data_U97 # _chem_comp.id U97 _chem_comp.name "2-O-sulfo-beta-L-galactopyranuronic acid" _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-04 _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 274.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U97 _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 U97 C4 C4 C 0 1 N N S 2.962 113.426 292.709 1.824 1.157 0.128 C4 U97 1 U97 C5 C5 C 0 1 N N R 1.714 112.818 293.368 2.313 -0.218 0.591 C5 U97 2 U97 C6 C6 C 0 1 N N N 2.100 111.941 294.571 3.678 -0.486 0.011 C6 U97 3 U97 C3 C3 C 0 1 N N R 2.525 114.221 291.457 0.412 1.397 0.671 C3 U97 4 U97 O6B O6B O 0 1 N N N 3.059 112.346 295.264 4.723 0.275 0.373 O6B U97 5 U97 OBA OBA O 0 1 N N N 3.017 112.478 287.922 -2.964 -1.521 -0.146 OBA U97 6 U97 OBC OBC O 0 1 N N N 2.126 114.585 286.907 -2.565 0.388 -1.471 OBC U97 7 U97 OBE OBE O 0 1 N N N 0.586 112.638 287.294 -4.146 0.425 0.465 OBE U97 8 U97 SBB SBB S 0 1 N N N 1.803 113.402 287.820 -2.940 0.001 -0.156 SBB U97 9 U97 C1 C1 C 0 1 N N S 0.526 112.744 291.235 0.075 -1.076 0.661 C1 U97 10 U97 O1 O1 O 0 1 N Y N -0.285 111.908 290.374 -0.745 -2.141 0.177 O1 U97 11 U97 C2 C2 C 0 1 N N S 1.760 113.313 290.494 -0.505 0.264 0.200 C2 U97 12 U97 O2 O2 O 0 1 N N N 1.510 113.968 289.211 -1.808 0.439 0.761 O2 U97 13 U97 O3 O3 O 0 1 N N N 3.677 114.808 290.814 -0.081 2.647 0.185 O3 U97 14 U97 O4 O4 O 0 1 N N N 3.930 112.417 292.345 1.800 1.199 -1.301 O4 U97 15 U97 O5 O5 O 0 1 N N N 0.957 112.022 292.419 1.400 -1.222 0.146 O5 U97 16 U97 O6A O6A O 0 1 N N N 1.429 110.902 294.778 3.832 -1.387 -0.780 O6A U97 17 U97 H4 H4 H 0 1 N N N 3.418 114.131 293.420 2.495 1.929 0.504 H4 U97 18 U97 H5 H5 H 0 1 N N N 1.084 113.642 293.734 2.371 -0.235 1.679 H5 U97 19 U97 H3 H3 H 0 1 N N N 1.846 115.022 291.785 0.439 1.415 1.761 H3 U97 20 U97 HO6B HO6B H 0 0 N N N 3.208 111.742 295.982 5.578 0.064 -0.025 HO6B U97 21 U97 H1 H1 H 0 1 N N N -0.082 113.602 291.557 0.103 -1.104 1.750 H1 U97 22 U97 H2 H2 H 0 1 N N N 2.417 112.454 290.294 -0.571 0.278 -0.888 H2 U97 23 U97 HO3 HO3 H 0 1 N N N 4.135 115.367 291.431 0.456 3.409 0.442 HO3 U97 24 U97 HO4 HO4 H 0 1 N N N 4.192 111.935 293.120 2.662 1.050 -1.713 HO4 U97 25 U97 H15 H15 H 0 1 N N N 3.727 112.828 287.396 -3.655 -1.907 -0.702 H15 U97 26 U97 HO1 HO1 H 0 1 N Y N -1.030 111.578 290.862 -0.436 -3.022 0.431 HO1 U97 27 # # 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 U97 OBC SBB DOUB N N 1 U97 OBE SBB DOUB N N 2 U97 SBB OBA SING N N 3 U97 SBB O2 SING N N 4 U97 O2 C2 SING N N 5 U97 O1 C1 SING N N 6 U97 C2 C1 SING N N 7 U97 C2 C3 SING N N 8 U97 O3 C3 SING N N 9 U97 C1 O5 SING N N 10 U97 C3 C4 SING N N 11 U97 O4 C4 SING N N 12 U97 O5 C5 SING N N 13 U97 C4 C5 SING N N 14 U97 C5 C6 SING N N 15 U97 C6 O6A DOUB N N 16 U97 C6 O6B SING N N 17 U97 C4 H4 SING N N 18 U97 C5 H5 SING N N 19 U97 C3 H3 SING N N 20 U97 O6B HO6B SING N N 21 U97 C1 H1 SING N N 22 U97 C2 H2 SING N N 23 U97 O3 HO3 SING N N 24 U97 O4 HO4 SING N N 25 U97 OBA H15 SING N N 26 U97 O1 HO1 SING N N 27 # # 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 U97 SMILES ACDLabs 12.01 "C1(C(C(=O)O)OC(O)C(C1O)OS(O)(=O)=O)O" U97 InChI InChI 1.03 "InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2+,3+,4-,6-/m0/s1" U97 InChIKey InChI 1.03 COJBCAMFZDFGFK-BKBMJHBISA-N U97 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O" U97 SMILES CACTVS 3.385 "O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O" U97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@H]1([C@@H]([C@@H](O[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O)O)O" U97 SMILES "OpenEye OEToolkits" 2.0.7 "C1(C(C(OC(C1OS(=O)(=O)O)O)C(=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 U97 "SYSTEMATIC NAME" ACDLabs 12.01 "2-O-sulfo-beta-L-galactopyranuronic acid" U97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,6-tris(oxidanyl)-5-sulfooxy-oxane-2-carboxylic acid" # # 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 U97 "CARBOHYDRATE ISOMER" L PDB ? U97 "CARBOHYDRATE RING" pyranose PDB ? U97 "CARBOHYDRATE ANOMER" beta PDB ? U97 "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 U97 "Create component" 2020-05-04 RCSB U97 "Modify component atom id" 2020-07-17 RCSB U97 "Initial release" 2020-07-29 RCSB ##