data_MAG # _chem_comp.id MAG _chem_comp.name "methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O6" _chem_comp.mon_nstd_parent_comp_id NAG _chem_comp.pdbx_synonyms ;BETA-METHYL-N-ACETYL-D-GLUCOSAMINE; methyl 2-acetamido-2-deoxy-beta-D-glucoside; methyl 2-acetamido-2-deoxy-D-glucoside; methyl 2-acetamido-2-deoxy-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 1NA _chem_comp.formula_weight 235.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MAG _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 1GSL _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 MAG BETA-METHYL-N-ACETYL-D-GLUCOSAMINE PDB ? 2 MAG "methyl 2-acetamido-2-deoxy-beta-D-glucoside" PDB ? 3 MAG "methyl 2-acetamido-2-deoxy-D-glucoside" PDB ? 4 MAG "methyl 2-acetamido-2-deoxy-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 MAG C1 C1 C 0 1 N N R 31.488 12.505 35.175 0.887 -0.306 0.119 C1 MAG 1 MAG C2 C2 C 0 1 N N R 32.511 13.557 34.750 -0.431 0.126 0.764 C2 MAG 2 MAG C3 C3 C 0 1 N N R 31.924 14.406 33.611 -1.593 -0.303 -0.138 C3 MAG 3 MAG C4 C4 C 0 1 N N S 31.598 13.464 32.438 -1.346 0.245 -1.548 C4 MAG 4 MAG C5 C5 C 0 1 N N R 30.636 12.351 32.926 0.042 -0.195 -2.018 C5 MAG 5 MAG C6 C6 C 0 1 N N N 30.368 11.296 31.862 0.284 0.320 -3.438 C6 MAG 6 MAG C7 C7 C 0 1 N N N 34.153 14.454 36.302 -0.098 0.107 3.178 C7 MAG 7 MAG C8 C8 C 0 1 N N N 35.212 13.639 35.567 -0.239 -0.548 4.527 C8 MAG 8 MAG N2 N2 N 0 1 N N N 32.886 14.385 35.883 -0.568 -0.510 2.076 N2 MAG 9 MAG O1 O1 O 0 1 N N N 31.879 11.638 36.189 1.975 0.060 0.970 O1 MAG 10 MAG O3 O3 O 0 1 N N N 32.892 15.393 33.182 -2.820 0.222 0.371 O3 MAG 11 MAG O4 O4 O 0 1 N N N 30.991 14.221 31.357 -2.337 -0.263 -2.442 O4 MAG 12 MAG O5 O5 O 0 1 N N N 31.194 11.646 34.064 1.038 0.333 -1.145 O5 MAG 13 MAG O6 O6 O 0 1 N N N 31.569 10.630 31.490 1.576 -0.096 -3.882 O6 MAG 14 MAG O7 O7 O 0 1 N N N 34.475 15.167 37.253 0.437 1.191 3.083 O7 MAG 15 MAG CM CM C 0 1 N N N 32.981 10.748 35.898 3.172 -0.371 0.320 CM MAG 16 MAG H1 H1 H 0 1 N N N 30.632 13.116 35.545 0.884 -1.387 -0.019 H1 MAG 17 MAG H2 H2 H 0 1 N N N 33.434 13.052 34.380 -0.442 1.210 0.882 H2 MAG 18 MAG H3 H3 H 0 1 N N N 31.005 14.934 33.958 -1.647 -1.391 -0.173 H3 MAG 19 MAG H4 H4 H 0 1 N N N 32.535 12.993 32.060 -1.395 1.334 -1.530 H4 MAG 20 MAG H5 H5 H 0 1 N N N 29.688 12.877 33.187 0.097 -1.284 -2.014 H5 MAG 21 MAG H61 H61 H 0 1 N N N 29.581 10.575 32.186 -0.477 -0.083 -4.106 H61 MAG 22 MAG H62 H62 H 0 1 N N N 29.846 11.728 30.976 0.231 1.408 -3.443 H62 MAG 23 MAG H81 H81 H 0 1 N N N 36.269 13.696 35.916 0.195 0.095 5.291 H81 MAG 24 MAG H82 H82 H 0 1 N N N 34.895 12.570 35.547 -1.295 -0.708 4.745 H82 MAG 25 MAG H83 H83 H 0 1 N N N 35.175 13.894 34.482 0.279 -1.506 4.521 H83 MAG 26 MAG HN2 HN2 H 0 1 N N N 32.222 14.949 36.413 -0.996 -1.377 2.151 HN2 MAG 27 MAG HO3 HO3 H 0 1 N Y N 32.529 15.917 32.478 -3.519 -0.062 -0.233 HO3 MAG 28 MAG HO4 HO4 H 0 1 N Y N 30.789 13.639 30.633 -2.140 0.100 -3.315 HO4 MAG 29 MAG HO6 HO6 H 0 1 N Y N 31.401 9.971 30.825 1.688 0.248 -4.779 HO6 MAG 30 MAG HM1 HM1 H 0 1 N N N 33.294 10.052 36.711 4.033 -0.111 0.935 HM1 MAG 31 MAG HM2 HM2 H 0 1 N N N 32.755 10.164 34.974 3.139 -1.451 0.178 HM2 MAG 32 MAG HM3 HM3 H 0 1 N N N 33.860 11.342 35.555 3.256 0.120 -0.649 HM3 MAG 33 # # 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 MAG C1 C2 SING N N 1 MAG C1 O1 SING N N 2 