 AOI H30 H30 H 0 1 N N N 22.810 -10.181 40.340 -0.969 1.306 2.056 H30 AOI 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 AOI C19 C10 SING N N 1 AOI C18 C13 SING N N 2 AOI C2 C1 SING N N 3 AOI C2 C3 SING N N 4 AOI C11 C12 SING N N 5 AOI C11 C9 SING N N 6 AOI C1 C10 SING N N 7 AOI C12 C13 SING N N 8 AOI C10 C9 SING N N 9 AOI C10 C5 SING N N 10 AOI C13 C17 SING N N 11 AOI C13 C14 SING N N 12 AOI C3 C4 SING N N 13 AOI C3 O3 SING N N 14 AOI C9 C8 SING N N 15 AOI O17 C17 DOUB N N 16 AOI C17 C16 SING N N 17 AOI C4 C5 SING N N 18 AOI C8 C14 SING N N 19 AOI C8 C7 SING N N 20 AOI C5 C6 SING N N 21 AOI C14 C15 SING N N 22 AOI C6 C7 SING N N 23 AOI C16 C15 SING N N 24 AOI C1 H1 SING N N 25 AOI C1 H2 SING N N 26 AOI C2 H3 SING N N 27 AOI C2 H4 SING N N 28 AOI C3 H5 SING N N 29 AOI O3 H6 SING N N 30 AOI C4 H7 SING N N 31 AOI C4 H8 SING N N 32 AOI C5 H9 SING N N 33 AOI C6 H10 SING N N 34 AOI C6 H11 SING N N 35 AOI C7 H12 SING N N 36 AOI C7 H13 SING N N 37 AOI C8 H14 SING N N 38 AOI C9 H15 SING N N 39 AOI C11 H16 SING N N 40 AOI C11 H17 SING N N 41 AOI C12 H18 SING N N 42 AOI C12 H19 SING N N 43 AOI C14 H20 SING N N 44 AOI C15 H21 SING N N 45 AOI C15 H22 SING N N 46 AOI C16 H23 SING N N 47 AOI C16 H24 SING N N 48 AOI C18 H25 SING N N 49 AOI C18 H26 SING N N 50 AOI C18 H27 SING N N 51 AOI C19 H28 SING N N 52 AOI C19 H29 SING N N 53 AOI C19 H30 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 AOI SMILES ACDLabs 12.01 "O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C" AOI 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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1" AOI InChIKey InChI 1.03 QGXBDMJGAMFCBF-HLUDHZFRSA-N AOI SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O" AOI SMILES CACTVS 3.385 "C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O" AOI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O" AOI SMILES "OpenEye OEToolkits" 1.7.6 "CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)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 AOI "SYSTEMATIC NAME" ACDLabs 12.01 "(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one" AOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AOI "Create component" 2013-06-25 RCSB AOI "Initial release" 2013-07-03 RCSB AOI "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AOI _pdbx_chem_comp_synonyms.name "(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##