data_GYP # _chem_comp.id GYP _chem_comp.name "methyl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O6" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;METHYL-ALPHA-D-GLUCOPYRANOSIDE; ALPHA-METHYL-D-GLUCOPYRANOSIDE; methyl alpha-D-glucoside; methyl D-glucoside; methyl glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-06 _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 194.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HKD _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 GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE PDB ? 2 GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE PDB ? 3 GYP "methyl alpha-D-glucoside" PDB ? 4 GYP "methyl D-glucoside" PDB ? 5 GYP "methyl glucoside" 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 GYP C1 C1 C 0 1 N N S -15.590 48.045 -16.022 1.357 -0.509 -0.363 C1 GYP 1 GYP C2 C2 C 0 1 N N R -14.345 48.282 -15.171 0.448 -0.643 -1.586 C2 GYP 2 GYP C3 C3 C 0 1 N N S -13.260 47.253 -15.486 -0.780 0.250 -1.397 C3 GYP 3 GYP C4 C4 C 0 1 N N S -13.826 45.842 -15.351 -1.437 -0.096 -0.057 C4 GYP 4 GYP C5 C5 C 0 1 N N R -15.123 45.690 -16.144 -0.386 -0.003 1.051 C5 GYP 5 GYP C6 C6 C 0 1 N N N -15.758 44.328 -15.913 -1.041 -0.316 2.398 C6 GYP 6 GYP C7 C7 C 0 1 N N N -16.502 48.222 -18.228 2.592 0.916 0.942 C7 GYP 7 GYP O1 O1 O 0 1 N N N -15.313 48.255 -17.418 1.746 0.856 -0.207 O1 GYP 8 GYP O2 O2 O 0 1 N N N -13.824 49.602 -15.390 1.159 -0.238 -2.757 O2 GYP 9 GYP O3 O3 O 0 1 N N N -12.153 47.434 -14.587 -1.710 0.025 -2.459 O3 GYP 10 GYP O4 O4 O 0 1 N N N -12.863 44.916 -15.865 -2.497 0.823 0.210 O4 GYP 11 GYP O5 O5 O 0 1 N N N -16.068 46.711 -15.800 0.660 -0.940 0.804 O5 GYP 12 GYP O6 O6 O 0 1 N N N -16.269 44.257 -14.580 -0.063 -0.223 3.436 O6 GYP 13 GYP H1 H1 H 0 1 N N N -16.365 48.767 -15.726 2.245 -1.126 -0.502 H1 GYP 14 GYP H2 H2 H 0 1 N N N -14.641 48.178 -14.117 0.131 -1.681 -1.693 H2 GYP 15 GYP H3 H3 H 0 1 N N N -12.911 47.394 -16.520 -0.474 1.297 -1.395 H3 GYP 16 GYP H4 H4 H 0 1 N N N -14.040 45.646 -14.290 -1.836 -1.110 -0.097 H4 GYP 17 GYP H5 H5 H 0 1 N N N -14.857 45.788 -17.207 0.026 1.004 1.075 H5 GYP 18 GYP H61 H6C1 H 0 1 N N N -16.580 44.181 -16.629 -1.841 0.398 2.588 H61 GYP 19 GYP H62 H6C2 H 0 1 N N N -15.001 43.543 -16.056 -1.453 -1.325 2.376 H62 GYP 20 GYP H7C1 H7C1 H 0 0 N N N -16.786 47.177 -18.421 2.916 1.945 1.101 H7C1 GYP 21 GYP H7C2 H7C2 H 0 0 N N N -17.320 48.732 -17.699 2.041 0.569 1.816 H7C2 GYP 22 GYP H7C3 H7C3 H 0 0 N N N -16.309 48.732 -19.183 3.464 0.281 0.786 H7C3 GYP 23 GYP HO2 HA H 0 1 N Y N -14.574 50.240 -15.496 1.923 -0.825 -2.838 HO2 GYP 24 GYP HO3 HB H 0 1 N Y N -11.807 46.550 -14.306 -1.256 0.255 -3.282 HO3 GYP 25 GYP HO4 HC H 0 1 N Y N -13.173 43.991 -15.699 -3.135 0.732 -0.510 HO4 GYP 26 GYP HO6 H6 H 0 1 N Y N -16.371 43.308 -14.315 -0.516 -0.427 4.266 HO6 GYP 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 GYP C1 C2 SING N N 1 GYP C1 O1 SING N N 2 GYP C1 O5 SING N N 3 GYP C1 H1 SING N N 4 