data_DT6 # _chem_comp.id DT6 _chem_comp.name "2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose; 2,4-bisacetamido-2,4-dideoxy-beta-D-glucose; 2,4-bisacetamido-2,4-dideoxy-D-glucose; 2,4-bisacetamido-2,4-dideoxy-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-29 _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 262.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DT6 _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 2HI2 _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 DT6 "2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose" PDB ? 2 DT6 "2,4-bisacetamido-2,4-dideoxy-beta-D-glucose" PDB ? 3 DT6 "2,4-bisacetamido-2,4-dideoxy-D-glucose" PDB ? 4 DT6 "2,4-bisacetamido-2,4-dideoxy-glucose" 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 DT6 O1 O1 O 0 1 N Y N 5.031 47.030 6.388 2.297 2.042 0.083 O1 DT6 1 DT6 C1 C1 C 0 1 N N R 3.805 46.411 6.632 1.229 1.236 -0.418 C1 DT6 2 DT6 C2 C2 C 0 1 N N R 3.071 46.168 5.296 1.410 -0.206 0.060 C2 DT6 3 DT6 N2 N2 N 0 1 N N N 2.842 47.432 4.622 2.659 -0.749 -0.480 N2 DT6 4 DT6 C3 C3 C 0 1 N N S 1.750 45.397 5.534 0.230 -1.051 -0.431 C3 DT6 5 DT6 N3 N3 N 0 1 N N N 0.884 43.291 6.528 -2.214 -1.186 -0.449 N3 DT6 6 DT6 O3 O3 O 0 1 N N N 1.080 45.127 4.275 0.353 -2.382 0.072 O3 DT6 7 DT6 C4 C4 C 0 1 N N S 2.086 44.076 6.261 -1.075 -0.429 0.076 C4 DT6 8 DT6 C5 C5 C 0 1 N N S 2.830 44.407 7.571 -1.160 1.022 -0.403 C5 DT6 9 DT6 O5 O5 O 0 1 N N N 4.049 45.150 7.293 -0.017 1.744 0.062 O5 DT6 10 DT6 C6 C6 C 0 1 N N N 3.234 43.175 8.337 -2.431 1.669 0.149 C6 DT6 11 DT6 O6 O6 O 0 1 N N N 2.115 42.600 8.987 -2.571 2.984 -0.391 O6 DT6 12 DT6 C7 C7 C 0 1 N N N 3.181 47.569 3.342 3.823 -0.527 0.161 C7 DT6 13 DT6 O7 O7 O 0 1 N N N 3.661 46.647 2.674 3.837 0.121 1.186 O7 DT6 14 DT6 C8 C8 C 0 1 N N N 2.925 48.935 2.722 5.108 -1.085 -0.395 C8 DT6 15 DT6 O8 O8 O 0 1 N N N 1.706 41.383 5.597 -3.503 -0.547 1.239 O8 DT6 16 DT6 C9 C9 C 0 1 N N N 0.795 42.001 6.170 -3.389 -1.179 0.211 C9 DT6 17 DT6 C10 C10 C 0 1 N N N -0.522 41.305 6.509 -4.561 -1.957 -0.330 C10 DT6 18 DT6 HO1 HO1 H 0 1 N Y N 5.481 47.178 7.212 2.247 2.971 -0.181 HO1 DT6 19 DT6 H1 H1 H 0 1 N N N 3.171 47.048 7.267 1.236 1.262 -1.508 H1 DT6 20 DT6 H2 H2 H 0 1 N N N 3.718 45.539 4.667 1.444 -0.227 1.150 H2 DT6 21 DT6 HN2 HN2 H 0 1 N N N 2.431 48.198 5.117 2.648 -1.267 -1.300 HN2 DT6 22 DT6 H3 H3 H 0 1 N N N 1.100 46.002 6.183 0.225 -1.071 -1.521 H3 DT6 23 DT6 HN3 HN3 H 0 1 N N N 0.109 43.725 6.988 -2.123 -1.691 -1.272 HN3 DT6 24 DT6 HO3 HO3 H 0 1 N Y N 0.273 44.654 4.440 1.161 -2.835 -0.204 HO3 DT6 25 DT6 H4 H4 H 0 1 N N N 2.764 43.494 5.619 -1.091 -0.456 1.166 H4 DT6 26 DT6 H5 H5 H 0 1 N N N 2.165 45.015 8.202 -1.184 1.044 -1.493 H5 DT6 27 DT6 H61 H6 H 0 1 N N N 3.663 42.441 7.639 -3.296 1.067 -0.131 H61 DT6 28 DT6 H62 H6A H 0 1 N N N 3.988 43.449 9.090 -2.367 1.727 1.236 H62 DT6 29 DT6 HO6 HO6 H 0 1 N Y N 2.389 41.825 9.464 -3.357 3.455 -0.083 HO6 DT6 30 DT6 H81 H8 H 0 1 N N N 3.228 48.921 1.665 