data_HTG # _chem_comp.id HTG _chem_comp.name "heptyl 1-thio-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H26 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "HEPTYL 1-THIOHEXOPYRANOSIDE; heptyl 1-thio-beta-D-glucoside; heptyl 1-thio-D-glucoside; heptyl 1-thio-glucoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-21 _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 294.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HTG _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 1U19 _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 HTG "HEPTYL 1-THIOHEXOPYRANOSIDE" PDB ? 2 HTG "heptyl 1-thio-beta-D-glucoside" PDB ? 3 HTG "heptyl 1-thio-D-glucoside" PDB ? 4 HTG "heptyl 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 HTG C1 C1 C 0 1 N N S 55.265 -8.580 -18.671 -1.496 0.612 0.144 C1 HTG 1 HTG S1 S1 S 0 1 N N N 56.451 -8.074 -17.310 -0.026 1.470 -0.482 S1 HTG 2 HTG C2 C2 C 0 1 N N R 54.819 -10.095 -18.440 -2.740 1.455 -0.146 C2 HTG 3 HTG O2 O2 O 0 1 N N N 55.978 -10.948 -18.407 -2.605 2.735 0.475 O2 HTG 4 HTG C3 C3 C 0 1 N N S 53.805 -10.547 -19.601 -3.972 0.739 0.419 C3 HTG 5 HTG O3 O3 O 0 1 N N N 53.407 -11.920 -19.412 -5.157 1.436 0.029 O3 HTG 6 HTG C4 C4 C 0 1 N N S 52.523 -9.572 -19.598 -4.007 -0.688 -0.141 C4 HTG 7 HTG O4 O4 O 0 1 N N N 51.584 -9.958 -20.635 -5.062 -1.423 0.484 O4 HTG 8 HTG C5 C5 C 0 1 N N R 52.985 -8.041 -19.812 -2.668 -1.370 0.147 C5 HTG 9 HTG O5 O5 O 0 1 N N N 53.974 -7.692 -18.711 -1.614 -0.657 -0.497 O5 HTG 10 HTG C6 C6 C 0 1 N N N 51.735 -7.088 -19.789 -2.706 -2.806 -0.379 C6 HTG 11 HTG O6 O6 O 0 1 N N N 51.047 -7.051 -18.537 -1.505 -3.483 -0.003 O6 HTG 12 HTG "C1'" "C1'" C 0 1 N N N 57.100 -6.338 -17.406 1.271 0.357 0.123 "C1'" HTG 13 HTG "C2'" "C2'" C 0 1 N N N 58.218 -6.158 -16.381 2.641 0.893 -0.297 "C2'" HTG 14 HTG "C3'" "C3'" C 0 1 N N N 58.787 -4.741 -16.420 3.735 -0.046 0.214 "C3'" HTG 15 HTG "C4'" "C4'" C 0 1 N N N 58.491 -3.964 -15.145 5.105 0.490 -0.207 "C4'" HTG 16 HTG "C5'" "C5'" C 0 1 N N N 59.725 -3.290 -14.597 6.199 -0.450 0.304 "C5'" HTG 17 HTG "C6'" "C6'" C 0 1 N N N 59.454 -2.680 -13.235 7.569 0.087 -0.116 "C6'" HTG 18 HTG "C7'" "C7'" C 0 1 N N N 60.738 -2.317 -12.539 8.663 -0.853 0.395 "C7'" HTG 19 HTG H1 H1 H 0 1 N N N 55.804 -8.451 -19.639 -1.400 0.466 1.220 H1 HTG 20 HTG H2 H2 H 0 1 N N N 54.293 -10.182 -17.461 -2.854 1.582 -1.222 H2 HTG 21 HTG HO2 HO2 H 0 1 N Y N 55.713 -11.850 -18.269 -1.820 3.150 0.092 HO2 HTG 22 HTG H3 H3 H 0 1 N N N 54.314 -10.471 -20.590 -3.909 0.703 1.507 H3 HTG 23 HTG HO3 HO3 H 0 1 N Y N 52.807 -12.187 -20.099 -5.092 2.326 0.402 HO3 HTG 24 HTG H4 H4 H 0 1 N N N 52.016 -9.662 -18.609 -4.175 -0.653 -1.217 H4 HTG 25 HTG HO4 HO4 H 0 1 N Y N 50.828 -9.383 -20.633 -5.885 -0.960 0.278 HO4 HTG 26 HTG H5 H5 H 0 1 N N N 53.476 -7.912 -20.805 -2.492 -1.383 1.223 H5 HTG 27 HTG H61 H61 H 0 1 N N N 51.031 -7.349 -20.613 -3.565 -3.326 0.046 H61 HTG 28 HTG H62 H62 H 0 1 N N N 52.024 -6.059 -20.105 -2.791 -2.793 -1.466 H62 HTG 29 HTG HO6 HO6 H 0 1 N Y N 50.292 -6.475 -18.523 -1.570 -4.382 -0.354 HO6 HTG 30 HTG "H1'1" "H1'1" H 0 0 N N N 56.293 -5.578 -17.288 1.124 -0.637 -0.300 "H1'1" HTG 31 HTG "H1'2" "H1'2" H 0 0 N N N 57.425 -6.065 -18.437 1.222 0.299 1.211 "H1'2" HTG 32 HTG "H2'1" "H2'1" H 0 0 N N N 59.018 -6.923 -16.511 2.788 1.886 0.126 "H2'1" HTG 33 HTG "H2'2" "H2'2" H 0 0 N N N 57.880 -6.434 -15.355 2.690 0.951 -1.385 "H2'2" HTG 34 HTG "H3'1" "H3'1" H 