data_BQY # _chem_comp.id BQY _chem_comp.name "2-methoxyphenyl beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H18 O7" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms ;o-methoxyphenyl beta-galactoside; OMPG; 2-methoxyphenyl beta-D-galactoside; 2-methoxyphenyl D-galactoside; 2-methoxyphenyl galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-23 _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 BQY _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 6ARN _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 BQY C10 C10 C 0 1 Y N N 23.573 26.847 131.467 3.950 1.656 -0.686 C10 BQY 1 BQY C2 C15 C 0 1 N N R 22.138 21.257 128.559 -1.543 -1.562 -0.219 C2 BQY 2 BQY C3 C17 C 0 1 N N S 22.152 20.909 127.110 -2.925 -1.073 -0.662 C3 BQY 3 BQY O6 O01 O 0 1 N N N 19.434 24.384 126.491 -1.535 3.527 0.352 O6 BQY 4 BQY C6 C02 C 0 1 N N N 20.688 24.310 125.907 -2.489 2.512 0.669 C6 BQY 5 BQY C5 C03 C 0 1 N N R 21.577 23.275 126.651 -2.181 1.251 -0.141 C5 BQY 6 BQY O5 O04 O 0 1 N N N 21.502 23.521 127.997 -0.916 0.722 0.264 O5 BQY 7 BQY C1 C05 C 0 1 N N S 22.432 22.741 128.709 -0.518 -0.449 -0.452 C1 BQY 8 BQY O1 O06 O 0 1 N N N 22.301 23.042 130.089 0.764 -0.877 0.010 O1 BQY 9 BQY C07 C07 C 0 1 Y N N 22.780 24.363 130.494 1.814 -0.043 -0.219 C07 BQY 10 BQY C08 C08 C 0 1 Y N N 23.531 25.203 129.687 1.615 1.156 -0.884 C08 BQY 11 BQY C09 C09 C 0 1 Y N N 23.932 26.452 130.179 2.682 2.005 -1.112 C09 BQY 12 BQY C11 C11 C 0 1 Y N N 22.818 26.014 132.265 4.157 0.456 -0.031 C11 BQY 13 BQY C12 C12 C 0 1 Y N N 22.414 24.770 131.767 3.091 -0.397 0.205 C12 BQY 14 BQY O13 O13 O 0 1 N N N 21.642 23.887 132.539 3.291 -1.573 0.858 O13 BQY 15 BQY C14 C14 C 0 1 N N N 20.698 24.465 133.403 4.629 -1.870 1.263 C14 BQY 16 BQY O2 O16 O 0 1 N N N 23.137 20.503 129.198 -1.178 -2.715 -0.980 O2 BQY 17 BQY O3 O18 O 0 1 N N N 21.836 19.506 126.953 -3.901 -2.080 -0.381 O3 BQY 18 BQY C4 C19 C 0 1 N N R 21.183 21.816 126.381 -3.272 0.206 0.105 C4 BQY 19 BQY O4 O20 O 0 1 N N N 19.872 21.520 126.854 -3.352 -0.081 1.503 O4 BQY 20 BQY H101 H101 H 0 0 N N N 23.888 27.810 131.841 4.782 2.320 -0.870 H101 BQY 21 BQY H2 H151 H 0 1 N N N 21.147 21.038 128.984 -1.568 -1.818 0.841 H2 BQY 22 BQY H3 H171 H 0 1 N N N 23.162 21.097 126.716 -2.913 -0.866 -1.732 H3 BQY 23 BQY HO6 H011 H 0 1 N Y N 18.904 25.020 126.025 -1.669 4.357 0.830 HO6 BQY 24 BQY H61 H021 H 0 1 N N N 20.580 24.004 124.856 -2.434 2.282 1.733 H61 BQY 25 BQY H62 H022 H 0 1 N N N 21.168 25.299 125.954 -3.490 2.865 0.424 H62 BQY 26 BQY H5 H031 H 0 1 N N N 22.611 23.414 126.301 -2.148 1.500 -1.202 H5 BQY 27 BQY H1 H051 H 0 1 N N N 23.457 22.943 128.364 -0.463 -0.223 -1.517 H1 BQY 28 BQY H081 H081 H 0 0 N N N 23.805 24.898 128.688 0.625 1.431 -1.217 H081 BQY 29 BQY H091 H091 H 0 0 N N N 24.521 27.111 129.559 2.524 2.943 -1.623 H091 BQY 30 BQY H111 H111 H 0 0 N N N 22.541 26.318 133.264 5.149 0.184 0.296 H111 BQY 31 BQY H141 H141 H 0 0 N N N 20.163 23.672 133.946 5.274 -1.909 0.386 H141 BQY 32 BQY H142 H142 H 0 0 N N N 21.212 25.120 134.122 4.984 -1.095 1.941 H142 BQY 33 BQY H143 H143 H 0 0 N N N 19.979 25.057 132.817 4.649 -2.835 1.771 H143 BQY 34 BQY HO2 H161 H 0 1 N Y N 23.146 20.710 130.125 -0.309 -3.076 -0.755 HO2 BQY 35 BQY HO3 H181 H 0 1 N Y N 22.471 18.983 127.428 -3.738 -2.921 -0.831 HO3 BQY 36 BQY H4 H191 H 0 1 N N N 21.253 21.623 125.300 -4.231 0.592 -0.243 H4 BQY 37 BQY HO4 H201 H 0 1 N Y N 19.666 20.611 126.669 -4.025 -0.736 1.732 HO4 BQY 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 