data_9QG # _chem_comp.id 9QG _chem_comp.name "methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 O8" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms ;methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactoside; methyl 3-O-[(1R)-1-carboxyethyl]-D-galactoside; methyl 3-O-[(1R)-1-carboxyethyl]-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-25 _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 266.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9QG _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 5VWG _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 9QG "methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactoside" PDB ? 2 9QG "methyl 3-O-[(1R)-1-carboxyethyl]-D-galactoside" PDB ? 3 9QG "methyl 3-O-[(1R)-1-carboxyethyl]-galactoside" 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 9QG O1 O1 O 0 1 N N N 1.652 -0.685 -3.577 -2.009 -2.524 -0.322 O1 9QG 1 9QG O5 O5 O 0 1 N N N 2.717 -1.805 -5.321 -2.455 -0.240 -0.142 O5 9QG 2 9QG C6 C6 C 0 1 N N N 3.809 -3.174 -6.952 -3.147 2.074 -0.064 C6 9QG 3 9QG O6 O6 O 0 1 N N N 3.098 -4.401 -6.854 -4.427 1.755 0.485 O6 9QG 4 9QG C1 C1 C 0 1 N N R 1.787 -0.764 -5.000 -1.570 -1.291 0.252 C1 9QG 5 9QG C2 C2 C 0 1 N N R 2.286 0.579 -5.547 -0.155 -0.975 -0.239 C2 9QG 6 9QG C3 C3 C 0 1 N N S 2.577 0.518 -7.055 0.285 0.377 0.332 C3 9QG 7 9QG C4 C4 C 0 1 N N S 3.386 -0.744 -7.410 -0.727 1.448 -0.084 C4 9QG 8 9QG C5 C5 C 0 1 N N R 2.856 -2.009 -6.727 -2.121 1.039 0.400 C5 9QG 9 9QG O2 O2 O 0 1 N N N 1.313 1.593 -5.259 0.743 -1.995 0.204 O2 9QG 10 9QG O3 O3 O 0 1 N N N 3.324 1.675 -7.470 1.577 0.714 -0.177 O3 9QG 11 9QG O4 O4 O 0 1 N N N 4.774 -0.605 -7.050 -0.734 1.572 -1.508 O4 9QG 12 9QG OAR OAR O 0 1 N N N 1.189 1.951 -9.982 4.962 -0.580 0.276 OAR 9QG 13 9QG CAP CAP C 0 1 N N N 2.387 2.213 -9.707 3.855 -0.031 -0.250 CAP 9QG 14 9QG OAQ OAQ O 0 1 N N N 3.308 2.110 -10.557 3.816 0.243 -1.426 OAQ 9QG 15 9QG CAM CAM C 0 1 N N R 2.740 2.691 -8.318 2.660 0.242 0.627 CAM 9QG 16 9QG CAN CAN C 0 1 N N N 1.555 3.409 -7.667 3.023 1.304 1.667 CAN 9QG 17 9QG CAO CAO C 0 1 N N N 0.648 -1.554 -3.043 -3.279 -2.969 0.159 CAO 9QG 18 9QG H61 H1 H 0 1 N N N 4.602 -3.149 -6.191 -3.206 2.065 -1.152 H61 9QG 19 9QG H62 H2 H 0 1 N N N 4.258 -3.091 -7.953 -2.843 3.064 0.275 H62 9QG 20 9QG HO6 H3 H 0 1 N Y N 3.696 -5.126 -6.995 -5.128 2.371 0.232 HO6 9QG 21 9QG H1 H4 H 0 1 N N N 0.810 -0.984 -5.455 -1.568 -1.376 1.338 H1 9QG 22 9QG H2 H5 H 0 1 N N N 3.227 0.825 -5.032 -0.148 -0.931 -1.328 H2 9QG 23 9QG H3 H6 H 0 1 N N N 1.619 0.480 -7.594 0.326 0.317 1.420 H3 9QG 24 9QG H4 H7 H 0 1 N N N 3.312 -0.893 -8.497 -0.451 2.403 0.363 H4 9QG 25 9QG H5 H8 H 0 1 N N N 1.880 -2.262 -7.168 -2.126 0.984 1.489 H5 9QG 26 9QG HO2 H9 H 0 1 N Y N 1.146 1.616 -4.324 0.521 -2.880 -0.117 HO2 9QG 27 9QG HO4 H10 H 0 1 N Y N 5.243 -1.398 -7.282 -1.353 2.234 -1.842 HO4 9QG 28 9QG H11 H11 H 0 1 N N N 1.124 1.681 -10.890 5.702 -0.736 -0.326 H11 9QG 29 9QG H12 H12 H 0 1 N N N 3.512 3.463 -8.456 2.363 -0.677 1.133 H12 9QG 30 9QG H13 H13 H 0 1 N N N 1.839 3.746 -6.659 2.159 1.501 2.301 H13 9QG 31 9QG H14 H14 H 0 1 N N N 1.273 4.279 -8.278 3.849 0.944 2.281 H14 9QG 32 9QG H15 H15 H 0 1 N N N 0.702 2.718 -7.596 3.320 2.222 1.161 H15 9QG 33 9QG H16 H16 H 0 1 N N N 0.604 -1.437 -1.950 -3.540 -3.911 -0.325 H16 9QG 34 9QG H17 H17 H 0 1 N N N -0.329 -1.297 -3.479 -3.227 -3.117 