data_9YW # _chem_comp.id 9YW _chem_comp.name "(alpha-D-glucopyranosyloxy)acetic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 O8" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "Glucosylglycolate; (alpha-D-glucosyloxy)acetic acid; (D-glucosyloxy)acetic acid; (glucosyloxy)acetic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-05 _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 238.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YW _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 5ONZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 9YW Glucosylglycolate PDB ? 2 9YW "(alpha-D-glucosyloxy)acetic acid" PDB ? 3 9YW "(D-glucosyloxy)acetic acid" PDB ? 4 9YW "(glucosyloxy)acetic acid" 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 9YW C10 C10 C 0 1 N N N 34.431 22.847 31.279 -3.295 0.168 -0.481 C10 9YW 1 9YW C6 C01 C 0 1 N N N 36.352 18.570 34.066 1.459 -2.674 0.152 C6 9YW 2 9YW C5 C02 C 0 1 N N R 35.853 20.022 34.057 0.985 -1.225 0.022 C5 9YW 3 9YW C4 C03 C 0 1 N N S 36.410 20.763 35.289 2.166 -0.335 -0.375 C4 9YW 4 9YW C3 C04 C 0 1 N N S 35.610 21.924 35.721 1.697 1.121 -0.444 C3 9YW 5 9YW C2 C05 C 0 1 N N R 34.187 21.589 35.785 1.097 1.518 0.908 C2 9YW 6 9YW C1 C06 C 0 1 N N S 33.710 21.166 34.400 -0.042 0.557 1.255 C1 9YW 7 9YW C09 C09 C 0 1 N N N 33.490 22.093 32.220 -2.281 -0.016 0.619 C09 9YW 8 9YW O5 O07 O 0 1 N N N 34.394 19.958 33.957 0.455 -0.783 1.273 O5 9YW 9 9YW O1 O08 O 0 1 N N N 34.026 22.205 33.511 -1.075 0.669 0.274 O1 9YW 10 9YW O11 O11 O 0 1 N N N 35.481 23.366 31.728 -4.511 -0.390 -0.373 O11 9YW 11 9YW O12 O12 O 0 1 N N N 34.168 22.949 30.056 -3.016 0.823 -1.457 O12 9YW 12 9YW O2 O13 O 0 1 N N N 33.424 22.668 36.262 0.590 2.852 0.833 O2 9YW 13 9YW O3 O14 O 0 1 N N N 36.050 22.395 36.969 2.809 1.968 -0.741 O3 9YW 14 9YW O4 O15 O 0 1 N N N 37.728 21.164 35.012 2.661 -0.739 -1.653 O4 9YW 15 9YW O6 O16 O 0 1 N N N 35.952 17.979 35.278 0.337 -3.522 0.407 O6 9YW 16 9YW H61 H1 H 0 1 N N N 35.914 18.020 33.220 1.944 -2.983 -0.774 H61 9YW 17 9YW H62 H2 H 0 1 N N N 37.449 18.552 33.986 2.168 -2.752 0.976 H62 9YW 18 9YW H5 H3 H 0 1 N N N 36.251 20.513 33.157 0.211 -1.164 -0.743 H5 9YW 19 9YW H4 H4 H 0 1 N N N 36.428 20.040 36.118 2.957 -0.428 0.369 H4 9YW 20 9YW H3 H5 H 0 1 N N N 35.740 22.721 34.974 0.940 1.224 -1.222 H3 9YW 21 9YW H2 H6 H 0 1 N N N 34.061 20.729 36.459 1.867 1.464 1.678 H2 9YW 22 9YW H1 H7 H 0 1 N N N 32.624 20.994 34.430 -0.445 0.808 2.236 H1 9YW 23 9YW H8 H8 H 0 1 N N N 32.485 22.540 32.188 -2.677 0.391 1.549 H8 9YW 24 9YW H9 H9 H 0 1 N N N 33.430 21.035 31.926 -2.072 -1.078 0.746 H9 9YW 25 9YW H10 H10 H 0 1 N N N 35.953 23.789 31.021 -5.128 -0.244 -1.104 H10 9YW 26 9YW HO2 H11 H 0 1 N Y N 33.734 22.919 37.124 0.195 3.170 1.656 HO2 9YW 27 9YW HO3 H12 H 0 1 N Y N 35.524 23.142 37.230 2.584 2.906 -0.801 HO3 9YW 28 9YW HO4 H13 H 0 1 N Y N 38.085 21.623 35.764 3.411 -0.217 -1.967 HO4 9YW 29 9YW HO6 H14 H 0 1 N Y N 36.251 17.078 35.305 0.563 -4.457 0.501 HO6 9YW 30 # # 