data_SA0 # _chem_comp.id SA0 _chem_comp.name "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H18 O7" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms ;Salicin; 2-(hydroxymethyl)phenyl beta-D-glucoside; 2-(hydroxymethyl)phenyl D-glucoside; 2-(hydroxymethyl)phenyl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-14 _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 286.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SA0 _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 3VIL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SA0 Salicin PDB ? 2 SA0 "2-(hydroxymethyl)phenyl beta-D-glucoside" PDB ? 3 SA0 "2-(hydroxymethyl)phenyl D-glucoside" PDB ? 4 SA0 "2-(hydroxymethyl)phenyl 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 SA0 C1 C1 C 0 1 N N S -27.123 83.523 14.840 0.453 0.503 -0.331 C1 SA0 1 SA0 O1 O1 O 0 1 N N N -27.004 84.067 13.500 -0.870 0.872 0.064 O1 SA0 2 SA0 C2 C2 C 0 1 N N R -28.569 83.277 15.319 1.411 1.663 -0.048 C2 SA0 3 SA0 O2 O2 O 0 1 N N N -29.092 84.488 15.860 1.033 2.797 -0.830 O2 SA0 4 SA0 C3 C3 C 0 1 N N S -28.784 82.158 16.346 2.836 1.239 -0.418 C3 SA0 5 SA0 O3 O3 O 0 1 N N N -30.192 81.886 16.437 3.748 2.289 -0.088 O3 SA0 6 SA0 C4 C4 C 0 1 N N S -28.050 80.918 15.872 3.202 -0.023 0.369 C4 SA0 7 SA0 O4 O4 O 0 1 N N N -28.283 79.829 16.766 4.502 -0.469 -0.021 O4 SA0 8 SA0 C5 C5 C 0 1 N N R -26.579 81.325 15.854 2.174 -1.118 0.070 C5 SA0 9 SA0 O5 O5 O 0 1 N N N -26.336 82.337 14.868 0.868 -0.647 0.408 O5 SA0 10 SA0 C6 C6 C 0 1 N N N -25.625 80.193 15.522 2.499 -2.362 0.899 C6 SA0 11 SA0 O6 O6 O 0 1 N N N -25.884 79.731 14.187 1.611 -3.421 0.535 O6 SA0 12 SA0 OAA OAA O 0 1 N N N -26.434 80.937 11.611 -4.898 1.649 1.096 OAA SA0 13 SA0 CAF CAF C 0 1 Y N N -23.426 84.262 11.240 -3.892 -1.805 -0.787 CAF SA0 14 SA0 CAG CAG C 0 1 Y N N -23.627 85.095 12.338 -2.589 -2.099 -1.143 CAG SA0 15 SA0 CAH CAH C 0 1 Y N N -24.432 83.353 10.905 -4.185 -0.614 -0.148 CAH SA0 16 SA0 CAI CAI C 0 1 Y N N -24.818 85.005 13.064 -1.575 -1.205 -0.859 CAI SA0 17 SA0 CAJ CAJ C 0 1 N N N -26.671 82.285 11.202 -3.494 1.580 0.837 CAJ SA0 18 SA0 CAN CAN C 0 1 Y N N -25.616 83.273 11.645 -3.175 0.283 0.139 CAN SA0 19 SA0 CAO CAO C 0 1 Y N N -25.836 84.106 12.744 -1.866 -0.010 -0.217 CAO SA0 20 SA0 H1 H1 H 0 1 N N N -26.757 84.271 15.559 0.463 0.274 -1.397 H1 SA0 21 SA0 H2 H2 H 0 1 N N N -29.095 82.935 14.416 1.370 1.920 1.010 H2 SA0 22 SA0 HO2 HO2 H 0 1 N Y N -29.983 84.344 16.157 0.138 3.117 -0.651 HO2 SA0 23 SA0 H3 H3 H 0 1 N N N -28.402 82.456 17.333 2.889 1.032 -1.487 H3 SA0 24 SA0 HO3 HO3 H 0 1 N Y N -30.341 81.194 17.070 3.571 3.122 -0.547 HO3 SA0 25 SA0 H4 H4 H 0 1 N N N -28.388 80.575 14.883 3.199 0.199 1.436 H4 SA0 26 SA0 HO4 HO4 H 0 1 N Y N -27.818 79.060 16.457 5.204 0.178 0.136 HO4 SA0 27 SA0 H5 H5 H 0 1 N N N -26.390 81.677 16.879 2.208 -1.368 -0.990 H5 SA0 28 SA0 H61 H6 H 0 1 N N N -24.588 80.553 15.592 3.527 -2.668 0.708 H61 SA0 29 SA0 H62 H6A H 0 1 N N N -25.773 79.367 16.233 2.378 -2.135 1.958 H62 SA0 30 SA0 HO6 HO6 H 0 1 N Y N -25.288 79.022 13.976 1.759 -4.244 1.021 HO6 SA0 31 SA0 HOAA HOAA H 0 0 N N N -27.137 80.382 11.295 -5.175 2.459 1.544 HOAA SA0 32 SA0 HAF HAF H 0 1 N N N -22.515 84.318 10.662 -4.684 -2.504 -1.014 HAF SA0 33 SA0 HAG HAG H 0 1 N N N -22.867 85.806 12.627 -2.363 -3.030 -1.643 HAG SA0 34 SA0 HAH HAH H 0 1 N N N -24.293 82.699 10.057 -5.203 -0.386 0.129 HAH SA0 35 SA0 HAI HAI H 