data_MGC # _chem_comp.id MGC _chem_comp.name "methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O6" _chem_comp.mon_nstd_parent_comp_id A2G _chem_comp.pdbx_synonyms ;ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE; methyl 2-acetamido-2-deoxy-alpha-D-galactoside; methyl 2-acetamido-2-deoxy-D-galactoside; methyl 2-acetamido-2-deoxy-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-02 _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 235.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MGC _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 1UGX _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 MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE PDB ? 2 MGC "methyl 2-acetamido-2-deoxy-alpha-D-galactoside" PDB ? 3 MGC "methyl 2-acetamido-2-deoxy-D-galactoside" PDB ? 4 MGC "methyl 2-acetamido-2-deoxy-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 MGC O6 O6 O 0 1 N N N 32.004 32.635 26.509 -4.017 1.095 0.351 O6 MGC 1 MGC C6 C6 C 0 1 N N N 32.850 33.082 27.550 -3.407 -0.196 0.285 C6 MGC 2 MGC C5 C5 C 0 1 N N R 34.297 32.587 27.410 -1.956 -0.051 -0.178 C5 MGC 3 MGC O5 O5 O 0 1 N N N 34.358 31.097 27.099 -1.214 0.667 0.805 O5 MGC 4 MGC C1 C1 C 0 1 N N S 35.710 30.476 26.957 0.077 0.935 0.261 C1 MGC 5 MGC O1 O1 O 0 1 N N N 36.357 30.495 28.239 -0.066 1.564 -1.014 O1 MGC 6 MGC CM CM C 0 1 N N N 35.725 29.765 29.470 -0.577 2.876 -0.773 CM MGC 7 MGC C2 C2 C 0 1 N N R 36.502 31.250 25.900 0.853 -0.374 0.099 C2 MGC 8 MGC N2 N2 N 0 1 N N N 37.734 30.559 25.866 2.188 -0.091 -0.433 N2 MGC 9 MGC C7 C7 C 0 1 N N N 38.403 30.217 24.730 3.191 0.240 0.404 C7 MGC 10 MGC O7 O7 O 0 1 N N N 37.860 30.138 23.613 2.988 0.302 1.598 O7 MGC 11 MGC C8 C8 C 0 1 N N N 39.888 29.927 24.853 4.564 0.532 -0.144 C8 MGC 12 MGC C3 C3 C 0 1 N N R 36.549 32.735 26.258 0.097 -1.287 -0.872 C3 MGC 13 MGC O3 O3 O 0 1 N N N 37.299 33.392 25.282 0.727 -2.568 -0.919 O3 MGC 14 MGC C4 C4 C 0 1 N N R 35.104 33.352 26.263 -1.345 -1.441 -0.376 C4 MGC 15 MGC O4 O4 O 0 1 N N N 34.537 33.094 24.953 -1.353 -2.148 0.866 O4 MGC 16 MGC HO6 HO6 H 0 1 N Y N 31.119 32.535 26.840 -4.927 0.958 0.646 HO6 MGC 17 MGC H61 H61 H 0 1 N N N 32.454 32.676 28.492 -3.953 -0.820 -0.423 H61 MGC 18 MGC H62 H62 H 0 1 N N N 32.860 34.182 27.537 -3.429 -0.660 1.271 H62 MGC 19 MGC H5 H5 H 0 1 N N N 34.763 32.795 28.385 -1.929 0.494 -1.122 H5 MGC 20 MGC H1 H1 H 0 1 N N N 35.639 29.430 26.624 0.623 1.599 0.933 H1 MGC 21 MGC HM1 HM1 H 0 1 N N N 34.755 30.225 29.711 0.123 3.429 -0.146 HM1 MGC 22 MGC HM2 HM2 H 0 1 N N N 36.399 29.855 30.335 -0.704 3.397 -1.722 HM2 MGC 23 MGC HM3 HM3 H 0 1 N N N 35.577 28.702 29.230 -1.539 2.804 -0.267 HM3 MGC 24 MGC H2 H2 H 0 1 N N N 36.069 31.276 24.889 0.943 -0.867 1.067 H2 MGC 25 MGC HN2 HN2 H 0 1 N N N 38.145 30.302 26.741 2.350 -0.141 -1.388 HN2 MGC 26 MGC H81 H81 H 0 1 N N N 40.033 28.975 25.385 4.553 0.426 -1.228 H81 MGC 27 MGC H82 H82 H 0 1 N N N 40.375 30.739 25.414 4.851 1.550 0.119 H82 MGC 28 MGC H83 H83 H 0 1 N N N 40.333 29.857 23.849 5.282 -0.170 0.282 H83 MGC 29 MGC H3 H3 H 0 1 N N N 36.993 32.851 27.258 0.096 -0.842 -1.867 H3 MGC 30 MGC HO3 HO3 H 0 1 N Y N 36.759 33.541 24.515 0.211 -3.111 -1.531 HO3 MGC 31 MGC H4 H4 H 0 1 N N N 35.080 34.434 26.457 -1.927 -1.993 -1.114 H4 MGC 32 MGC HO4 HO4 H 0 1 N Y N 33.591 33.038 25.022 -2.277 -2.216 1.143 HO4 MGC 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 