data_2F8 # _chem_comp.id 2F8 _chem_comp.name "methyl 2-acetamido-2-deoxy-alpha-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 NDG _chem_comp.pdbx_synonyms ;methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside; methyl 2-acetamido-2-deoxy-alpha-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 2013-10-08 _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 235.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2F8 _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 4N32 _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 2F8 "methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside" PDB ? 2 2F8 "methyl 2-acetamido-2-deoxy-alpha-D-glucoside" PDB ? 3 2F8 "methyl 2-acetamido-2-deoxy-D-glucoside" PDB ? 4 2F8 "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 2F8 O6 O6 O 0 1 N N N 33.849 43.532 3.032 3.946 1.342 -0.538 O6 2F8 1 2F8 C6 C6 C 0 1 N N N 33.030 42.544 3.662 3.355 0.052 -0.707 C6 2F8 2 2F8 C5 C5 C 0 1 N N R 32.563 43.078 5.009 1.970 0.036 -0.056 C5 2F8 3 2F8 O5 O5 O 0 1 N N N 31.619 44.134 4.799 1.107 0.939 -0.750 O5 2F8 4 2F8 C1 C1 C 0 1 N N S 31.054 44.692 5.999 -0.211 1.022 -0.205 C1 2F8 5 2F8 O1 O1 O 0 1 N N N 31.992 45.548 6.659 -0.137 1.441 1.159 O1 2F8 6 2F8 CM CM C 0 1 N N N 32.615 46.487 5.781 0.264 2.802 1.329 CM 2F8 7 2F8 C2 C2 C 0 1 N N R 30.529 43.620 6.970 -0.880 -0.353 -0.282 C2 2F8 8 2F8 N2 N2 N 0 1 N N N 30.143 44.233 8.228 -2.209 -0.286 0.330 N2 2F8 9 2F8 C7 C7 C 0 1 N N N 28.913 44.191 8.738 -3.266 0.125 -0.398 C7 2F8 10 2F8 O7 O7 O 0 1 N N N 28.009 43.524 8.262 -3.117 0.439 -1.560 O7 2F8 11 2F8 C8 C8 C 0 1 N N N 28.707 45.022 9.968 -4.634 0.194 0.232 C8 2F8 12 2F8 C3 C3 C 0 1 N N R 31.556 42.524 7.209 -0.021 -1.373 0.472 C3 2F8 13 2F8 O3 O3 O 0 1 N N N 30.985 41.468 8.000 -0.599 -2.673 0.344 O3 2F8 14 2F8 C4 C4 C 0 1 N N S 31.958 41.968 5.860 1.389 -1.378 -0.127 C4 2F8 15 2F8 O4 O4 O 0 1 N N N 32.912 40.919 6.041 2.220 -2.273 0.615 O4 2F8 16 2F8 HO6 H1 H 0 1 N Y N 34.146 43.208 2.190 4.827 1.425 -0.927 HO6 2F8 17 2F8 H61 H2 H 0 1 N N N 32.158 42.328 3.028 3.259 -0.168 -1.770 H61 2F8 18 2F8 H62 H3 H 0 1 N N N 33.612 41.622 3.811 3.987 -0.701 -0.236 H62 2F8 19 2F8 H5 H4 H 0 1 N N N 33.440 43.476 5.541 2.055 0.343 0.986 H5 2F8 20 2F8 H1 H5 H 0 1 N N N 30.187 45.303 5.708 -0.796 1.743 -0.776 H1 2F8 21 2F8 H6 H6 H 0 1 N N N 33.320 47.110 6.350 -0.451 3.456 0.829 H6 2F8 22 2F8 H7 H7 H 0 1 N N N 33.158 45.946 4.992 0.295 3.042 2.391 H7 2F8 23 2F8 H8 H8 H 0 1 N N N 31.846 47.128 5.324 1.253 2.946 0.894 H8 2F8 24 2F8 H2 H9 H 0 1 N N N 29.641 43.159 6.512 -0.973 -0.655 -1.325 H2 2F8 25 2F8 HN2 H10 H 0 1 N N N 30.847 44.719 8.746 -2.329 -0.537 1.260 HN2 2F8 26 2F8 H81 H11 H 0 1 N N N 27.669 44.913 10.315 -4.571 -0.123 1.272 H81 2F8 27 2F8 H82 H12 H 0 1 N N N 29.395 44.685 10.757 -5.003 1.219 0.186 H82 2F8 28 2F8 H83 H13 H 0 1 N N N 28.906 46.078 9.734 -5.316 -0.462 -0.308 H83 2F8 29 2F8 H3 H14 H 0 1 N N N 32.438 42.950 7.710 0.031 -1.099 1.526 H3 2F8 30 2F8 HO3 H15 H 0 1 N Y N 30.730 41.810 8.849 -0.106 -3.370 0.798 HO3 2F8 31 2F8 H4 H16 H 0 1 N N N 31.062 41.581 5.352 1.343 -1.702 -1.167 H4 2F8 32 2F8 HO4 H17 H 0 1 N Y N 32.529 40.230 6.572 3.131 -2.323 0.293 HO4 2F8 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 2F8 O6 C6 SING N N 1 2F8 C6 C5 SING N N 2 2F8 O5 C5 SING N N 3 2F8 O5 C1 