data_49T # _chem_comp.id 49T _chem_comp.name 2-acetamido-2-deoxy-alpha-D-fucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-acetamido-2,6-deoxy-alpha-D-galactopyranose; 6-deoxy-N-acetyl-alpha-D-galactosamine; N-acetyl-alpha-D-fucopyranosamine; 2-acetamido-2-deoxy-alpha-D-fucose; 2-acetamido-2-deoxy-D-fucose; 2-acetamido-2-deoxy-fucose; 2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _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 205.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49T _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 4Y9V _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 49T "2-acetamido-2,6-deoxy-alpha-D-galactopyranose" PDB ? 2 49T 6-deoxy-N-acetyl-alpha-D-galactosamine PDB ? 3 49T N-acetyl-alpha-D-fucopyranosamine PDB ? 4 49T 2-acetamido-2-deoxy-alpha-D-fucose PDB ? 5 49T 2-acetamido-2-deoxy-D-fucose PDB ? 6 49T 2-acetamido-2-deoxy-fucose PDB ? 7 49T "2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose" 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 49T C1 C1 C 0 1 N N S -16.397 28.656 45.586 -0.047 1.302 0.050 C1 49T 1 49T C2 C2 C 0 1 N N R -15.493 29.008 46.772 0.460 -0.142 0.083 C2 49T 2 49T N2 N2 N 0 1 N N N -15.686 30.416 47.152 1.819 -0.196 -0.463 N2 49T 3 49T C7 C7 C 0 1 N N N -16.316 30.748 48.268 2.876 0.056 0.333 C7 49T 4 49T O7 O7 O 0 1 N N N -16.864 29.967 49.022 2.703 0.329 1.503 O7 49T 5 49T C8 C8 C 0 1 N N N -16.341 32.252 48.556 4.273 0.001 -0.229 C8 49T 6 49T O5 O5 O 0 1 N N N -16.092 27.413 45.060 -1.393 1.344 0.530 O5 49T 7 49T C5 C5 C 0 1 N N R -14.730 27.227 44.648 -2.314 0.579 -0.250 C5 49T 8 49T C6 C6 C 0 1 N N N -14.622 25.866 43.988 -3.720 0.720 0.337 C6 49T 9 49T C4 C4 C 0 1 N N R -13.820 27.407 45.860 -1.898 -0.894 -0.229 C4 49T 10 49T O4 O4 O 0 1 N N N -14.144 26.408 46.822 -1.953 -1.387 1.111 O4 49T 11 49T C3 C3 C 0 1 N N R -14.038 28.784 46.425 -0.467 -1.020 -0.762 C3 49T 12 49T O3 O3 O 0 1 N N N -13.275 28.918 47.655 -0.044 -2.382 -0.678 O3 49T 13 49T O1 O1 O 0 1 N Y N -16.252 29.709 44.653 -0.004 1.792 -1.291 O1 49T 14 49T H1 H1 H 0 1 N N N -17.433 28.649 45.955 0.585 1.924 0.685 H1 49T 15 49T H2 H2 H 0 1 N N N -15.760 28.361 47.621 0.467 -0.502 1.112 H2 49T 16 49T HN2 H3 H 0 1 N N N -15.334 31.137 46.555 1.957 -0.414 -1.398 HN2 49T 17 49T H81 H4 H 0 1 N N N -16.899 32.439 49.485 4.553 0.985 -0.605 H81 49T 18 49T H82 H5 H 0 1 N N N -15.311 32.621 48.667 4.968 -0.300 0.555 H82 49T 19 49T H83 H6 H 0 1 N N N -16.831 32.777 47.723 4.308 -0.723 -1.043 H83 49T 20 49T H5 H7 H 0 1 N N N -14.466 27.993 43.904 -2.310 0.943 -1.277 H5 49T 21 49T H61 H8 H 0 1 N N N -13.585 25.697 43.662 -4.016 1.769 0.323 H61 49T 22 49T H62 H9 H 0 1 N N N -14.911 25.086 44.707 -4.422 0.137 -0.258 H62 49T 23 49T H63 H10 H 0 1 N N N -15.291 25.827 43.116 -3.723 0.355 1.364 H63 49T 24 49T H4 H11 H 0 1 N N N -12.772 27.307 45.540 -2.573 -1.473 -0.859 H4 49T 25 49T HO4 H12 H 0 1 N Y N -13.585 26.508 47.583 -2.830 -1.333 1.514 HO4 49T 26 49T H3 H13 H 0 1 N N N -13.716 29.538 45.692 -0.435 -0.690 -1.801 H3 49T 27 49T HO3 H14 H 0 1 N Y N -13.408 29.786 48.018 -0.591 -2.997 -1.186 HO3 49T 28 49T HO1 H15 H 0 1 N Y N -16.474 30.534 45.069 -0.312 2.704 -1.387 HO1 49T 29 # # 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 49T C6 C5 SING N N 1 49T C5 O5 SING N N 2 49T C5 C4 SING N N 3 49T O5 C1 SING N N 4 49T C1 C2 SING N N 5 49T C4 C3 SING N N 6 49T C4 O4 SING N N 7 49T C3 C2 SING N N 8 49T C3 O3 SING N N 9 49T C2 N2 SING N N 10 49T N2 C7 SING N N 11 49T C7 C8 SING N N 12 49T C7 O7 DOUB N N 13 49T C1 O1 SING N N 14 49T C1 H1 SING N N 15 49T C2 H2 SING N N 16 49T N2 HN2 SING N N 17 49T C8 H81 SING N N 18 49T C8 H82 SING N N 19 49T C8 H83 SING N N 20 49T C5 H5 SING N N 21 49T C6 H61 SING N N 22 49T C6 H62 SING N N 23 49T C6 H63 SING N N 24 49T C4 H4 SING N N 25 49T O4 HO4 SING N N 26 49T C3 H3 SING N N 27 49T O3 HO3 SING N N 28 49T O1 HO1 SING N N 29 # # 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 49T SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)C)C" 49T InChI InChI 1.03 "InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7-,8+/m1/s1" 49T InChIKey InChI 1.03 XOCCAGJZGBCJME-VDUCJHRSSA-N 49T SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O" 49T SMILES CACTVS 3.385 "C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1O" 49T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C)O)O" 49T SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(C(O1)O)NC(=O)C)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 49T "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2,6-dideoxy-alpha-D-galactopyranose" 49T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S,3R,4R,5R,6R)-6-methyl-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" 49T "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DFucpNAca 49T "COMMON NAME" GMML 1.0 N-acetyl-a-D-fucopyranosamine 49T "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 FucNAc # # 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 49T "CARBOHYDRATE ISOMER" D PDB ? 49T "CARBOHYDRATE RING" pyranose PDB ? 49T "CARBOHYDRATE ANOMER" alpha PDB ? 49T "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 49T "Create component" 2015-02-18 EBI 49T "Initial release" 2017-02-01 RCSB 49T "Other modification" 2019-08-12 RCSB 49T "Other modification" 2019-12-19 RCSB 49T "Other modification" 2020-07-03 RCSB 49T "Modify name" 2020-07-17 RCSB 49T "Modify synonyms" 2020-07-17 RCSB 49T "Modify atom id" 2020-07-17 RCSB 49T "Modify component atom id" 2020-07-17 RCSB ##