MAG C1 O5 SING N N 3 MAG C1 H1 SING N N 4 MAG C2 C3 SING N N 5 MAG C2 N2 SING N N 6 MAG C2 H2 SING N N 7 MAG C3 C4 SING N N 8 MAG C3 O3 SING N N 9 MAG C3 H3 SING N N 10 MAG C4 C5 SING N N 11 MAG C4 O4 SING N N 12 MAG C4 H4 SING N N 13 MAG C5 C6 SING N N 14 MAG C5 O5 SING N N 15 MAG C5 H5 SING N N 16 MAG C6 O6 SING N N 17 MAG C6 H61 SING N N 18 MAG C6 H62 SING N N 19 MAG C7 C8 SING N N 20 MAG C7 N2 SING N N 21 MAG C7 O7 DOUB N N 22 MAG C8 H81 SING N N 23 MAG C8 H82 SING N N 24 MAG C8 H83 SING N N 25 MAG N2 HN2 SING N N 26 MAG O1 CM SING N N 27 MAG O3 HO3 SING N N 28 MAG O4 HO4 SING N N 29 MAG O6 HO6 SING N N 30 MAG CM HM1 SING N N 31 MAG CM HM2 SING N N 32 MAG CM HM3 SING N N 33 # # 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 MAG SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1OC)CO)C" MAG SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" MAG SMILES CACTVS 3.341 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" MAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O" MAG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1OC)CO)O)O" MAG InChI InChI 1.03 "InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1" MAG InChIKey InChI 1.03 ZEVOCXOZYFLVKN-JGKVKWKGSA-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 MAG "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside" MAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide" MAG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAc[1Me]b MAG "COMMON NAME" GMML 1.0 1-methyl-N-acetyl-b-D-glucopyranose MAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-methyl-N-acetyl-D-glucosamine # _pdbx_chem_comp_related.comp_id MAG _pdbx_chem_comp_related.related_comp_id NAG _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 MAG C1 NAG C1 "Carbohydrate core" 2 MAG C2 NAG C2 "Carbohydrate core" 3 MAG C3 NAG C3 "Carbohydrate core" 4 MAG C4 NAG C4 "Carbohydrate core" 5 MAG C5 NAG C5 "Carbohydrate core" 6 MAG C6 NAG C6 "Carbohydrate core" 7 MAG C7 NAG C7 "Carbohydrate core" 8 MAG C8 NAG C8 "Carbohydrate core" 9 MAG N2 NAG N2 "Carbohydrate core" 10 MAG O1 NAG O1 "Carbohydrate core" 11 MAG O3 NAG O3 "Carbohydrate core" 12 MAG O4 NAG O4 "Carbohydrate core" 13 MAG O5 NAG O5 "Carbohydrate core" 14 MAG O6 NAG O6 "Carbohydrate core" 15 MAG O7 NAG O7 "Carbohydrate core" 16 MAG H1 NAG H1 "Carbohydrate core" 17 MAG H2 NAG H2 "Carbohydrate core" 18 MAG H3 NAG H3 "Carbohydrate core" 19 MAG H4 NAG H4 "Carbohydrate core" 20 MAG H5 NAG H5 "Carbohydrate core" 21 MAG H61 NAG H61 "Carbohydrate core" 22 MAG H62 NAG H62 "Carbohydrate core" 23 MAG H81 NAG H81 "Carbohydrate core" 24 MAG H82 NAG H82 "Carbohydrate core" 25 MAG H83 NAG H83 "Carbohydrate core" 26 MAG HN2 NAG HN2 "Carbohydrate core" 27 MAG HO3 NAG HO3 "Carbohydrate core" 28 MAG HO4 NAG HO4 "Carbohydrate core" 29 MAG HO6 NAG HO6 "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 MAG "CARBOHYDRATE ISOMER" D PDB ? MAG "CARBOHYDRATE RING" pyranose PDB ? MAG "CARBOHYDRATE ANOMER" beta PDB ? MAG "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 MAG "Create component" 1999-07-08 EBI MAG "Modify descriptor" 2011-06-04 RCSB MAG "Other modification" 2020-07-03 RCSB MAG "Modify parent residue" 2020-07-17 RCSB MAG "Modify name" 2020-07-17 RCSB MAG "Modify synonyms" 2020-07-17 RCSB MAG "Modify linking type" 2020-07-17 RCSB MAG "Modify leaving atom flag" 2020-07-17 RCSB ##