data_U9G # _chem_comp.id U9G _chem_comp.name "2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 O9 S" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-05 _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 288.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U9G _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 ? _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 U9G O4 O4 O 0 1 N N N 29.082 2.083 45.907 -0.638 2.472 -0.320 O4 U9G 1 U9G C4 C4 C 0 1 N N R 30.029 1.235 46.872 -0.936 1.201 0.261 C4 U9G 2 U9G C5 C5 C 0 1 N N R 29.111 0.652 48.020 0.061 0.158 -0.251 C5 U9G 3 U9G O5 O5 O 0 1 N N N 29.956 -0.188 48.922 -0.275 -1.123 0.286 O5 U9G 4 U9G C6 C6 C 0 1 N N N 28.027 -0.115 47.301 1.474 0.543 0.191 C6 U9G 5 U9G O6 O6 O 0 1 N N N 28.214 -1.433 47.735 2.417 -0.365 -0.383 O6 U9G 6 U9G S37 S37 S 0 1 N N N 27.335 -2.598 47.242 3.863 -0.075 -0.008 S37 U9G 7 U9G O38 O38 O 0 1 N N N 28.325 -3.400 46.606 4.056 -0.533 1.431 O38 U9G 8 U9G O39 O39 O 0 1 N N N 26.361 -2.085 46.325 4.665 -0.929 -0.812 O39 U9G 9 U9G O3A O3A O 0 1 N N N 26.840 -3.186 48.393 4.000 1.339 -0.001 O3A U9G 10 U9G C3 C3 C 0 1 N N S 31.243 2.050 47.618 -2.354 0.778 -0.134 C3 U9G 11 U9G O3 O3 O 0 1 N N N 32.103 2.613 46.581 -3.298 1.707 0.403 O3 U9G 12 U9G C3D C3D C 0 1 N N N 33.271 3.410 46.922 -4.483 1.851 -0.382 C3D U9G 13 U9G C2 C2 C 0 1 N N R 32.047 0.980 48.624 -2.634 -0.619 0.429 C2 U9G 14 U9G O2 O2 O 0 1 N N N 33.177 1.518 49.361 -3.927 -1.055 0.006 O2 U9G 15 U9G C3G C3G C 0 1 N N N 32.952 2.884 50.262 -4.574 -1.936 0.926 C3G U9G 16 U9G C1 C1 C 0 1 N N S 31.037 0.387 49.685 -1.571 -1.592 -0.090 C1 U9G 17 U9G O1 O1 O 0 1 N Y N 30.539 1.497 50.541 -1.655 -1.674 -1.514 O1 U9G 18 U9G H4 H4 H 0 1 N N N 30.467 0.402 46.302 -0.865 1.271 1.347 H4 U9G 19 U9G H5 H5 H 0 1 N N N 28.669 1.487 48.584 0.019 0.119 -1.339 H5 U9G 20 U9G H61 H61 H 0 1 N N N 27.030 0.254 47.584 1.696 1.556 -0.142 H61 U9G 21 U9G H62 H62 H 0 1 N N N 28.150 -0.039 46.210 1.540 0.495 1.278 H62 U9G 22 U9G H38 H38 H 0 1 N N N 28.455 -4.198 47.105 4.950 -0.393 1.772 H38 U9G 23 U9G H3 H3 H 0 1 N N N 30.803 2.843 48.240 -2.440 0.758 -1.220 H3 U9G 24 U9G H3D1 H3D1 H 0 0 N N N 33.776 3.735 46.000 -4.988 0.888 -0.458 H3D1 U9G 25 U9G H3D2 H3D2 H 0 0 N N N 32.957 4.293 47.498 -5.147 2.573 0.092 H3D2 U9G 26 U9G H3D3 H3D3 H 0 0 N N N 33.964 2.805 47.526 -4.217 2.202 -1.379 H3D3 U9G 27 U9G H2 H2 H 0 1 N N N 32.390 0.149 47.990 -2.599 -0.587 1.518 H2 U9G 28 U9G H3G1 H3G1 H 0 0 N N N 33.897 3.159 50.754 -5.550 -2.220 0.532 H3G1 U9G 29 U9G H3G2 H3G2 H 0 0 N N N 32.627 3.706 49.607 -3.964 -2.828 1.065 H3G2 U9G 30 U9G H3G3 H3G3 H 0 0 N N N 32.182 2.697 51.025 -4.702 -1.431 1.884 H3G3 U9G 31 U9G H1 H1 H 0 1 N N N 31.549 -0.374 50.293 -1.740 -2.579 0.342 H1 U9G 32 U9G HO4 HO4 H 0 1 N Y N 29.598 2.452 45.200 0.248 2.800 -0.114 HO4 U9G 33 U9G HO1 HO1 H 0 1 N Y N 31.262 1.864 51.036 -1.008 -2.273 -1.912 