data_NG6 # _chem_comp.id NG6 _chem_comp.name 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O9 S" _chem_comp.mon_nstd_parent_comp_id NGA _chem_comp.pdbx_synonyms ;N-ACETYL-D-GALACTOSAMINE 6-SULFATE; N-acetyl-6-O-sulfo-beta-D-galactosamine; 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactose; 2-acetamido-2-deoxy-6-O-sulfo-D-galactose; 2-acetamido-2-deoxy-6-O-sulfo-galactose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-12 _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 301.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NG6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HMW _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 NG6 "N-ACETYL-D-GALACTOSAMINE 6-SULFATE" PDB ? 2 NG6 N-acetyl-6-O-sulfo-beta-D-galactosamine PDB ? 3 NG6 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactose PDB ? 4 NG6 2-acetamido-2-deoxy-6-O-sulfo-D-galactose PDB ? 5 NG6 2-acetamido-2-deoxy-6-O-sulfo-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 NG6 C1 C1 C 0 1 N N R 33.282 27.058 45.521 0.926 -0.438 1.396 C1 NG6 1 NG6 C2 C2 C 0 1 N N R 32.641 27.704 46.737 -0.214 -0.035 2.333 C2 NG6 2 NG6 C3 C3 C 0 1 N N R 31.124 27.641 46.557 -1.532 -0.601 1.791 C3 NG6 3 NG6 C4 C4 C 0 1 N N R 30.687 28.262 45.219 -1.694 -0.154 0.334 C4 NG6 4 NG6 C5 C5 C 0 1 N N R 31.568 27.833 44.026 -0.441 -0.548 -0.452 C5 NG6 5 NG6 C6 C6 C 0 1 N N N 31.391 28.761 42.837 -0.610 -0.133 -1.915 C6 NG6 6 NG6 C7 C7 C 0 1 N N N 33.850 27.652 48.831 0.726 0.150 4.573 C7 NG6 7 NG6 C8 C8 C 0 1 N N N 34.257 26.933 50.080 0.985 -0.405 5.950 C8 NG6 8 NG6 N2 N N 0 1 N N N 33.048 27.034 47.962 0.036 -0.576 3.672 N2 NG6 9 NG6 O1 O1 O 0 1 N Y N 34.655 27.025 45.677 2.162 0.060 1.910 O1 NG6 10 NG6 O3 O3 O 0 1 N N N 30.484 28.332 47.642 -2.627 -0.110 2.568 O3 NG6 11 NG6 O4 O4 O 0 1 N N N 30.648 29.679 45.324 -1.864 1.263 0.284 O4 NG6 12 NG6 O5 O5 O 0 1 N N N 32.979 27.849 44.366 0.699 0.106 0.098 O5 NG6 13 NG6 O6 O6 O 0 1 N N N 32.138 28.308 41.717 0.555 -0.506 -2.653 O6 NG6 14 NG6 O7 O7 O 0 1 N N N 34.270 28.800 48.645 1.139 1.251 4.276 O7 NG6 15 NG6 S S S 0 1 N N N 31.697 28.876 40.475 0.324 -0.068 -4.092 S NG6 16 NG6 O1S O1S O 0 1 N N N 32.837 28.766 39.614 1.182 -0.877 -4.884 O1S NG6 17 NG6 O2S O2S O 0 1 N N N 30.619 28.106 39.940 -1.085 0.030 -4.243 O2S NG6 18 NG6 O3S O3S O 0 1 N N N 31.300 30.254 40.574 0.855 1.351 -4.226 O3S NG6 19 NG6 H1 H1 H 0 1 N N N 32.890 26.020 45.404 0.973 -1.525 1.329 H1 NG6 20 NG6 H2 H2 H 0 1 N N N 32.973 28.764 46.824 -0.277 1.051 2.385 H2 NG6 21 NG6 H3 H3 H 0 1 N N N 30.819 26.568 46.553 -1.508 -1.689 1.840 H3 NG6 22 NG6 H4 H4 H 0 1 N N N 29.664 27.872 45.007 -2.566 -0.641 -0.101 H4 NG6 23 NG6 H5 H5 H 0 1 N N N 31.240 26.798 43.768 -0.302 -1.627 -0.394 H5 NG6 24 NG6 H61 H61 H 0 1 N N N 30.314 28.900 42.582 -1.482 -0.634 -2.336 H61 NG6 25 NG6 H62 H62 H 0 1 N N N 31.642 29.815 43.098 -0.746 0.945 -1.973 H62 NG6 26 NG6 H81 H81 H 0 1 N N N 34.927 27.449 50.806 1.553 0.319 6.533 H81 NG6 27 NG6 H82 H82 H 0 1 N N N 33.339 26.595 50.615 0.035 -0.606 6.445 H82 NG6 28 NG6 H83 H83 H 0 1 N N N 34.716 25.956 49.799 1.554 -1.331 5.867 H83 NG6 29 NG6 HN2 HN H 0 1 N N N 32.758 26.091 48.222 -0.293 -1.456 3.909 HN2 NG6 30 NG6 HO1 HO1 H 0 1 N Y N 35.055 26.620 44.916 2.853 -0.214 1.292 HO1 NG6 31 NG6 HO3 HO3 H 0 1 N Y N 29.541 28.292 47.530 -3.432 -0.483 2.183 HO3 NG6 32 NG6 HO4 HO4 H 0 1 N Y N 30.378 30.062 44.497 -1.955 1.501 -0.648 HO4 NG6 33 NG6 HOS3 HOS3 H 0 0 N N N 31.008 30.630 39.751 0.703 1.621 -5.142 HOS3 NG6 34 # # 