data_BBK # _chem_comp.id BBK _chem_comp.name 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose; 2-acetamido-2-deoxy-5-thio-alpha-D-galactose; 2-acetamido-2-deoxy-5-thio-D-galactose; 2-acetamido-2-deoxy-5-thio-galactose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-30 _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 237.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBK _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 4D0Z _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 BBK "2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose" PDB ? 2 BBK 2-acetamido-2-deoxy-5-thio-alpha-D-galactose PDB ? 3 BBK 2-acetamido-2-deoxy-5-thio-D-galactose PDB ? 4 BBK 2-acetamido-2-deoxy-5-thio-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 BBK C1 C1 C 0 1 N N S 22.954 -27.863 -18.566 0.525 1.343 -0.232 C1 BBK 1 BBK O1 O1 O 0 1 N N N 22.539 -28.103 -17.291 0.513 1.588 -1.639 O1 BBK 2 BBK C2 C2 C 0 1 N N R 22.904 -26.353 -18.766 0.900 -0.117 0.032 C2 BBK 3 BBK N2 N2 N 0 1 N N N 23.526 -25.573 -17.713 2.261 -0.364 -0.449 N2 BBK 4 BBK C3 C3 C 0 1 N N R 21.450 -26.017 -18.625 -0.070 -1.044 -0.695 C3 BBK 5 BBK O3 O3 O 0 1 N N N 21.259 -24.638 -18.504 0.435 -2.380 -0.654 O3 BBK 6 BBK C4 C4 C 0 1 N N R 20.596 -26.672 -19.687 -1.447 -1.007 -0.038 C4 BBK 7 BBK O4 O4 O 0 1 N N N 20.860 -26.126 -20.943 -1.304 -1.189 1.372 O4 BBK 8 BBK C5 C5 C 0 1 N N R 20.772 -28.179 -19.571 -2.120 0.341 -0.310 C5 BBK 9 BBK S5 S5 S 0 1 N N N 22.120 -28.619 -19.470 -1.127 1.661 0.456 S5 BBK 10 BBK C6 C6 C 0 1 N N N 19.990 -28.902 -20.648 -3.526 0.343 0.292 C6 BBK 11 BBK O6 O6 O 0 1 N N N 18.662 -28.934 -20.182 -4.266 -0.766 -0.224 O6 BBK 12 BBK C7 C7 C 0 1 N N N 24.724 -25.646 -17.198 3.317 -0.084 0.340 C7 BBK 13 BBK O7 O7 O 0 1 N N N 25.691 -25.343 -17.818 3.140 0.372 1.450 O7 BBK 14 BBK C8 C8 C 0 1 N N N 24.841 -26.092 -15.770 4.717 -0.338 -0.155 C8 BBK 15 BBK H1 H1 H 0 1 N N N 23.998 -28.186 -18.690 1.252 1.999 0.247 H1 BBK 16 BBK HO1 HO1 H 0 1 N N N 23.079 -27.611 -16.684 0.278 2.495 -1.879 HO1 BBK 17 BBK H2 H2 H 0 1 N N N 23.282 -26.077 -19.761 0.855 -0.315 1.103 H2 BBK 18 BBK HN2 HN2 H 0 1 N N N 22.943 -24.864 -17.317 2.403 -0.729 -1.337 HN2 BBK 19 BBK H3 H3 H 0 1 N N N 21.132 -26.467 -17.673 -0.160 -0.726 -1.734 H3 BBK 20 BBK HO3 HO3 H 0 1 N N N 20.331 -24.453 -18.416 -0.130 -3.028 -1.097 HO3 BBK 21 BBK H4 H4 H 0 1 N N N 19.548 -26.456 -19.431 -2.064 -1.808 -0.445 H4 BBK 22 BBK HO4 HO4 H 0 1 N N N 20.314 -26.551 -21.594 -2.144 -1.267 1.846 HO4 BBK 23 BBK H5 H5 H 0 1 N N N 20.285 -28.455 -18.624 -2.181 0.508 -1.386 H5 BBK 24 BBK H6 H6 H 0 1 N N N 20.051 -28.356 -21.601 -3.457 0.260 1.377 H6 BBK 25 BBK H6A H6A H 0 1 N N N 20.375 -29.923 -20.785 -4.033 1.271 0.029 H6A BBK 26 BBK HO6 HO6 H 0 1 N N N 18.114 -29.379 -20.818 -5.170 -0.828 0.116 HO6 BBK 27 BBK H8 H8 H 0 1 N N N 25.898 -26.076 -15.466 4.677 -0.746 -1.165 H8 BBK 28 BBK H8A H8A H 0 1 N N N 24.264 -25.413 -15.125 5.275 0.598 -0.163 H8A BBK 29 BBK H8B H8B H 0 1 N N N 24.447 -27.114 -15.672 5.213 -1.051 0.505 H8B BBK 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 BBK S5 C1 SING N N 1 BBK C2 C1 SING N N 2 BBK C1 O1 SING N N 3 BBK C1 H1 SING N N 4 BBK O1 HO1 SING N N 5 BBK C2 C3 SING N N 6 BBK C2 N2 SING N N 7 BBK C2 H2 SING N N 8 BBK N2 C7 SING N N 9 BBK N2 HN2 SING N N 10 BBK C4 C3 SING N N 11 BBK C3 O3 SING N N 12 BBK C3 H3 SING N N 13 BBK O3 HO3 SING N N 14 BBK O4 C4 SING N N 15 BBK C4 C5 SING N N 16 BBK C4 H4 SING N N 17 BBK O4 HO4 SING N N 18 BBK C6 C5 SING N N 19 BBK C5 S5 SING N N 20 BBK C5 H5 SING N N 21 BBK C6 O6 SING N N 22 BBK C6 H6 SING N N 23 BBK C6 H6A SING N N 24 BBK O6 HO6 SING N N 25 BBK O7 C7 DOUB N N 26 BBK C7 C8 SING N N 27 BBK C8 H8 SING N N 28 BBK C8 H8A SING N N 29 BBK C8 H8B 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 BBK SMILES ACDLabs 12.01 "C1(O)C(C(O)C(C(S1)CO)O)NC(C)=O" BBK InChI InChI 1.03 "InChI=1S/C8H15NO5S/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" BBK InChIKey InChI 1.03 DYCCLPFFILCZGU-CBQIKETKSA-N BBK SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O)[C@@H]1O" BBK SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)S[CH](CO)[CH](O)[CH]1O" BBK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](S[C@@H]1O)CO)O)O" BBK SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(SC1O)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 BBK "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose" BBK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)thian-3-yl]ethanamide" # # 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 BBK "CARBOHYDRATE ISOMER" D PDB ? BBK "CARBOHYDRATE RING" thiopyranose PDB ? BBK "CARBOHYDRATE ANOMER" alpha PDB ? BBK "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 BBK "Create component" 2014-04-30 EBI BBK "Initial release" 2014-05-28 RCSB BBK "Other modification" 2018-04-17 RCSB BBK "Other modification" 2020-07-03 RCSB BBK "Modify name" 2020-07-17 RCSB BBK "Modify synonyms" 2020-07-17 RCSB BBK "Modify linking type" 2020-07-17 RCSB ##