1.237 H17 9QG 35 9QG H18 H18 H 0 1 N N N 0.897 -2.597 -3.290 -4.037 -2.220 -0.070 H18 9QG 36 # # 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 9QG OAQ CAP DOUB N N 1 9QG OAR CAP SING N N 2 9QG CAP CAM SING N N 3 9QG CAM CAN SING N N 4 9QG CAM O3 SING N N 5 9QG O3 C3 SING N N 6 9QG C4 C3 SING N N 7 9QG C4 O4 SING N N 8 9QG C4 C5 SING N N 9 9QG C3 C2 SING N N 10 9QG C6 O6 SING N N 11 9QG C6 C5 SING N N 12 9QG C5 O5 SING N N 13 9QG C2 O2 SING N N 14 9QG C2 C1 SING N N 15 9QG O5 C1 SING N N 16 9QG C1 O1 SING N N 17 9QG O1 CAO SING N N 18 9QG C6 H61 SING N N 19 9QG C6 H62 SING N N 20 9QG O6 HO6 SING N N 21 9QG C1 H1 SING N N 22 9QG C2 H2 SING N N 23 9QG C3 H3 SING N N 24 9QG C4 H4 SING N N 25 9QG C5 H5 SING N N 26 9QG O2 HO2 SING N N 27 9QG O4 HO4 SING N N 28 9QG OAR H11 SING N N 29 9QG CAM H12 SING N N 30 9QG CAN H13 SING N N 31 9QG CAN H14 SING N N 32 9QG CAN H15 SING N N 33 9QG CAO H16 SING N N 34 9QG CAO H17 SING N N 35 9QG CAO H18 SING N N 36 # # 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 9QG SMILES ACDLabs 12.01 "O(C)C1OC(CO)C(C(C1O)OC(C(O)=O)C)O" 9QG InChI InChI 1.03 "InChI=1S/C10H18O8/c1-4(9(14)15)17-8-6(12)5(3-11)18-10(16-2)7(8)13/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4-,5-,6+,7-,8+,10-/m1/s1" 9QG InChIKey InChI 1.03 PXMURYZLIUEKLA-BEESJRNYSA-N 9QG SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1O" 9QG SMILES CACTVS 3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1O" 9QG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)OC)CO)O" 9QG SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)OC1C(C(OC(C1O)OC)CO)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 9QG "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside" 9QG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxypropanoic acid" # _pdbx_chem_comp_related.comp_id 9QG _pdbx_chem_comp_related.related_comp_id GAL _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 9QG C1 GAL C1 "Carbohydrate core" 2 9QG C2 GAL C2 "Carbohydrate core" 3 9QG C3 GAL C3 "Carbohydrate core" 4 9QG C4 GAL C4 "Carbohydrate core" 5 9QG C5 GAL C5 "Carbohydrate core" 6 9QG C6 GAL C6 "Carbohydrate core" 7 9QG O1 GAL O1 "Carbohydrate core" 8 9QG O2 GAL O2 "Carbohydrate core" 9 9QG O3 GAL O3 "Carbohydrate core" 10 9QG O4 GAL O4 "Carbohydrate core" 11 9QG O5 GAL O5 "Carbohydrate core" 12 9QG O6 GAL O6 "Carbohydrate core" 13 9QG H61 GAL H61 "Carbohydrate core" 14 9QG HO4 GAL HO4 "Carbohydrate core" 15 9QG H62 GAL H62 "Carbohydrate core" 16 9QG HO6 GAL HO6 "Carbohydrate core" 17 9QG H1 GAL H1 "Carbohydrate core" 18 9QG H2 GAL H2 "Carbohydrate core" 19 9QG H3 GAL H3 "Carbohydrate core" 20 9QG H4 GAL H4 "Carbohydrate core" 21 9QG H5 GAL H5 "Carbohydrate core" 22 9QG HO2 GAL HO2 "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 9QG "CARBOHYDRATE ISOMER" D PDB ? 9QG "CARBOHYDRATE RING" pyranose PDB ? 9QG "CARBOHYDRATE ANOMER" beta PDB ? 9QG "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 9QG "Create component" 2017-05-25 RCSB 9QG "Initial release" 2018-05-23 RCSB 9QG "Other modification" 2020-07-03 RCSB 9QG "Modify parent residue" 2020-07-17 RCSB 9QG "Modify synonyms" 2020-07-17 RCSB 9QG "Modify internal type" 2020-07-17 RCSB 9QG "Modify linking type" 2020-07-17 RCSB 9QG "Modify atom id" 2020-07-17 RCSB 9QG "Modify component atom id" 2020-07-17 RCSB 9QG "Modify leaving atom flag" 2020-07-17 RCSB ##