BQY C6 O6 SING N N 1 BQY C6 C5 SING N N 2 BQY C4 C5 SING N N 3 BQY C4 O4 SING N N 4 BQY C4 C3 SING N N 5 BQY C5 O5 SING N N 6 BQY O3 C3 SING N N 7 BQY C3 C2 SING N N 8 BQY O5 C1 SING N N 9 BQY C2 C1 SING N N 10 BQY C2 O2 SING N N 11 BQY C1 O1 SING N N 12 BQY C08 C09 DOUB Y N 13 BQY C08 C07 SING Y N 14 BQY O1 C07 SING N N 15 BQY C09 C10 SING Y N 16 BQY C07 C12 DOUB Y N 17 BQY C10 C11 DOUB Y N 18 BQY C12 C11 SING Y N 19 BQY C12 O13 SING N N 20 BQY O13 C14 SING N N 21 BQY C10 H101 SING N N 22 BQY C2 H2 SING N N 23 BQY C3 H3 SING N N 24 BQY O6 HO6 SING N N 25 BQY C6 H61 SING N N 26 BQY C6 H62 SING N N 27 BQY C5 H5 SING N N 28 BQY C1 H1 SING N N 29 BQY C08 H081 SING N N 30 BQY C09 H091 SING N N 31 BQY C11 H111 SING N N 32 BQY C14 H141 SING N N 33 BQY C14 H142 SING N N 34 BQY C14 H143 SING N N 35 BQY O2 HO2 SING N N 36 BQY O3 HO3 SING N N 37 BQY C4 H4 SING N N 38 BQY O4 HO4 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 BQY SMILES ACDLabs 12.01 "c2cc(c(OC1C(O)C(O)C(C(CO)O1)O)cc2)OC" BQY InChI InChI 1.03 "InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13-/m1/s1" BQY InChIKey InChI 1.03 WBZPEZUBVIAKKS-KSSYENDESA-N BQY SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O" BQY SMILES CACTVS 3.385 "COc1ccccc1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" BQY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O" BQY SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1OC2C(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 BQY "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxyphenyl beta-D-galactopyranoside" BQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id BQY _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 BQY C6 GAL C6 "Carbohydrate core" 2 BQY C5 GAL C5 "Carbohydrate core" 3 BQY C1 GAL C1 "Carbohydrate core" 4 BQY C2 GAL C2 "Carbohydrate core" 5 BQY C3 GAL C3 "Carbohydrate core" 6 BQY C4 GAL C4 "Carbohydrate core" 7 BQY O6 GAL O6 "Carbohydrate core" 8 BQY O5 GAL O5 "Carbohydrate core" 9 BQY O1 GAL O1 "Carbohydrate core" 10 BQY O2 GAL O2 "Carbohydrate core" 11 BQY O3 GAL O3 "Carbohydrate core" 12 BQY O4 GAL O4 "Carbohydrate core" 13 BQY HO6 GAL HO6 "Carbohydrate core" 14 BQY H61 GAL H61 "Carbohydrate core" 15 BQY H62 GAL H62 "Carbohydrate core" 16 BQY H5 GAL H5 "Carbohydrate core" 17 BQY H1 GAL H1 "Carbohydrate core" 18 BQY H2 GAL H2 "Carbohydrate core" 19 BQY HO2 GAL HO2 "Carbohydrate core" 20 BQY H3 GAL H3 "Carbohydrate core" 21 BQY HO3 GAL HO3 "Carbohydrate core" 22 BQY H4 GAL H4 "Carbohydrate core" 23 BQY HO4 GAL HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQY "Create component" 2017-08-23 RCSB BQY "Initial release" 2018-02-28 RCSB BQY "Modify synonyms" 2020-05-26 PDBE BQY "Other modification" 2020-07-03 RCSB BQY "Modify parent residue" 2020-07-17 RCSB BQY "Modify synonyms" 2020-07-17 RCSB BQY "Modify internal type" 2020-07-17 RCSB BQY "Modify linking type" 2020-07-17 RCSB BQY "Modify atom id" 2020-07-17 RCSB BQY "Modify component atom id" 2020-07-17 RCSB BQY "Modify leaving atom flag" 2020-07-17 RCSB # # 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 BQY "CARBOHYDRATE ISOMER" D PDB ? BQY "CARBOHYDRATE RING" pyranose PDB ? BQY "CARBOHYDRATE ANOMER" beta PDB ? BQY "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # 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 BQY "o-methoxyphenyl beta-galactoside" PDB ? 2 BQY OMPG PDB ? 3 BQY "2-methoxyphenyl beta-D-galactoside" PDB ? 4 BQY "2-methoxyphenyl D-galactoside" PDB ? 5 BQY "2-methoxyphenyl galactoside" PDB ? ##