SING N N 4 2F8 C5 C4 SING N N 5 2F8 CM O1 SING N N 6 2F8 C4 O4 SING N N 7 2F8 C4 C3 SING N N 8 2F8 C1 O1 SING N N 9 2F8 C1 C2 SING N N 10 2F8 C2 C3 SING N N 11 2F8 C2 N2 SING N N 12 2F8 C3 O3 SING N N 13 2F8 N2 C7 SING N N 14 2F8 O7 C7 DOUB N N 15 2F8 C7 C8 SING N N 16 2F8 O6 HO6 SING N N 17 2F8 C6 H61 SING N N 18 2F8 C6 H62 SING N N 19 2F8 C5 H5 SING N N 20 2F8 C1 H1 SING N N 21 2F8 CM H6 SING N N 22 2F8 CM H7 SING N N 23 2F8 CM H8 SING N N 24 2F8 C2 H2 SING N N 25 2F8 N2 HN2 SING N N 26 2F8 C8 H81 SING N N 27 2F8 C8 H82 SING N N 28 2F8 C8 H83 SING N N 29 2F8 C3 H3 SING N N 30 2F8 O3 HO3 SING N N 31 2F8 C4 H4 SING N N 32 2F8 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 2F8 SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1OC)CO)C" 2F8 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" 2F8 InChIKey InChI 1.03 ZEVOCXOZYFLVKN-OKNNCHMLSA-N 2F8 SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" 2F8 SMILES CACTVS 3.385 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" 2F8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O" 2F8 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1OC)CO)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 2F8 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside" 2F8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" 2F8 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAc[1Me]a 2F8 "COMMON NAME" GMML 1.0 1-methyl-N-acetyl-a-D-glucopyranose # _pdbx_chem_comp_related.comp_id 2F8 _pdbx_chem_comp_related.related_comp_id NDG _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 2F8 C1 NDG C1 "Carbohydrate core" 2 2F8 C2 NDG C2 "Carbohydrate core" 3 2F8 C3 NDG C3 "Carbohydrate core" 4 2F8 C4 NDG C4 "Carbohydrate core" 5 2F8 C5 NDG C5 "Carbohydrate core" 6 2F8 C6 NDG C6 "Carbohydrate core" 7 2F8 C7 NDG C7 "Carbohydrate core" 8 2F8 C8 NDG C8 "Carbohydrate core" 9 2F8 N2 NDG N2 "Carbohydrate core" 10 2F8 O1 NDG O1 "Carbohydrate core" 11 2F8 O3 NDG O3 "Carbohydrate core" 12 2F8 O4 NDG O4 "Carbohydrate core" 13 2F8 O5 NDG O5 "Carbohydrate core" 14 2F8 O6 NDG O6 "Carbohydrate core" 15 2F8 O7 NDG O7 "Carbohydrate core" 16 2F8 HO6 NDG HO6 "Carbohydrate core" 17 2F8 HN2 NDG HN2 "Carbohydrate core" 18 2F8 H81 NDG H81 "Carbohydrate core" 19 2F8 H82 NDG H82 "Carbohydrate core" 20 2F8 H83 NDG H83 "Carbohydrate core" 21 2F8 H3 NDG H3 "Carbohydrate core" 22 2F8 HO3 NDG HO3 "Carbohydrate core" 23 2F8 H4 NDG H4 "Carbohydrate core" 24 2F8 HO4 NDG HO4 "Carbohydrate core" 25 2F8 H61 NDG H61 "Carbohydrate core" 26 2F8 H62 NDG H62 "Carbohydrate core" 27 2F8 H5 NDG H5 "Carbohydrate core" 28 2F8 H1 NDG H1 "Carbohydrate core" 29 2F8 H2 NDG H2 "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 2F8 "CARBOHYDRATE ISOMER" D PDB ? 2F8 "CARBOHYDRATE RING" pyranose PDB ? 2F8 "CARBOHYDRATE ANOMER" alpha PDB ? 2F8 "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 2F8 "Create component" 2013-10-08 RCSB 2F8 "Modify internal type" 2013-11-11 RCSB 2F8 "Initial release" 2013-11-20 RCSB 2F8 "Other modification" 2020-07-03 RCSB 2F8 "Modify parent residue" 2020-07-17 RCSB 2F8 "Modify name" 2020-07-17 RCSB 2F8 "Modify synonyms" 2020-07-17 RCSB 2F8 "Modify linking type" 2020-07-17 RCSB 2F8 "Modify atom id" 2020-07-17 RCSB 2F8 "Modify component atom id" 2020-07-17 RCSB 2F8 "Modify leaving atom flag" 2020-07-17 RCSB ##