data_OSF # _chem_comp.id OSF _chem_comp.name "octyl sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2009-01-23 _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 209.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OSF _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 3FVI _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 OSF S S S 0 1 N N N -5.728 21.484 17.315 3.753 0.035 -0.000 S OSF 1 OSF O1 O1 O 0 1 N N N -4.883 20.538 18.476 2.408 -0.676 0.001 O1 OSF 2 OSF O2 O2 O 0 1 N N N -5.343 23.121 17.501 3.664 1.101 -0.986 O2 OSF 3 OSF O3 O3 O -1 1 N N N -7.400 21.296 17.498 3.956 0.552 1.345 O3 OSF 4 OSF O4 O4 O 0 1 N N N -5.284 20.982 15.763 4.753 -0.958 -0.359 O4 OSF 5 OSF C1 C1 C 0 1 N N N -5.200 19.164 18.312 1.284 0.206 -0.000 C1 OSF 6 OSF C2 C2 C 0 1 N N N -4.478 18.265 19.328 -0.008 -0.614 0.001 C2 OSF 7 OSF C3 C3 C 0 1 N N N -4.877 18.657 20.757 -1.211 0.331 -0.000 C3 OSF 8 OSF C4 C4 C 0 1 N N N -4.219 17.777 21.840 -2.503 -0.489 0.001 C4 OSF 9 OSF C5 C5 C 0 1 N N N -4.619 16.288 21.676 -3.707 0.456 -0.001 C5 OSF 10 OSF C6 C6 C 0 1 N N N -4.003 15.391 22.774 -4.999 -0.364 0.001 C6 OSF 11 OSF C7 C7 C 0 1 N N N -4.495 15.820 24.171 -6.202 0.581 -0.001 C7 OSF 12 OSF C8 C8 C 0 1 N N N -3.887 14.925 25.249 -7.494 -0.239 0.000 C8 OSF 13 OSF H1 H1 H 0 1 N N N -6.285 19.039 18.446 1.315 0.836 0.889 H1 OSF 14 OSF H1A H1A H 0 1 N N N -4.872 18.863 17.306 1.315 0.833 -0.891 H1A OSF 15 OSF H2 H2 H 0 1 N N N -4.758 17.217 19.148 -0.039 -1.243 -0.888 H2 OSF 16 OSF H2A H2A H 0 1 N N N -3.391 18.389 19.211 -0.039 -1.241 0.892 H2A OSF 17 OSF H3 H3 H 0 1 N N N -4.567 19.699 20.926 -1.180 0.961 0.889 H3 OSF 18 OSF H3A H3A H 0 1 N N N -5.965 18.521 20.842 -1.180 0.958 -0.891 H3A OSF 19 OSF H4 H4 H 0 1 N N N -3.126 17.863 21.753 -2.535 -1.119 -0.888 H4 OSF 20 OSF H4A H4A H 0 1 N N N -4.563 18.123 22.826 -2.535 -1.116 0.891 H4A OSF 21 OSF H5 H5 H 0 1 N N N -5.715 16.212 21.736 -3.675 1.086 0.888 H5 OSF 22 OSF H5A H5A H 0 1 N N N -4.240 15.941 20.704 -3.675 1.083 -0.891 H5A OSF 23 OSF H6 H6 H 0 1 N N N -4.301 14.348 22.594 -5.030 -0.994 -0.889 H6 OSF 24 OSF H6A H6A H 0 1 N N N -2.908 15.491 22.739 -5.030 -0.991 0.891 H6A OSF 25 OSF H7 H7 H 0 1 N N N -4.194 16.862 24.355 -6.171 1.210 0.888 H7 OSF 26 OSF H7A H7A H 0 1 N N N -5.591 15.728 24.207 -6.171 1.208 -0.892 H7A OSF 27 OSF H8 H8 H 0 1 N N N -3.741 13.912 24.846 -7.525 -0.867 0.891 H8 OSF 28 OSF H8A H8A H 0 1 N N N -2.917 15.338 25.564 -8.351 0.434 -0.001 H8A OSF 29 OSF H8B H8B H 0 1 N N N -4.565 14.881 26.114 -7.525 -0.869 -0.889 H8B OSF 30 # 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 OSF S O1 SING N N 1 OSF S O2 DOUB N N 2 OSF S O3 SING N N 3 OSF S O4 DOUB N N 4 OSF O1 C1 SING N N 5 OSF C1 C2 SING N N 6 OSF C2 C3 SING N N 7 OSF C3 C4 SING N N 8 OSF C4 C5 SING N N 9 OSF C5 C6 SING N N 10 OSF C6 C7 SING N N 11 OSF C7 C8 SING N N 12 OSF C1 H1 SING N N 13 OSF C1 H1A SING N N 14 OSF C2 H2 SING N N 15 OSF C2 H2A SING N N 16 OSF C3 H3 SING N N 17 OSF C3 H3A SING N N 18 OSF C4 H4 SING N N 19 OSF C4 H4A SING N N 20 OSF C5 H5 SING N N 21 OSF C5 H5A SING N N 22 OSF C6 H6 SING N N 23 OSF C6 H6A SING N N 24 OSF C7 H7 SING N N 25 OSF C7 H7A SING N N 26 OSF C8 H8 SING N N 27 OSF C8 H8A SING N N 28 OSF C8 H8B SING N N 29 # 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 OSF SMILES ACDLabs 10.04 "[O-]S(=O)(=O)OCCCCCCCC" OSF SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCO[S]([O-])(=O)=O" OSF SMILES CACTVS 3.341 "CCCCCCCCO[S]([O-])(=O)=O" OSF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOS(=O)(=O)[O-]" OSF SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOS(=O)(=O)[O-]" OSF InChI InChI 1.03 "InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1" OSF InChIKey InChI 1.03 UZZYXUGECOQHPU-UHFFFAOYSA-M # 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 OSF "SYSTEMATIC NAME" ACDLabs 10.04 "octyl sulfate" OSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "octyl sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OSF "Create component" 2009-01-23 RCSB OSF "Modify descriptor" 2011-06-04 RCSB #