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 9YW O12 C10 DOUB N N 1 9YW C10 O11 SING N N 2 9YW C10 C09 SING N N 3 9YW C09 O1 SING N N 4 9YW O1 C1 SING N N 5 9YW O5 C5 SING N N 6 9YW O5 C1 SING N N 7 9YW C5 C6 SING N N 8 9YW C5 C4 SING N N 9 9YW C6 O6 SING N N 10 9YW C1 C2 SING N N 11 9YW O4 C4 SING N N 12 9YW C4 C3 SING N N 13 9YW C3 C2 SING N N 14 9YW C3 O3 SING N N 15 9YW C2 O2 SING N N 16 9YW C6 H61 SING N N 17 9YW C6 H62 SING N N 18 9YW C5 H5 SING N N 19 9YW C4 H4 SING N N 20 9YW C3 H3 SING N N 21 9YW C2 H2 SING N N 22 9YW C1 H1 SING N N 23 9YW C09 H8 SING N N 24 9YW C09 H9 SING N N 25 9YW O11 H10 SING N N 26 9YW O2 HO2 SING N N 27 9YW O3 HO3 SING N N 28 9YW O4 HO4 SING N N 29 9YW O6 HO6 SING N N 30 # # 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 9YW InChI InChI 1.03 "InChI=1S/C8H14O8/c9-1-3-5(12)6(13)7(14)8(16-3)15-2-4(10)11/h3,5-9,12-14H,1-2H2,(H,10,11)/t3-,5-,6+,7-,8+/m1/s1" 9YW InChIKey InChI 1.03 CEXKKLVRUODYGY-VDUCJHRSSA-N 9YW SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](OCC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" 9YW SMILES CACTVS 3.385 "OC[CH]1O[CH](OCC(O)=O)[CH](O)[CH](O)[CH]1O" 9YW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(=O)O)O)O)O)O" 9YW SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)OCC(=O)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id 9YW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethanoic acid" # _pdbx_chem_comp_related.comp_id 9YW _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 9YW C6 GLC C6 "Carbohydrate core" 2 9YW C5 GLC C5 "Carbohydrate core" 3 9YW C4 GLC C4 "Carbohydrate core" 4 9YW C3 GLC C3 "Carbohydrate core" 5 9YW C2 GLC C2 "Carbohydrate core" 6 9YW C1 GLC C1 "Carbohydrate core" 7 9YW O5 GLC O5 "Carbohydrate core" 8 9YW O1 GLC O1 "Carbohydrate core" 9 9YW O2 GLC O2 "Carbohydrate core" 10 9YW O3 GLC O3 "Carbohydrate core" 11 9YW O4 GLC O4 "Carbohydrate core" 12 9YW O6 GLC O6 "Carbohydrate core" 13 9YW H61 GLC H61 "Carbohydrate core" 14 9YW HO2 GLC HO2 "Carbohydrate core" 15 9YW HO3 GLC HO3 "Carbohydrate core" 16 9YW HO4 GLC HO4 "Carbohydrate core" 17 9YW HO6 GLC HO6 "Carbohydrate core" 18 9YW H62 GLC H62 "Carbohydrate core" 19 9YW H5 GLC H5 "Carbohydrate core" 20 9YW H4 GLC H4 "Carbohydrate core" 21 9YW H3 GLC H3 "Carbohydrate core" 22 9YW H2 GLC H2 "Carbohydrate core" 23 9YW H1 GLC H1 "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 9YW "CARBOHYDRATE ISOMER" D PDB ? 9YW "CARBOHYDRATE RING" pyranose PDB ? 9YW "CARBOHYDRATE ANOMER" alpha PDB ? 9YW "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 9YW "Create component" 2017-08-05 EBI 9YW "Initial release" 2018-08-29 RCSB 9YW "Other modification" 2020-07-03 RCSB 9YW "Modify parent residue" 2020-07-17 RCSB 9YW "Modify name" 2020-07-17 RCSB 9YW "Modify synonyms" 2020-07-17 RCSB 9YW "Modify internal type" 2020-07-17 RCSB 9YW "Modify linking type" 2020-07-17 RCSB 9YW "Modify atom id" 2020-07-17 RCSB 9YW "Modify component atom id" 2020-07-17 RCSB 9YW "Modify leaving atom flag" 2020-07-17 RCSB ##