GYP C2 C3 SING N N 5 GYP C2 O2 SING N N 6 GYP C2 H2 SING N N 7 GYP C3 C4 SING N N 8 GYP C3 O3 SING N N 9 GYP C3 H3 SING N N 10 GYP C4 C5 SING N N 11 GYP C4 O4 SING N N 12 GYP C4 H4 SING N N 13 GYP C5 C6 SING N N 14 GYP C5 O5 SING N N 15 GYP C5 H5 SING N N 16 GYP C6 O6 SING N N 17 GYP C6 H61 SING N N 18 GYP C6 H62 SING N N 19 GYP C7 O1 SING N N 20 GYP C7 H7C1 SING N N 21 GYP C7 H7C2 SING N N 22 GYP C7 H7C3 SING N N 23 GYP O2 HO2 SING N N 24 GYP O3 HO3 SING N N 25 GYP O4 HO4 SING N N 26 GYP O6 HO6 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 GYP SMILES ACDLabs 10.04 "OC1C(O)C(O)C(OC1OC)CO" GYP SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" GYP SMILES CACTVS 3.341 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" GYP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" GYP SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(C(C(C(O1)CO)O)O)O" GYP InChI InChI 1.03 "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1" GYP InChIKey InChI 1.03 HOVAGTYPODGVJG-ZFYZTMLRSA-N # # 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 GYP "SYSTEMATIC NAME" ACDLabs 10.04 "methyl alpha-D-glucopyranoside" GYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol" GYP "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcp[1Me]a GYP "COMMON NAME" GMML 1.0 1-methyl-a-D-glucopyranose GYP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 methyl-a-D-glucopyranoside # _pdbx_chem_comp_related.comp_id GYP _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 GYP C1 GLC C1 "Carbohydrate core" 2 GYP C2 GLC C2 "Carbohydrate core" 3 GYP C3 GLC C3 "Carbohydrate core" 4 GYP C4 GLC C4 "Carbohydrate core" 5 GYP C5 GLC C5 "Carbohydrate core" 6 GYP C6 GLC C6 "Carbohydrate core" 7 GYP O1 GLC O1 "Carbohydrate core" 8 GYP O2 GLC O2 "Carbohydrate core" 9 GYP O3 GLC O3 "Carbohydrate core" 10 GYP O4 GLC O4 "Carbohydrate core" 11 GYP O5 GLC O5 "Carbohydrate core" 12 GYP O6 GLC O6 "Carbohydrate core" 13 GYP H1 GLC H1 "Carbohydrate core" 14 GYP H2 GLC H2 "Carbohydrate core" 15 GYP H3 GLC H3 "Carbohydrate core" 16 GYP H4 GLC H4 "Carbohydrate core" 17 GYP H5 GLC H5 "Carbohydrate core" 18 GYP HO6 GLC HO6 "Carbohydrate core" 19 GYP H61 GLC H61 "Carbohydrate core" 20 GYP H62 GLC H62 "Carbohydrate core" 21 GYP HO2 GLC HO2 "Carbohydrate core" 22 GYP HO3 GLC HO3 "Carbohydrate core" 23 GYP HO4 GLC HO4 "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 GYP "CARBOHYDRATE ISOMER" D PDB ? GYP "CARBOHYDRATE RING" pyranose PDB ? GYP "CARBOHYDRATE ANOMER" alpha PDB ? GYP "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 GYP "Create component" 2003-03-06 EBI GYP "Modify descriptor" 2011-06-04 RCSB GYP "Other modification" 2020-07-03 RCSB GYP "Modify parent residue" 2020-07-17 RCSB GYP "Modify name" 2020-07-17 RCSB GYP "Modify synonyms" 2020-07-17 RCSB GYP "Modify linking type" 2020-07-17 RCSB GYP "Modify atom id" 2020-07-17 RCSB GYP "Modify component atom id" 2020-07-17 RCSB GYP "Modify leaving atom flag" 2020-07-17 RCSB ##