0 0 N N N 58.430 -4.188 -17.320 3.588 -1.040 -0.210 "H3'1" HTG 35 HTG "H3'2" "H3'2" H 0 0 N N N 59.880 -4.752 -16.640 3.686 -0.104 1.301 "H3'2" HTG 36 HTG "H4'1" "H4'1" H 0 0 N N N 58.009 -4.613 -14.377 5.252 1.483 0.217 "H4'1" HTG 37 HTG "H4'2" "H4'2" H 0 0 N N N 57.664 -3.232 -15.299 5.154 0.547 -1.294 "H4'2" HTG 38 HTG "H5'1" "H5'1" H 0 0 N N N 60.133 -2.537 -15.311 6.052 -1.443 -0.119 "H5'1" HTG 39 HTG "H5'2" "H5'2" H 0 0 N N N 60.595 -3.986 -14.569 6.150 -0.507 1.392 "H5'2" HTG 40 HTG "H6'1" "H6'1" H 0 0 N N N 58.820 -3.347 -12.605 7.716 1.080 0.307 "H6'1" HTG 41 HTG "H6'2" "H6'2" H 0 0 N N N 58.764 -1.807 -13.306 7.618 0.144 -1.204 "H6'2" HTG 42 HTG "H7'1" "H7'1" H 0 0 N N N 61.372 -1.650 -13.169 8.614 -0.910 1.482 "H7'1" HTG 43 HTG "H7'2" "H7'2" H 0 0 N N N 60.539 -1.869 -11.538 8.516 -1.846 -0.029 "H7'2" HTG 44 HTG "H7'3" "H7'3" H 0 0 N N N 61.428 -3.190 -12.468 9.639 -0.471 0.095 "H7'3" HTG 45 # # 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 HTG C1 S1 SING N N 1 HTG C1 C2 SING N N 2 HTG C1 O5 SING N N 3 HTG C1 H1 SING N N 4 HTG S1 "C1'" SING N N 5 HTG C2 O2 SING N N 6 HTG C2 C3 SING N N 7 HTG C2 H2 SING N N 8 HTG O2 HO2 SING N N 9 HTG C3 O3 SING N N 10 HTG C3 C4 SING N N 11 HTG C3 H3 SING N N 12 HTG O3 HO3 SING N N 13 HTG C4 O4 SING N N 14 HTG C4 C5 SING N N 15 HTG C4 H4 SING N N 16 HTG O4 HO4 SING N N 17 HTG C5 O5 SING N N 18 HTG C5 C6 SING N N 19 HTG C5 H5 SING N N 20 HTG C6 O6 SING N N 21 HTG C6 H61 SING N N 22 HTG C6 H62 SING N N 23 HTG O6 HO6 SING N N 24 HTG "C1'" "C2'" SING N N 25 HTG "C1'" "H1'1" SING N N 26 HTG "C1'" "H1'2" SING N N 27 HTG "C2'" "C3'" SING N N 28 HTG "C2'" "H2'1" SING N N 29 HTG "C2'" "H2'2" SING N N 30 HTG "C3'" "C4'" SING N N 31 HTG "C3'" "H3'1" SING N N 32 HTG "C3'" "H3'2" SING N N 33 HTG "C4'" "C5'" SING N N 34 HTG "C4'" "H4'1" SING N N 35 HTG "C4'" "H4'2" SING N N 36 HTG "C5'" "C6'" SING N N 37 HTG "C5'" "H5'1" SING N N 38 HTG "C5'" "H5'2" SING N N 39 HTG "C6'" "C7'" SING N N 40 HTG "C6'" "H6'1" SING N N 41 HTG "C6'" "H6'2" SING N N 42 HTG "C7'" "H7'1" SING N N 43 HTG "C7'" "H7'2" SING N N 44 HTG "C7'" "H7'3" SING N N 45 # # 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 HTG SMILES ACDLabs 10.04 "S(CCCCCCC)C1OC(C(O)C(O)C1O)CO" HTG SMILES_CANONICAL CACTVS 3.341 "CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" HTG SMILES CACTVS 3.341 "CCCCCCCS[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" HTG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" HTG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCSC1C(C(C(C(O1)CO)O)O)O" HTG InChI InChI 1.03 "InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1" HTG InChIKey InChI 1.03 HPEGNLMTTNTJSP-LBELIVKGSA-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 HTG "SYSTEMATIC NAME" ACDLabs 10.04 "heptyl 1-thio-beta-D-glucopyranoside" HTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)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 HTG "CARBOHYDRATE ISOMER" D PDB ? HTG "CARBOHYDRATE RING" pyranose PDB ? HTG "CARBOHYDRATE ANOMER" beta PDB ? HTG "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 HTG "Create component" 2004-07-21 RCSB HTG "Modify descriptor" 2011-06-04 RCSB HTG "Other modification" 2020-07-03 RCSB HTG "Modify name" 2020-07-17 RCSB HTG "Modify synonyms" 2020-07-17 RCSB HTG "Modify internal type" 2020-07-17 RCSB HTG "Modify linking type" 2020-07-17 RCSB HTG "Modify leaving atom flag" 2020-07-17 RCSB ##