data_SOG # _chem_comp.id SOG _chem_comp.name "octyl 1-thio-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H28 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL; 1-S-OCTYL-BETA-D-THIOGLUCOSIDE; octyl 1-thio-beta-D-glucoside; octyl 1-thio-D-glucoside; octyl 1-thio-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-21 _chem_comp.pdbx_modified_date 2020-07-17 _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 308.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SOG _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 1J2Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SOG "2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL" PDB ? 2 SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE PDB ? 3 SOG "octyl 1-thio-beta-D-glucoside" PDB ? 4 SOG "octyl 1-thio-D-glucoside" PDB ? 5 SOG "octyl 1-thio-glucoside" PDB ? # # 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 SOG C1 C1 C 0 1 N N S 38.265 12.229 130.645 -0.632 -0.191 -1.979 C1 SOG 1 SOG C2 C2 C 0 1 N N R 38.184 11.411 131.958 -1.430 0.159 -3.237 C2 SOG 2 SOG C3 C3 C 0 1 N N S 38.214 12.367 133.159 -0.679 -0.364 -4.466 C3 SOG 3 SOG C4 C4 C 0 1 N N S 39.524 13.160 133.101 0.753 0.177 -4.432 C4 SOG 4 SOG C5 C5 C 0 1 N N R 39.573 13.960 131.774 1.386 -0.173 -3.083 C5 SOG 5 SOG C6 C6 C 0 1 N N N 40.872 14.746 131.664 2.829 0.334 -3.053 C6 SOG 6 SOG "C1'" "C1'" C 0 1 N N N 37.583 11.893 128.368 -0.391 -0.151 0.789 "C1'" SOG 7 SOG "C2'" "C2'" C 0 1 N N N 38.575 11.937 127.222 -0.956 0.240 2.155 "C2'" SOG 8 SOG "C3'" "C3'" C 0 1 N N N 37.878 11.752 125.887 0.005 -0.213 3.255 "C3'" SOG 9 SOG "C4'" "C4'" C 0 1 N N N 38.868 11.791 124.732 -0.559 0.177 4.621 "C4'" SOG 10 SOG "C5'" "C5'" C 0 1 N N N 38.162 11.603 123.396 0.402 -0.276 5.721 "C5'" SOG 11 SOG "C6'" "C6'" C 0 1 N N N 39.128 11.780 122.243 -0.162 0.114 7.087 "C6'" SOG 12 SOG "C7'" "C7'" C 0 1 N N N 38.441 11.598 120.910 0.799 -0.339 8.186 "C7'" SOG 13 SOG "C8'" "C8'" C 0 1 N N N 39.427 11.782 119.781 0.234 0.052 9.553 "C8'" SOG 14 SOG S1 S1 S 0 1 N N N 38.259 11.351 129.509 -1.532 0.387 -0.514 S1 SOG 15 SOG O2 O2 O 0 1 N N N 36.988 10.642 131.981 -2.721 -0.449 -3.170 O2 SOG 16 SOG O3 O3 O 0 1 N N N 38.152 11.630 134.363 -1.332 0.081 -5.657 O3 SOG 17 SOG O4 O4 O 0 1 N N N 39.598 14.048 134.203 1.515 -0.414 -5.486 O4 SOG 18 SOG O5 O5 O 0 1 N N N 39.479 13.033 130.655 0.646 0.437 -2.029 O5 SOG 19 SOG O6 O6 O 0 1 N N N 40.747 15.983 132.339 3.425 0.002 -1.797 O6 SOG 20 SOG H1 H1 H 0 1 N N N 37.377 12.899 130.572 -0.503 -1.272 -1.921 H1 SOG 21 SOG H2 H2 H 0 1 N N N 39.056 10.719 132.013 -1.540 1.241 -3.311 H2 SOG 22 SOG H3 H3 H 0 1 N N N 37.340 13.058 133.123 -0.659 -1.454 -4.447 H3 SOG 23 SOG H4 H4 H 0 1 N N N 40.389 12.458 133.146 0.737 1.259 -4.557 H4 SOG 24 SOG H5 H5 H 0 1 N N N 38.719 14.677 131.756 1.381 -1.255 -2.951 H5 SOG 25 SOG H61 H61 H 0 1 N N N 41.747 14.158 132.026 3.396 -0.131 -3.859 H61 SOG 26 SOG H62 H62 H 0 1 N N N 41.192 14.878 130.604 2.836 1.416 -3.183 H62 SOG 27 SOG "H1'1" "H1'1" H 0 0 N N N 37.113 12.883 128.572 0.576 0.329 0.645 "H1'1" SOG 28 SOG "H1'2" "H1'2" H 0 0 N N N 36.650 11.337 128.112 -0.270 -1.233 0.742 "H1'2" SOG 29 SOG "H2'1" "H2'1" H 0 0 N N N 39.182 12.871 127.241 -1.924 -0.240 2.299 "H2'1" SOG 30 SOG "H2'2" "H2'2" H 0 0 N N N 39.396 11.196 127.361 -1.077 1.322 2.202 "H2'2" SOG 31 SOG "H3'1" "H3'1" H 0 0 N N N 37.268 10.818 125.870 0.973 0.266 3.111 "H3'1" SOG 32 SOG "H3'2" "H3'2" H 0 0 N N N 37.058 12.495 125.747 0.126 -1.296 3.208 "H3'2" SOG 33 SOG "H4'1" "H4'1" H 0 0 N N N 39.477 12.724 124.745 -1.527 -0.302 4.765 "H4'1" SOG 34 SOG "H4'2" "H4'2" H 0 0 N N N 39.688 11.049 124.870 -0.680 1.259 4.668 "H4'2" SOG 35 SOG "H5'1" "H5'1" H 0 0 N N N 37.634 10.622 123.343 1.370 0.203 5.577 "H5'1" SOG 36 SOG "H5'2" "H5'2" H 0 0 N N N 37.278 12.275 123.299 0.523 -1.358 5.674 "H5'2" SOG 37 SOG "H6'1" "H6'1" H 0 0 N N N 39.654 12.761 122.299 -1.130 -0.365 7.231 "H6'1" SOG 38 SOG "H6'2" "H6'2" H 0 0 N N N 40.009 11.104 122.342 -0.283 1.197 7.134 "H6'2" SOG 39 SOG "H7'1" "H7'1" H 0 0 N N N 37.913 10.618 120.845 1.767 0.140 8.043 "H7'1" SOG 40 SOG "H7'2" "H7'2" H 0 0 N N N 37.557 12.269 120.803 0.920 -1.421 8.139 "H7'2" SOG 41 SOG "H8'1" "H8'1" H 0 0 N N N 38.919 11.647 118.797 0.920 -0.271 10.336 "H8'1" SOG 42 SOG "H8'2" "H8'2" H 0 0 N N N 39.954 12.762 119.846 0.113 1.134 9.600 "H8'2" SOG 43 SOG "H8'3" "H8'3" H 0 0 N N N 40.310 11.110 119.887 -0.733 -0.428 9.697 "H8'3" SOG 44 SOG HO2 HO2 H 0 1 N Y N 36.938 10.140 132.786 -3.158 -0.092 -2.384 HO2 SOG 45 SOG HO3 HO3 H 0 1 N Y N 38.170 12.221 135.106 -2.228 -0.281 -5.637 HO3 SOG 46 SOG HO4 HO4 H 0 1 N Y N 40.410 14.539 134.167 1.083 -0.168 -6.315 HO4 SOG 47 SOG HO6 HO6 H 0 1 N Y N 41.557 16.473 132.270 4.331 0.339 -1.820 HO6 SOG 48 # # 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 SOG C1 C2 SING N N 1 SOG C1 S1 SING N N 2 SOG C1 O5 SING N N 3 SOG C1 H1 SING N N 4 SOG C2 C3 SING N N 5 SOG C2 O2 SING N N 6 SOG C2 H2 SING N N 7 SOG C3 C4 SING N N 8 SOG C3 O3 SING N N 9 SOG C3 H3 SING N N 10 SOG C4 C5 SING N N 11 SOG C4 O4 SING N N 12 SOG C4 H4 SING N N 13 SOG C5 C6 SING N N 14 SOG C5 O5 SING N N 15 SOG C5 H5 SING N N 16 SOG C6 O6 SING N N 17 SOG C6 H61 SING N N 18 SOG C6 H62 SING N N 19 SOG "C1'" "C2'" SING N N 20 SOG "C1'" S1 SING N N 21 SOG "C1'" "H1'1" SING N N 22 SOG "C1'" "H1'2" SING N N 23 SOG "C2'" "C3'" SING N N 24 SOG "C2'" "H2'1" SING N N 25 SOG "C2'" "H2'2" SING N N 26 SOG "C3'" "C4'" SING N N 27 SOG "C3'" "H3'1" SING N N 28 SOG "C3'" "H3'2" SING N N 29 SOG "C4'" "C5'" SING N N 30 SOG "C4'" "H4'1" SING N N 31 SOG "C4'" "H4'2" SING N N 32 SOG "C5'" "C6'" SING N N 33 SOG "C5'" "H5'1" SING N N 34 SOG "C5'" "H5'2" SING N N 35 SOG "C6'" "C7'" SING N N 36 SOG "C6'" "H6'1" SING N N 37 SOG "C6'" "H6'2" SING N N 38 SOG "C7'" "C8'" SING N N 39 SOG "C7'" "H7'1" SING N N 40 SOG "C7'" "H7'2" SING N N 41 SOG "C8'" "H8'1" SING N N 42 SOG "C8'" "H8'2" SING N N 43 SOG "C8'" "H8'3" SING N N 44 SOG O2 HO2 SING N N 45 SOG O3 HO3 SING N N 46 SOG O4 HO4 SING N N 47 SOG O6 HO6 SING N N 48 # # 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 SOG SMILES ACDLabs 10.04 "S(CCCCCCCC)C1OC(C(O)C(O)C1O)CO" SOG SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" SOG SMILES CACTVS 3.341 "CCCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" SOG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" SOG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O" SOG InChI InChI 1.03 "InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1" SOG InChIKey InChI 1.03 CGVLVOOFCGWBCS-RGDJUOJXSA-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 SOG "SYSTEMATIC NAME" ACDLabs 10.04 "octyl 1-thio-beta-D-glucopyranoside" SOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support SOG "CARBOHYDRATE ISOMER" D PDB ? SOG "CARBOHYDRATE RING" pyranose PDB ? SOG "CARBOHYDRATE ANOMER" beta PDB ? SOG "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SOG "Create component" 2003-01-21 RCSB SOG "Modify descriptor" 2011-06-04 RCSB SOG "Other modification" 2020-07-03 RCSB SOG "Modify name" 2020-07-17 RCSB SOG "Modify synonyms" 2020-07-17 RCSB SOG "Modify linking type" 2020-07-17 RCSB SOG "Modify leaving atom flag" 2020-07-17 RCSB ##