0 1 N N N -24.957 85.661 13.911 -0.557 -1.436 -1.136 HAI SA0 36 SA0 HAJ HAJ H 0 1 N N N -26.706 82.301 10.103 -3.200 2.416 0.202 HAJ SA0 37 SA0 HAJA HAJA H 0 0 N N N -27.631 82.603 11.634 -2.948 1.630 1.779 HAJA SA0 38 # # 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 SA0 C1 O1 SING N N 1 SA0 C1 C2 SING N N 2 SA0 C1 O5 SING N N 3 SA0 O1 CAO SING N N 4 SA0 C2 O2 SING N N 5 SA0 C2 C3 SING N N 6 SA0 C3 O3 SING N N 7 SA0 C3 C4 SING N N 8 SA0 C4 O4 SING N N 9 SA0 C4 C5 SING N N 10 SA0 C5 O5 SING N N 11 SA0 C5 C6 SING N N 12 SA0 C6 O6 SING N N 13 SA0 OAA CAJ SING N N 14 SA0 CAF CAG DOUB Y N 15 SA0 CAF CAH SING Y N 16 SA0 CAG CAI SING Y N 17 SA0 CAH CAN DOUB Y N 18 SA0 CAI CAO DOUB Y N 19 SA0 CAJ CAN SING N N 20 SA0 CAN CAO SING Y N 21 SA0 C1 H1 SING N N 22 SA0 C2 H2 SING N N 23 SA0 O2 HO2 SING N N 24 SA0 C3 H3 SING N N 25 SA0 O3 HO3 SING N N 26 SA0 C4 H4 SING N N 27 SA0 O4 HO4 SING N N 28 SA0 C5 H5 SING N N 29 SA0 C6 H61 SING N N 30 SA0 C6 H62 SING N N 31 SA0 O6 HO6 SING N N 32 SA0 OAA HOAA SING N N 33 SA0 CAF HAF SING N N 34 SA0 CAG HAG SING N N 35 SA0 CAH HAH SING N N 36 SA0 CAI HAI SING N N 37 SA0 CAJ HAJ SING N N 38 SA0 CAJ HAJA SING N N 39 # # 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 SA0 SMILES ACDLabs 12.01 "O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO" SA0 InChI InChI 1.03 "InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1" SA0 InChIKey InChI 1.03 NGFMICBWJRZIBI-UJPOAAIJSA-N SA0 SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O" SA0 SMILES CACTVS 3.370 "OC[CH]1O[CH](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O" SA0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" SA0 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)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 SA0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" SA0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id SA0 _pdbx_chem_comp_related.related_comp_id BGC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 SA0 C1 BGC C1 "Carbohydrate core" 2 SA0 C2 BGC C2 "Carbohydrate core" 3 SA0 C3 BGC C3 "Carbohydrate core" 4 SA0 C4 BGC C4 "Carbohydrate core" 5 SA0 C5 BGC C5 "Carbohydrate core" 6 SA0 C6 BGC C6 "Carbohydrate core" 7 SA0 O1 BGC O1 "Carbohydrate core" 8 SA0 O2 BGC O2 "Carbohydrate core" 9 SA0 O3 BGC O3 "Carbohydrate core" 10 SA0 O4 BGC O4 "Carbohydrate core" 11 SA0 O5 BGC O5 "Carbohydrate core" 12 SA0 O6 BGC O6 "Carbohydrate core" 13 SA0 H1 BGC H1 "Carbohydrate core" 14 SA0 H2 BGC H2 "Carbohydrate core" 15 SA0 H3 BGC H3 "Carbohydrate core" 16 SA0 H4 BGC H4 "Carbohydrate core" 17 SA0 H5 BGC H5 "Carbohydrate core" 18 SA0 H61 BGC H61 "Carbohydrate core" 19 SA0 H62 BGC H62 "Carbohydrate core" 20 SA0 HO2 BGC HO2 "Carbohydrate core" 21 SA0 HO3 BGC HO3 "Carbohydrate core" 22 SA0 HO4 BGC HO4 "Carbohydrate core" 23 SA0 HO6 BGC HO6 "Carbohydrate core" # # 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 SA0 "CARBOHYDRATE ISOMER" D PDB ? SA0 "CARBOHYDRATE RING" pyranose PDB ? SA0 "CARBOHYDRATE ANOMER" beta PDB ? SA0 "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 SA0 "Create component" 2011-10-14 PDBJ SA0 "Other modification" 2020-07-03 RCSB SA0 "Modify parent residue" 2020-07-17 RCSB SA0 "Modify synonyms" 2020-07-17 RCSB SA0 "Modify linking type" 2020-07-17 RCSB SA0 "Modify atom id" 2020-07-17 RCSB SA0 "Modify component atom id" 2020-07-17 RCSB SA0 "Modify leaving atom flag" 2020-07-17 RCSB ##