data_A1Q # _chem_comp.id A1Q _chem_comp.name "methyl L-glycero-alpha-D-manno-heptopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 O7" _chem_comp.mon_nstd_parent_comp_id GMH _chem_comp.pdbx_synonyms ;ALPHA-METHYL HEPTOPYRANOSE; methyl L-glycero-alpha-D-manno-heptoside; methyl L-glycero-D-manno-heptoside; methyl L-glycero-manno-heptoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-26 _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 224.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1Q _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 4AOC _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 A1Q "ALPHA-METHYL HEPTOPYRANOSE" PDB ? 2 A1Q "methyl L-glycero-alpha-D-manno-heptoside" PDB ? 3 A1Q "methyl L-glycero-D-manno-heptoside" PDB ? 4 A1Q "methyl L-glycero-manno-heptoside" 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 A1Q C1 C1 C 0 1 N N S 6.118 30.316 15.438 1.048 1.441 0.512 C1 A1Q 1 A1Q O7 O7 O 0 1 N N N 10.374 27.535 13.808 -4.277 -0.056 0.044 O7 A1Q 2 A1Q O1 O1 O 0 1 N N N 6.918 31.266 14.716 1.123 2.120 -0.744 O1 A1Q 3 A1Q C2 C2 C 0 1 N N S 5.916 30.802 16.886 2.133 0.363 0.575 C2 A1Q 4 A1Q O2 O2 O 0 1 N N N 4.888 30.038 17.522 2.093 -0.281 1.850 O2 A1Q 5 A1Q C3 C3 C 0 1 N N S 7.199 30.704 17.722 1.881 -0.670 -0.528 C3 A1Q 6 A1Q O3 O3 O 0 1 N N N 6.957 30.897 19.124 2.847 -1.719 -0.430 O3 A1Q 7 A1Q C4 C4 C 0 1 N N S 7.857 29.348 17.522 0.474 -1.251 -0.356 C4 A1Q 8 A1Q O4 O4 O 0 1 N N N 9.102 29.291 18.218 0.201 -2.162 -1.422 O4 A1Q 9 A1Q C5 C5 C 0 1 N N R 8.050 29.186 16.043 -0.547 -0.111 -0.384 C5 A1Q 10 A1Q O5 O5 O 0 1 N N N 6.767 29.051 15.432 -0.237 0.830 0.647 O5 A1Q 11 A1Q C6 C6 C 0 1 N N S 8.913 28.007 15.663 -1.950 -0.676 -0.153 C6 A1Q 12 A1Q O6 O6 O 0 1 N N N 8.236 26.753 15.923 -1.966 -1.428 1.062 O6 A1Q 13 A1Q C7 C7 C 0 1 N N N 9.237 28.283 14.187 -2.954 0.474 -0.055 C7 A1Q 14 A1Q C8 C8 C 0 1 N N N 6.916 31.046 13.305 0.307 3.290 -0.822 C8 A1Q 15 A1Q HO7 H7 H 0 1 N Y N 10.575 27.705 12.895 -4.967 0.619 0.109 HO7 A1Q 16 A1Q H71 H71C H 0 1 N N N 9.441 29.355 14.050 -2.878 1.099 -0.945 H71 A1Q 17 A1Q H72 H72C H 0 1 N N N 8.380 27.990 13.562 -2.735 1.073 0.829 H72 A1Q 18 A1Q H6 H6 H 0 1 N N N 9.848 28.050 16.240 -2.221 -1.325 -0.985 H6 A1Q 19 A1Q HO6 HA H 0 1 N Y N 8.076 26.666 16.855 -1.734 -0.912 1.847 HO6 A1Q 20 A1Q H5 H5 H 0 1 N N N 8.534 30.097 15.661 -0.510 0.387 -1.353 H5 A1Q 21 A1Q H4 H4 H 0 1 N N N 7.179 28.563 17.888 0.410 -1.775 0.597 H4 A1Q 22 A1Q H1 H1 H 0 1 N N N 5.130 30.230 14.963 1.198 2.155 1.321 H1 A1Q 23 A1Q H3 H3 H 0 1 N N N 7.895 31.477 17.365 1.962 -0.189 -1.503 H3 A1Q 24 A1Q HO3 HB H 0 1 N Y N 6.546 31.742 19.261 3.762 -1.421 -0.523 HO3 A1Q 25 A1Q H2 H2 H 0 1 N N N 5.615 31.859 16.849 3.111 0.822 0.429 H2 A1Q 26 A1Q HO2 HC H 0 1 N Y N 4.089 30.093 17.011 2.240 0.316 2.597 HO2 A1Q 27 A1Q H81C H81C H 0 0 N N N 7.544 31.804 12.814 -0.737 3.016 -0.666 H81C A1Q 28 A1Q H82C H82C H 0 0 N N N 7.315 30.044 13.090 0.615 3.999 -0.053 H82C A1Q 29 A1Q H83C H83C H 0 0 N N N 5.887 31.120 12.924 0.420 3.747 -1.804 H83C A1Q 30 A1Q HO4 H4O H 0 1 N Y N 8.950 29.396 19.150 0.813 -2.909 -1.468 HO4 A1Q 31 # # 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 A1Q O7 C7 SING N N 1 A1Q C7 C6 SING N N 2 A1Q C6 O6 SING