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 NG6 C1 C2 SING N N 1 NG6 C1 O1 SING N N 2 NG6 C1 O5 SING N N 3 NG6 C1 H1 SING N N 4 NG6 C2 C3 SING N N 5 NG6 C2 N2 SING N N 6 NG6 C2 H2 SING N N 7 NG6 C3 C4 SING N N 8 NG6 C3 O3 SING N N 9 NG6 C3 H3 SING N N 10 NG6 C4 C5 SING N N 11 NG6 C4 O4 SING N N 12 NG6 C4 H4 SING N N 13 NG6 C5 C6 SING N N 14 NG6 C5 O5 SING N N 15 NG6 C5 H5 SING N N 16 NG6 C6 O6 SING N N 17 NG6 C6 H61 SING N N 18 NG6 C6 H62 SING N N 19 NG6 C7 C8 SING N N 20 NG6 C7 N2 SING N N 21 NG6 C7 O7 DOUB N N 22 NG6 C8 H81 SING N N 23 NG6 C8 H82 SING N N 24 NG6 C8 H83 SING N N 25 NG6 N2 HN2 SING N N 26 NG6 O1 HO1 SING N N 27 NG6 O3 HO3 SING N N 28 NG6 O4 HO4 SING N N 29 NG6 O6 S SING N N 30 NG6 S O1S DOUB N N 31 NG6 S O2S DOUB N N 32 NG6 S O3S SING N N 33 NG6 O3S HOS3 SING N N 34 # # 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 NG6 SMILES ACDLabs 10.04 "O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O" NG6 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@@H]1O" NG6 SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O" NG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O" NG6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O" NG6 InChI InChI 1.03 "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1" NG6 InChIKey InChI 1.03 WJFVEEAIYIOATH-JAJWTYFOSA-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 NG6 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-galactopyranose" NG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate" NG6 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpNAc[6S]b NG6 "COMMON NAME" GMML 1.0 N-acetyl-6-sulfo-b-D-galactopyranose NG6 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GalpNAc6SO3 # _pdbx_chem_comp_related.comp_id NG6 _pdbx_chem_comp_related.related_comp_id NGA _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 NG6 C1 NGA C1 "Carbohydrate core" 2 NG6 C2 NGA C2 "Carbohydrate core" 3 NG6 C3 NGA C3 "Carbohydrate core" 4 NG6 C4 NGA C4 "Carbohydrate core" 5 NG6 C5 NGA C5 "Carbohydrate core" 6 NG6 C6 NGA C6 "Carbohydrate core" 7 NG6 C7 NGA C7 "Carbohydrate core" 8 NG6 C8 NGA C8 "Carbohydrate core" 9 NG6 N2 NGA N2 "Carbohydrate core" 10 NG6 O1 NGA O1 "Carbohydrate core" 11 NG6 O3 NGA O3 "Carbohydrate core" 12 NG6 O4 NGA O4 "Carbohydrate core" 13 NG6 O5 NGA O5 "Carbohydrate core" 14 NG6 O6 NGA O6 "Carbohydrate core" 15 NG6 O7 NGA O7 "Carbohydrate core" 16 NG6 H1 NGA H1 "Carbohydrate core" 17 NG6 H2 NGA H2 "Carbohydrate core" 18 NG6 H3 NGA H3 "Carbohydrate core" 19 NG6 H4 NGA H4 "Carbohydrate core" 20 NG6 H5 NGA H5 "Carbohydrate core" 21 NG6 H61 NGA H61 "Carbohydrate core" 22 NG6 H62 NGA H62 "Carbohydrate core" 23 NG6 H81 NGA H81 "Carbohydrate core" 24 NG6 H82 NGA H82 "Carbohydrate core" 25 NG6 H83 NGA H83 "Carbohydrate core" 26 NG6 HN2 NGA HN2 "Carbohydrate core" 27 NG6 HO1 NGA HO1 "Carbohydrate core" 28 NG6 HO3 NGA HO3 "Carbohydrate core" 29 NG6 HO4 NGA HO4 "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 NG6 "CARBOHYDRATE ISOMER" D PDB ? NG6 "CARBOHYDRATE RING" pyranose PDB ? NG6 "CARBOHYDRATE ANOMER" beta PDB ? NG6 "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 NG6 "Create component" 2000-12-12 RCSB NG6 "Modify descriptor" 2011-06-04 RCSB NG6 "Other modification" 2020-07-03 RCSB NG6 "Modify parent residue" 2020-07-17 RCSB NG6 "Modify name" 2020-07-17 RCSB NG6 "Modify synonyms" 2020-07-17 RCSB NG6 "Modify linking type" 2020-07-17 RCSB NG6 "Modify atom id" 2020-07-17 RCSB NG6 "Modify component atom id" 2020-07-17 RCSB NG6 "Modify leaving atom flag" 2020-07-17 RCSB ##