data_OES # _chem_comp.id OES _chem_comp.name "N-OCTYL-2-HYDROXYETHYL SULFOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-12 _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 206.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OES _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 1BY5 _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 OES C1 C1 C 0 1 N N N 103.964 32.397 51.840 -0.224 -0.066 7.575 C1 OES 1 OES C2 C2 C 0 1 N N N 105.292 32.182 51.192 0.594 0.200 6.310 C2 OES 2 OES C3 C3 C 0 1 N N N 106.308 33.277 51.538 -0.255 -0.113 5.077 C3 OES 3 OES C4 C4 C 0 1 N N N 107.719 32.981 51.015 0.562 0.152 3.812 C4 OES 4 OES C5 C5 C 0 1 N N N 108.132 33.909 49.860 -0.287 -0.161 2.579 C5 OES 5 OES C6 C6 C 0 1 N N N 109.645 34.172 49.810 0.530 0.104 1.314 C6 OES 6 OES C7 C7 C 0 1 N N N 110.090 35.104 48.658 -0.319 -0.209 0.082 C7 OES 7 OES C8 C8 C 0 1 N N N 109.763 34.585 47.241 0.499 0.056 -1.182 C8 OES 8 OES S2 S2 S 0 1 N N R 110.015 35.844 45.933 -0.508 -0.315 -2.644 S2 OES 9 OES C22 C22 C 0 1 N N N 111.736 35.727 45.342 0.680 0.079 -3.956 C22 OES 10 OES C23 C23 C 0 1 N N N 111.942 34.512 44.561 0.034 -0.166 -5.321 C23 OES 11 OES O2 O2 O 0 1 N N N 109.839 37.090 46.729 -1.602 0.588 -2.708 O2 OES 12 OES O3 O3 O 0 1 N N N 113.276 34.445 44.117 0.971 0.144 -6.354 O3 OES 13 OES HC11 1HC1 H 0 0 N N N 103.225 31.600 51.588 -0.525 -1.113 7.599 HC11 OES 14 OES HC12 2HC1 H 0 0 N N N 104.072 32.506 52.944 0.381 0.157 8.453 HC12 OES 15 OES HC13 3HC1 H 0 0 N N N 103.560 33.407 51.596 -1.111 0.567 7.574 HC13 OES 16 OES HC21 1HC2 H 0 0 N N N 105.695 31.171 51.435 0.895 1.247 6.286 HC21 OES 17 OES HC22 2HC2 H 0 0 N N N 105.184 32.072 50.087 1.481 -0.433 6.311 HC22 OES 18 OES HC31 1HC3 H 0 0 N N N 105.954 34.272 51.182 -0.557 -1.161 5.101 HC31 OES 19 OES HC32 2HC3 H 0 0 N N N 106.324 33.469 52.636 -1.142 0.519 5.076 HC32 OES 20 OES HC41 1HC4 H 0 0 N N N 108.466 33.014 51.841 0.864 1.199 3.788 HC41 OES 21 OES HC42 2HC4 H 0 0 N N N 107.820 31.909 50.722 1.449 -0.481 3.813 HC42 OES 22 OES HC51 1HC5 H 0 0 N N N 107.764 33.515 48.883 -0.588 -1.209 2.603 HC51 OES 23 OES HC52 2HC5 H 0 0 N N N 107.563 34.867 49.897 -1.174 0.471 2.579 HC52 OES 24 OES HC61 1HC6 H 0 0 N N N 110.005 34.563 50.789 0.832 1.151 1.291 HC61 OES 25 OES HC62 2HC6 H 0 0 N N N 110.206 33.209 49.772 1.417 -0.529 1.315 HC62 OES 26 OES HC71 1HC7 H 0 0 N N N 109.666 36.125 48.802 -0.620 -1.256 0.106 HC71 OES 27 OES HC72 2HC7 H 0 0 N N N 111.178 35.331 48.744 -1.206 0.423 0.081 HC72 OES 28 OES HC81 1HC8 H 0 0 N N N 110.340 33.658 47.015 0.800 1.103 -1.206 HC81 OES 29 OES HC82 2HC8 H 0 0 N N N 108.728 34.171 47.199 1.386 -0.576 -1.182 HC82 OES 30 OES H221 1H22 H 0 0 N N N 112.037 36.637 44.772 0.975 1.125 -3.876 H221 OES 31 OES H222 2H22 H 0 0 N N N 112.464 35.803 46.182 1.561 -0.555 -3.851 H222 OES 32 OES H231 1H23 H 0 0 N N N 111.642 33.597 45.124 -0.260 -1.212 -5.401 H231 OES 33 OES H232 2H23 H 0 0 N N N 111.216 34.429 43.718 -0.845 0.468 -5.425 H232 OES 34 OES HO31 1HO3 H 0 0 N N N 113.410 33.653 43.608 0.525 -0.022 -7.195 HO31 OES 35 # 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 OES C1 C2 SING N N 1 OES C1 HC11 SING N N 2 OES C1 HC12 SING N N 3 OES C1 HC13 SING N N 4 OES C2 C3 SING N N 5 OES C2 HC21 SING N N 6 OES C2 HC22 SING N N 7 OES C3 C4 SING N N 8 OES C3 HC31 SING N N 9 OES C3 HC32 SING N N 10 OES C4 C5 SING N N 11 OES C4 HC41 SING N N 12 OES C4 HC42 SING N N 13 OES C5 C6 SING N N 14 OES C5 HC51 SING N N 15 OES C5 HC52 SING N N 16 OES C6 C7 SING N N 17 OES C6 HC61 SING N N 18 OES C6 HC62 SING N N 19 OES C7 C8 SING N N 20 OES C7 HC71 SING N N 21 OES C7 HC72 SING N N 22 OES C8 S2 SING N N 23 OES C8 HC81 SING N N 24 OES C8 HC82 SING N N 25 OES S2 C22 SING N N 26 OES S2 O2 DOUB N N 27 OES C22 C23 SING N N 28 OES C22 H221 SING N N 29 OES C22 H222 SING N N 30 OES C23 O3 SING N N 31 OES C23 H231 SING N N 32 OES C23 H232 SING N N 33 OES O3 HO31 SING N N 34 # 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 OES SMILES ACDLabs 10.04 "O=S(CCCCCCCC)CCO" OES SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC[S@@](=O)CCO" OES SMILES CACTVS 3.341 "CCCCCCCC[S](=O)CCO" OES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC[S@@](=O)CCO" OES SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCS(=O)CCO" OES InChI InChI 1.03 "InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1" OES InChIKey InChI 1.03 IRJUEMKMQDEOTQ-CYBMUJFWSA-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 OES "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(R)-octylsulfinyl]ethanol" OES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(R)-octylsulfinyl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OES "Create component" 1999-08-12 RCSB OES "Modify descriptor" 2011-06-04 RCSB #