HO1 U9G 34 # # 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 U9G O4 C4 SING N N 1 U9G C4 C5 SING N N 2 U9G C4 C3 SING N N 3 U9G C4 H4 SING N N 4 U9G C5 O5 SING N N 5 U9G C5 C6 SING N N 6 U9G C5 H5 SING N N 7 U9G O5 C1 SING N N 8 U9G C6 O6 SING N N 9 U9G C6 H61 SING N N 10 U9G C6 H62 SING N N 11 U9G O6 S37 SING N N 12 U9G S37 O38 SING N N 13 U9G S37 O39 DOUB N N 14 U9G S37 O3A DOUB N N 15 U9G O38 H38 SING N N 16 U9G C3 O3 SING N N 17 U9G C3 C2 SING N N 18 U9G C3 H3 SING N N 19 U9G O3 C3D SING N N 20 U9G C3D H3D1 SING N N 21 U9G C3D H3D2 SING N N 22 U9G C3D H3D3 SING N N 23 U9G C2 O2 SING N N 24 U9G C2 C1 SING N N 25 U9G C2 H2 SING N N 26 U9G O2 C3G SING N N 27 U9G C3G H3G1 SING N N 28 U9G C3G H3G2 SING N N 29 U9G C3G H3G3 SING N N 30 U9G C1 O1 SING N N 31 U9G C1 H1 SING N N 32 U9G O4 HO4 SING N N 33 U9G O1 HO1 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 U9G SMILES ACDLabs 12.01 "OC1C(OC(C(C1OC)OC)O)COS(O)(=O)=O" U9G InChI InChI 1.03 "InChI=1S/C8H16O9S/c1-14-6-5(9)4(3-16-18(11,12)13)17-8(10)7(6)15-2/h4-10H,3H2,1-2H3,(H,11,12,13)/t4-,5-,6+,7-,8+/m1/s1" U9G InChIKey InChI 1.03 SYRNRUURZIIPLL-CBQIKETKSA-N U9G SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1OC" U9G SMILES CACTVS 3.385 "CO[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1OC" U9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O)COS(=O)(=O)O)O" U9G SMILES "OpenEye OEToolkits" 2.0.7 "COC1C(C(OC(C1OC)O)COS(=O)(=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 U9G "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose" U9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{R},4~{S},5~{R},6~{S})-4,5-dimethoxy-3,6-bis(oxidanyl)oxan-2-yl]methyl hydrogen sulfate" # _pdbx_chem_comp_related.comp_id U9G _pdbx_chem_comp_related.related_comp_id GLC _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 U9G C1 GLC C1 "Carbohydrate core" 2 U9G C2 GLC C2 "Carbohydrate core" 3 U9G C3 GLC C3 "Carbohydrate core" 4 U9G C4 GLC C4 "Carbohydrate core" 5 U9G C5 GLC C5 "Carbohydrate core" 6 U9G C6 GLC C6 "Carbohydrate core" 7 U9G O1 GLC O1 "Carbohydrate core" 8 U9G O2 GLC O2 "Carbohydrate core" 9 U9G O3 GLC O3 "Carbohydrate core" 10 U9G O4 GLC O4 "Carbohydrate core" 11 U9G O5 GLC O5 "Carbohydrate core" 12 U9G O6 GLC O6 "Carbohydrate core" 13 U9G H1 GLC H1 "Carbohydrate core" 14 U9G H2 GLC H2 "Carbohydrate core" 15 U9G H3 GLC H3 "Carbohydrate core" 16 U9G H4 GLC H4 "Carbohydrate core" 17 U9G H5 GLC H5 "Carbohydrate core" 18 U9G H61 GLC H61 "Carbohydrate core" 19 U9G H62 GLC H62 "Carbohydrate core" 20 U9G HO1 GLC HO1 "Carbohydrate core" 21 U9G HO4 GLC HO4 "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 U9G "CARBOHYDRATE ISOMER" D PDB ? U9G "CARBOHYDRATE RING" pyranose PDB ? U9G "CARBOHYDRATE ANOMER" alpha PDB ? U9G "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 U9G "Create component" 2020-05-05 RCSB U9G "Initial release" 2020-07-29 RCSB ##