MGC O6 C6 SING N N 1 MGC O6 HO6 SING N N 2 MGC C6 C5 SING N N 3 MGC C6 H61 SING N N 4 MGC C6 H62 SING N N 5 MGC C5 O5 SING N N 6 MGC C5 C4 SING N N 7 MGC C5 H5 SING N N 8 MGC O5 C1 SING N N 9 MGC C1 O1 SING N N 10 MGC C1 C2 SING N N 11 MGC C1 H1 SING N N 12 MGC O1 CM SING N N 13 MGC CM HM1 SING N N 14 MGC CM HM2 SING N N 15 MGC CM HM3 SING N N 16 MGC C2 N2 SING N N 17 MGC C2 C3 SING N N 18 MGC C2 H2 SING N N 19 MGC N2 C7 SING N N 20 MGC N2 HN2 SING N N 21 MGC C7 O7 DOUB N N 22 MGC C7 C8 SING N N 23 MGC C8 H81 SING N N 24 MGC C8 H82 SING N N 25 MGC C8 H83 SING N N 26 MGC C3 O3 SING N N 27 MGC C3 C4 SING N N 28 MGC C3 H3 SING N N 29 MGC O3 HO3 SING N N 30 MGC C4 O4 SING N N 31 MGC C4 H4 SING N N 32 MGC O4 HO4 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 MGC SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(OC1OC)CO)C" MGC SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O" MGC SMILES CACTVS 3.341 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" MGC 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" MGC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1OC)CO)O)O" MGC 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" MGC InChIKey InChI 1.03 ZEVOCXOZYFLVKN-ZEBDFXRSSA-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 MGC "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranoside" MGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide" MGC "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpNAc[1Me]a MGC "COMMON NAME" GMML 1.0 1-methyl-N-acetyl-a-D-galactopyranose MGC "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-methyl-N-acetyl-D-galactosamine # _pdbx_chem_comp_related.comp_id MGC _pdbx_chem_comp_related.related_comp_id A2G _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 MGC C1 A2G C1 "Carbohydrate core" 2 MGC C2 A2G C2 "Carbohydrate core" 3 MGC C3 A2G C3 "Carbohydrate core" 4 MGC C4 A2G C4 "Carbohydrate core" 5 MGC C5 A2G C5 "Carbohydrate core" 6 MGC C6 A2G C6 "Carbohydrate core" 7 MGC C7 A2G C7 "Carbohydrate core" 8 MGC C8 A2G C8 "Carbohydrate core" 9 MGC N2 A2G N2 "Carbohydrate core" 10 MGC O1 A2G O1 "Carbohydrate core" 11 MGC O3 A2G O3 "Carbohydrate core" 12 MGC O4 A2G O4 "Carbohydrate core" 13 MGC O5 A2G O5 "Carbohydrate core" 14 MGC O6 A2G O6 "Carbohydrate core" 15 MGC O7 A2G O7 "Carbohydrate core" 16 MGC H1 A2G H1 "Carbohydrate core" 17 MGC H2 A2G H2 "Carbohydrate core" 18 MGC H3 A2G H3 "Carbohydrate core" 19 MGC H4 A2G H4 "Carbohydrate core" 20 MGC H5 A2G H5 "Carbohydrate core" 21 MGC H61 A2G H61 "Carbohydrate core" 22 MGC H62 A2G H62 "Carbohydrate core" 23 MGC H81 A2G H81 "Carbohydrate core" 24 MGC H82 A2G H82 "Carbohydrate core" 25 MGC H83 A2G H83 "Carbohydrate core" 26 MGC HN2 A2G HN2 "Carbohydrate core" 27 MGC HO3 A2G HO3 "Carbohydrate core" 28 MGC HO4 A2G HO4 "Carbohydrate core" 29 MGC HO6 A2G 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 MGC "CARBOHYDRATE ISOMER" D PDB ? MGC "CARBOHYDRATE RING" pyranose PDB ? MGC "CARBOHYDRATE ANOMER" alpha PDB ? MGC "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 MGC "Create component" 2003-07-02 RCSB MGC "Modify descriptor" 2011-06-04 RCSB MGC "Other modification" 2020-07-03 RCSB MGC "Modify parent residue" 2020-07-17 RCSB MGC "Modify name" 2020-07-17 RCSB MGC "Modify synonyms" 2020-07-17 RCSB MGC "Modify linking type" 2020-07-17 RCSB MGC "Modify leaving atom flag" 2020-07-17 RCSB ##