4.898 -1.635 -1.313 H81 DT6 31 DT6 H82 H8A H 0 1 N N N 1.854 49.175 2.793 5.796 -0.268 -0.610 H82 DT6 32 DT6 H83 H8B H 0 1 N N N 3.508 49.697 3.260 5.558 -1.757 0.336 H83 DT6 33 DT6 H10 H10 H 0 1 N N N -0.482 40.259 6.170 -5.142 -1.322 -0.999 H10 DT6 34 DT6 H10A H10A H 0 0 N N N -0.681 41.332 7.597 -4.198 -2.826 -0.878 H10A DT6 35 DT6 H10B H10B H 0 0 N N N -1.351 41.823 6.004 -5.191 -2.286 0.496 H10B DT6 36 # # 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 DT6 O1 C1 SING N N 1 DT6 O1 HO1 SING N N 2 DT6 C2 C1 SING N N 3 DT6 C1 O5 SING N N 4 DT6 C1 H1 SING N N 5 DT6 N2 C2 SING N N 6 DT6 C2 C3 SING N N 7 DT6 C2 H2 SING N N 8 DT6 C7 N2 SING N N 9 DT6 N2 HN2 SING N N 10 DT6 O3 C3 SING N N 11 DT6 C3 C4 SING N N 12 DT6 C3 H3 SING N N 13 DT6 C9 N3 SING N N 14 DT6 C4 N3 SING N N 15 DT6 N3 HN3 SING N N 16 DT6 O3 HO3 SING N N 17 DT6 C4 C5 SING N N 18 DT6 C4 H4 SING N N 19 DT6 O5 C5 SING N N 20 DT6 C5 C6 SING N N 21 DT6 C5 H5 SING N N 22 DT6 C6 O6 SING N N 23 DT6 C6 H61 SING N N 24 DT6 C6 H62 SING N N 25 DT6 O6 HO6 SING N N 26 DT6 O7 C7 DOUB N N 27 DT6 C8 C7 SING N N 28 DT6 C8 H81 SING N N 29 DT6 C8 H82 SING N N 30 DT6 C8 H83 SING N N 31 DT6 O8 C9 DOUB N N 32 DT6 C9 C10 SING N N 33 DT6 C10 H10 SING N N 34 DT6 C10 H10A SING N N 35 DT6 C10 H10B SING N N 36 # # 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 DT6 SMILES ACDLabs 12.01 "O=C(NC1C(OC(O)C(NC(=O)C)C1O)CO)C" DT6 InChI InChI 1.03 "InChI=1S/C10H18N2O6/c1-4(14)11-7-6(3-13)18-10(17)8(9(7)16)12-5(2)15/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9+,10-/m1/s1" DT6 InChIKey InChI 1.03 VNVBLPSANNIIQI-GRDBIXFFSA-N DT6 SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](NC(C)=O)[C@@H]1O" DT6 SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](NC(C)=O)[CH]1O" DT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O)CO" DT6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(OC(C(C1O)NC(=O)C)O)CO" # # 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 DT6 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose" DT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S,3S,4S,5R,6R)-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]ethanamide" DT6 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAc[4NAc]b DT6 "COMMON NAME" GMML 1.0 N-acetyl-b-D-glucopyranose DT6 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc4NAc # # 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 DT6 "CARBOHYDRATE ISOMER" D PDB ? DT6 "CARBOHYDRATE RING" pyranose PDB ? DT6 "CARBOHYDRATE ANOMER" beta PDB ? DT6 "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 DT6 "Create component" 2006-06-29 RCSB DT6 "Modify descriptor" 2011-06-04 RCSB DT6 "Other modification" 2013-01-08 RCSB DT6 "Other modification" 2020-07-03 RCSB DT6 "Modify name" 2020-07-17 RCSB DT6 "Modify synonyms" 2020-07-17 RCSB DT6 "Modify linking type" 2020-07-17 RCSB DT6 "Modify atom id" 2020-07-17 RCSB DT6 "Modify component atom id" 2020-07-17 RCSB DT6 "Modify leaving atom flag" 2020-07-17 RCSB ##