N N 3 A1Q C6 C5 SING N N 4 A1Q C5 O5 SING N N 5 A1Q C5 C4 SING N N 6 A1Q O5 C1 SING N N 7 A1Q C4 O4 SING N N 8 A1Q C4 C3 SING N N 9 A1Q C3 O3 SING N N 10 A1Q C3 C2 SING N N 11 A1Q C2 O2 SING N N 12 A1Q C2 C1 SING N N 13 A1Q C1 O1 SING N N 14 A1Q O1 C8 SING N N 15 A1Q O7 HO7 SING N N 16 A1Q C7 H71 SING N N 17 A1Q C7 H72 SING N N 18 A1Q C6 H6 SING N N 19 A1Q O6 HO6 SING N N 20 A1Q C5 H5 SING N N 21 A1Q C4 H4 SING N N 22 A1Q C1 H1 SING N N 23 A1Q C3 H3 SING N N 24 A1Q O3 HO3 SING N N 25 A1Q C2 H2 SING N N 26 A1Q O2 HO2 SING N N 27 A1Q C8 H81C SING N N 28 A1Q C8 H82C SING N N 29 A1Q C8 H83C SING N N 30 A1Q O4 HO4 SING N N 31 # # 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 A1Q SMILES ACDLabs 12.01 "OC1C(O)C(O)C(OC1OC)C(O)CO" A1Q InChI InChI 1.03 "InChI=1S/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5-,6-,7+,8-/m0/s1" A1Q InChIKey InChI 1.03 GJUAFBSAJCBGRU-IHKZFYOVSA-N A1Q SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O" A1Q SMILES CACTVS 3.385 "CO[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O" A1Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O" A1Q SMILES "OpenEye OEToolkits" 1.9.2 "COC1C(C(C(C(O1)C(CO)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 A1Q "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranoside" A1Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4S,5S,6S)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-6-methoxy-oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id A1Q _pdbx_chem_comp_related.related_comp_id GMH _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 A1Q C1 GMH C1 "Carbohydrate core" 2 A1Q C2 GMH C2 "Carbohydrate core" 3 A1Q C3 GMH C3 "Carbohydrate core" 4 A1Q C4 GMH C4 "Carbohydrate core" 5 A1Q C5 GMH C5 "Carbohydrate core" 6 A1Q C6 GMH C6 "Carbohydrate core" 7 A1Q C7 GMH C7 "Carbohydrate core" 8 A1Q O1 GMH O1 "Carbohydrate core" 9 A1Q O2 GMH O2 "Carbohydrate core" 10 A1Q O3 GMH O3 "Carbohydrate core" 11 A1Q O4 GMH O4 "Carbohydrate core" 12 A1Q O5 GMH O5 "Carbohydrate core" 13 A1Q O6 GMH O6 "Carbohydrate core" 14 A1Q O7 GMH O7 "Carbohydrate core" 15 A1Q H1 GMH H1 "Carbohydrate core" 16 A1Q H2 GMH H2 "Carbohydrate core" 17 A1Q H3 GMH H3 "Carbohydrate core" 18 A1Q H4 GMH H4 "Carbohydrate core" 19 A1Q HO4 GMH HO4 "Carbohydrate core" 20 A1Q H5 GMH H5 "Carbohydrate core" 21 A1Q H6 GMH H6 "Carbohydrate core" 22 A1Q HO7 GMH HO7 "Carbohydrate core" 23 A1Q H71 GMH H71 "Carbohydrate core" 24 A1Q H72 GMH H72 "Carbohydrate core" 25 A1Q HO6 GMH HO6 "Carbohydrate core" 26 A1Q HO3 GMH HO3 "Carbohydrate core" 27 A1Q HO2 GMH 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 A1Q "CARBOHYDRATE ISOMER" D PDB ? A1Q "CARBOHYDRATE RING" pyranose PDB ? A1Q "CARBOHYDRATE ANOMER" alpha PDB ? A1Q "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 A1Q "Create component" 2012-03-26 EBI A1Q "Modify linking type" 2012-04-03 EBI A1Q "Modify internal type" 2012-04-03 EBI A1Q "Modify descriptor" 2014-09-05 RCSB A1Q "Other modification" 2020-07-03 RCSB A1Q "Modify parent residue" 2020-07-17 RCSB A1Q "Modify synonyms" 2020-07-17 RCSB A1Q "Modify linking type" 2020-07-17 RCSB A1Q "Modify atom id" 2020-07-17 RCSB A1Q "Modify component atom id" 2020-07-17 RCSB A1Q "Modify leaving atom flag" 2020-07-17 RCSB ##