data_A2G # _chem_comp.id A2G _chem_comp.name 2-acetamido-2-deoxy-alpha-D-galactopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-acetyl-alpha-D-galactosamine; 2-acetamido-2-deoxy-alpha-D-galactose; 2-acetamido-2-deoxy-D-galactose; 2-acetamido-2-deoxy-galactose; N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE ; _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 ? _chem_comp.formula_weight 221.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2G _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 1D0H _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 A2G N-acetyl-alpha-D-galactosamine PDB ? 2 A2G 2-acetamido-2-deoxy-alpha-D-galactose PDB ? 3 A2G 2-acetamido-2-deoxy-D-galactose PDB ? 4 A2G 2-acetamido-2-deoxy-galactose PDB ? 5 A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE 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 A2G O5 O O 0 1 N N N -5.612 11.751 77.615 -1.252 -1.038 -0.470 O5 A2G 1 A2G C1 C1 C 0 1 N N S -5.734 10.437 77.081 0.092 -1.175 -0.005 C1 A2G 2 A2G O1 O1 O 0 1 N Y N -7.066 10.103 76.864 0.084 -1.632 1.349 O1 A2G 3 A2G C2 C2 C 0 1 N N R -4.970 9.427 77.919 0.798 0.181 -0.082 C2 A2G 4 A2G N2 N2 N 0 1 N N N -5.227 8.059 77.552 2.158 0.055 0.449 N2 A2G 5 A2G C3 C3 C 0 1 N N R -5.269 9.590 79.411 0.016 1.203 0.749 C3 A2G 6 A2G O3 O3 O 0 1 N N N -4.423 8.760 80.199 0.627 2.489 0.624 O3 A2G 7 A2G C4 C4 C 0 1 N N R -5.097 10.998 79.898 -1.425 1.268 0.234 C4 A2G 8 A2G O4 O4 O 0 1 N N N -3.702 11.231 80.050 -1.428 1.730 -1.118 O4 A2G 9 A2G C5 C5 C 0 1 N N R -5.779 12.014 78.997 -2.045 -0.130 0.298 C5 A2G 10 A2G C6 C6 C 0 1 N N N -5.250 13.419 79.214 -3.465 -0.085 -0.271 C6 A2G 11 A2G O6 O6 O 0 1 N N N -6.015 14.280 80.023 -4.085 -1.362 -0.105 O6 A2G 12 A2G C7 C7 C 0 1 N N N -4.545 7.133 76.933 3.158 -0.365 -0.351 C7 A2G 13 A2G O7 O7 O 0 1 N N N -3.358 7.160 76.598 2.932 -0.639 -1.511 O7 A2G 14 A2G C8 C8 C 0 1 N N N -5.417 5.932 76.619 4.556 -0.494 0.195 C8 A2G 15 A2G H1 H1 H 0 1 N N N -5.259 10.414 76.089 0.620 -1.896 -0.629 H1 A2G 16 A2G HO1 HO1 H 0 1 N Y N -7.119 9.224 76.508 -0.350 -2.488 1.472 HO1 A2G 17 A2G H2 H2 H 0 1 N N N -3.911 9.643 77.716 0.841 0.511 -1.120 H2 A2G 18 A2G HN2 HN2 H 0 1 N N N -6.134 7.747 77.835 2.338 0.275 1.377 HN2 A2G 19 A2G H3 H3 H 0 1 N N N -6.324 9.299 79.524 0.016 0.898 1.796 H3 A2G 20 A2G HO3 HO3 H 0 1 N Y N -4.629 8.880 81.119 0.183 3.186 1.125 HO3 A2G 21 A2G H4 H4 H 0 1 N N N -5.597 11.126 80.870 -2.003 1.953 0.854 H4 A2G 22 A2G HO4 HO4 H 0 1 N Y N -3.560 12.118 80.359 -2.310 1.796 -1.510 HO4 A2G 23 A2G H5 H5 H 0 1 N N N -6.840 11.931 79.275 -2.079 -0.465 1.335 H5 A2G 24 A2G H61 H6 H 0 1 N N N -4.265 13.320 79.694 -4.044 0.671 0.258 H61 A2G 25 A2G H81 H8 H 0 1 N N N -4.822 5.176 76.086 4.564 -0.206 1.247 H81 A2G 26 A2G H82 H8A H 0 1 N N N -5.801 5.503 77.556 4.890 -1.527 0.099 H82 A2G 27 A2G H83 H8B H 0 1 N N N -6.261 6.247 75.987 5.227 0.158 -0.365 H83 A2G 28 A2G H62 H14 H 0 1 N N N -5.178 13.891 78.223 -3.424 0.164 -1.331 H62 A2G 29 A2G HO6 H15 H 0 1 N Y N -5.584 15.125 80.083 -4.989 -1.407 -0.444 HO6 A2G 30 # # 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 A2G O5 C5 SING N N 1 A2G C1 O5 SING N N 2 A2G C1 C2 SING N N 3 A2G C1 H1 SING N N 4 A2G O1 C1 SING N N 5 A2G O1 HO1 SING N N 6 A2G C2 C3 SING N N 7 A2G C2 H2 SING N N 8 A2G N2 C2 SING N N 9 A2G N2 HN2 SING N N 10 A2G C3 C4 SING N N 11 A2G C3 O3 SING N N 12 A2G C3 H3 SING N N 13 A2G O3 HO3 SING N N 14 A2G C4 O4 SING N N 15 A2G C4 H4 SING N N 16 A2G O4 HO4 SING N N 17 A2G C5 C4 SING N N 18 A2G C5 C6 SING N N 19 A2G C5 H5 SING N N 20 A2G C6 O6 SING N N 21 A2G C6 H61 SING N N 22 A2G C7 N2 SING N N 23 A2G O7 C7 DOUB N N 24 A2G C8 C7 SING N N 25 A2G C8 H81 SING N N 26 A2G C8 H82 SING N N 27 A2G C8 H83 SING N N 28 A2G C6 H62 SING N N 29 A2G O6 HO6 SING N N 30 # # 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 A2G SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)CO)C" A2G SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O" A2G SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" A2G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O" A2G SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)NC1C(C(C(OC1O)CO)O)O" A2G InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1" A2G InChIKey InChI 1.03 OVRNDRQMDRJTHS-CBQIKETKSA-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 A2G "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-alpha-D-galactopyranose" A2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide" A2G "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpNAca A2G "COMMON NAME" GMML 1.0 N-acetyl-a-D-galactopyranosamine A2G "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GalpNAc A2G "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GalNAc # # 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 A2G "CARBOHYDRATE ISOMER" D PDB ? A2G "CARBOHYDRATE RING" pyranose PDB ? A2G "CARBOHYDRATE ANOMER" alpha PDB ? A2G "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 A2G "Create component" 1999-07-08 RCSB A2G "Modify descriptor" 2011-06-04 RCSB A2G "Other modification" 2019-08-12 RCSB A2G "Other modification" 2019-12-19 RCSB A2G "Other modification" 2020-07-03 RCSB A2G "Modify name" 2020-07-17 RCSB A2G "Modify synonyms" 2020-07-17 RCSB A2G "Modify atom id" 2020-07-17 RCSB A2G "Modify component atom id" 2020-07-17 RCSB ##